16559 lines
726 KiB
Plaintext
16559 lines
726 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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||
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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)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
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)
|
||
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 08:31:21 2019
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Host name : nazare024.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/N2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| 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
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
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
|
||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
|
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BASIS
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||
cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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||
N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.200
|
||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
||
|
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Symmetry Independent Centres
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||
----------------------------
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||
7 : 0.00000000 0.00000000 0.60000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
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|
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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|
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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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
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.823307 0.000000 1.000000 0.000000
|
||
IC 2.823307 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 179002.48 MHz ( 5.970880 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 40.833333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.36 seconds
|
||
Total CPU time used in HERMIT: 0.38 seconds
|
||
Total wall time used in HERMIT: 0.10 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
|
||
-16.032202 -1.436951 -0.278945
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.759266
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.759266
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.709342 -0.763973 -0.056188
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.258134
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.258134
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:31:21 2019
|
||
Host name : nazare024.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -105.829244089 5.85D+00 -1.06D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.943383
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -106.835231531 1.79D+00 -1.01D+00 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.891341
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -106.924461383 2.38D-01 -8.92D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.913570
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -106.929257292 5.98D-02 -4.80D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914144
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -106.929613100 5.66D-03 -3.56D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914247
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -106.929616248 8.96D-04 -3.15D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914270
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -106.929616312 8.16D-05 -6.36D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914265
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -106.929616312 6.21D-06 -6.02D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.914266
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -106.929616312 7.07D-07 -3.61D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -106.929616312284 7.07D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.69422701 -1.61093033 -0.65581446 0.43464694 0.50885620
|
||
1.07210168 1.51174972 1.98871702 3.52061771 4.02640901
|
||
4.50212750 5.05267486 6.08906563 8.33523600 11.92367293
|
||
14.38024301
|
||
|
||
2 B3u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371
|
||
4.46445552 5.22897259 6.89488740
|
||
|
||
3 B2u -0.95308987 0.43280696 1.62122296 2.21357086 3.84611371
|
||
4.46445552 5.22897259 6.89488740
|
||
|
||
4 B1g 1.07210168 4.02640901 5.05267486
|
||
|
||
5 B1u -15.51077169 -0.59393233 0.42701569 0.84647673 1.66842453
|
||
1.70777705 2.10496917 3.90094449 4.59626958 4.72716060
|
||
5.90615706 6.86831087 7.10019346 12.14866657 12.94814494
|
||
55.45893817
|
||
|
||
6 B2g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198
|
||
5.06589351 7.03420530 10.66948737
|
||
|
||
7 B3g 0.39083499 0.92781041 2.02860482 3.87807281 4.95011198
|
||
5.06589351 7.03420530 10.66948737
|
||
|
||
8 Au 1.66842453 4.59626958 7.10019346
|
||
|
||
E(LUMO) : 0.39083499 au (symmetry 7)
|
||
- E(HOMO) : -0.59393233 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.98476732 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.154 0.031
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -106.929616312284
|
||
@ Nuclear repulsion: 40.833333333333
|
||
@ Electronic energy: -147.762949645618
|
||
|
||
@ Final gradient norm: 0.000000706780
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:31:21 2019
|
||
Host name : nazare024.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 N :s 0.7054 -0.0576 0.0113 -0.1110 -0.0588 0.0000 -0.0481
|
||
2 N :s 0.0342 0.8071 0.0393 -0.1634 -0.3223 0.0000 -0.6246
|
||
3 N :s -0.0079 -0.0974 0.0603 0.4661 -0.5215 -0.0000 1.5989
|
||
4 N :s -0.0141 -0.2246 0.2686 -1.8818 0.6129 -0.0000 -1.1755
|
||
5 N :pz -0.0347 -0.6929 0.9478 0.2864 0.1850 0.0000 0.4484
|
||
6 N :pz 0.0338 0.4074 -0.3605 -0.0191 0.0561 -0.0000 0.0180
|
||
7 N :pz 0.0114 0.2274 -0.1764 -0.2302 -2.2873 -0.0000 1.7669
|
||
8 N :dxx -0.0036 -0.0102 0.0145 0.0661 -0.0272 0.0032 0.1335
|
||
9 N :dyy -0.0036 -0.0102 0.0145 0.0661 -0.0272 -0.0032 0.1335
|
||
10 N :dzz 0.0030 0.0190 -0.0167 0.0610 -0.0025 -0.0000 -0.0266
|
||
11 N :dxx -0.0007 -0.0157 0.0059 0.3497 -0.2516 0.2684 0.8190
|
||
12 N :dyy -0.0007 -0.0157 0.0059 0.3497 -0.2516 -0.2684 0.8190
|
||
13 N :dzz -0.0040 -0.0546 0.0350 0.5163 0.0756 0.0000 -0.4734
|
||
14 N :fxxz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 -0.0008 0.0055
|
||
15 N :fyyz -0.0007 -0.0154 0.0112 -0.0109 -0.0147 0.0008 0.0055
|
||
16 N :fzzz -0.0025 -0.0193 0.0175 -0.0176 -0.0598 0.0000 0.1403
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.5975 0.0221 -0.0000 0.0499 0.0000 1.5334
|
||
2 N :s -2.6532 -0.3040 -0.0000 0.2600 0.0000 4.7318
|
||
3 N :s -0.0157 -2.3485 0.0000 -1.6853 0.0000 -2.1992
|
||
4 N :s -0.3239 0.8913 0.0000 -0.0735 -0.0000 -0.5093
|
||
5 N :pz -1.2479 1.7887 -0.0000 -0.6060 -0.0000 1.2313
|
||
6 N :pz 1.1332 -4.2987 0.0000 1.3112 0.0000 -5.6727
|
||
7 N :pz -0.3566 -1.7710 0.0000 -0.4915 -0.0000 -0.3499
|
||
8 N :dxx 0.0598 -0.1332 0.2510 0.0753 -0.3101 -0.3118
|
||
9 N :dyy 0.0598 -0.1332 -0.2510 0.0753 0.3101 -0.3118
|
||
10 N :dzz 0.1900 -0.1190 0.0000 0.1488 0.0000 -0.7116
|
||
11 N :dxx 0.3915 -0.6801 -0.1587 -0.1741 0.0896 -0.8079
|
||
12 N :dyy 0.3915 -0.6801 0.1587 -0.1741 -0.0896 -0.8079
|
||
13 N :dzz 1.1123 1.3553 -0.0000 0.4638 -0.0000 -0.0578
|
||
14 N :fxxz -0.1059 0.0658 -0.1726 0.0251 -0.3017 0.6647
|
||
15 N :fyyz -0.1059 0.0658 0.1726 0.0251 0.3017 0.6647
|
||
16 N :fzzz -0.2080 -0.0568 -0.0000 -0.5547 -0.0000 0.6041
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688
|
||
2 N :px -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898
|
||
3 N :px -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095
|
||
4 N :dxz -0.0446 0.0296 -0.0118 0.0841 -0.0000 -0.6685 0.1545
|
||
5 N :dxz -0.0257 -0.0168 1.0424 -0.2216 0.0000 0.7953 -0.2210
|
||
6 N :fxxx -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037
|
||
7 N :fxyy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037
|
||
8 N :fxzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281
|
||
|
||
Orbital 8
|
||
1 N :px 2.8658
|
||
2 N :px -2.4832
|
||
3 N :px -0.8619
|
||
4 N :dxz 0.2119
|
||
5 N :dxz 0.6721
|
||
6 N :fxxx 0.3447
|
||
7 N :fxyy 0.3447
|
||
8 N :fxzz -0.6501
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.8073 -0.1002 -0.2973 -2.3255 -0.0000 -0.1188 -0.2688
|
||
2 N :py -0.1398 -0.8021 1.2318 3.8788 0.0000 1.3350 3.6898
|
||
3 N :py -0.1940 0.7779 -0.2012 0.2406 -0.0000 -0.1616 -0.3095
|
||
4 N :dyz -0.0446 0.0296 -0.0118 0.0841 0.0000 -0.6685 0.1545
|
||
5 N :dyz -0.0257 -0.0168 1.0424 -0.2216 -0.0000 0.7953 -0.2210
|
||
6 N :fxxy -0.0004 0.0610 -0.0402 -0.2791 0.3590 -0.0768 -0.6037
|
||
7 N :fyyy -0.0004 0.0610 -0.0402 -0.2791 -0.1197 -0.0768 -0.6037
|
||
8 N :fyzz 0.0057 0.0782 -0.1366 -0.3990 -0.0000 -0.4800 -0.5281
|
||
|
||
Orbital 8
|
||
1 N :py 2.8658
|
||
2 N :py -2.4832
|
||
3 N :py -0.8619
|
||
4 N :dyz 0.2119
|
||
5 N :dyz 0.6721
|
||
6 N :fxxy 0.3447
|
||
7 N :fyyy 0.3447
|
||
8 N :fyzz -0.6501
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0065 -0.5019 0.6203
|
||
2 N :dxy 0.5367 0.3174 -0.1791
|
||
3 N :fxyz -0.0017 0.3451 0.6034
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7072 -0.0001 0.0095 0.1104 0.0000 -0.0252 0.2500
|
||
2 N :s -0.0103 0.5554 0.2857 0.1999 0.0000 -0.4323 1.4288
|
||
3 N :s 0.0130 -0.0124 -0.0819 -1.0487 0.0000 -0.0559 -2.4788
|
||
4 N :s -0.0030 -0.1522 28.7136 56.7562 0.0000 19.6216 41.1664
|
||
5 N :pz -0.0214 0.4050 0.1201 -0.2094 -0.0000 -0.2664 0.4537
|
||
6 N :pz 0.0180 -0.0269 0.0666 -1.1385 -0.0000 1.1935 0.5064
|
||
7 N :pz 0.0079 0.0633 -7.8397 -12.7539 -0.0000 -4.8530 -8.7504
|
||
8 N :dxx -0.0004 0.0015 0.0086 -0.0990 -0.0130 0.0292 -0.1923
|
||
9 N :dyy -0.0004 0.0015 0.0086 -0.0990 0.0130 0.0292 -0.1923
|
||
10 N :dzz 0.0019 0.0007 -0.0299 -0.1140 -0.0000 -0.0712 -0.3116
|
||
11 N :dxx 0.0008 0.0090 -0.1961 -1.1664 -0.7554 -0.4924 -2.2913
|
||
12 N :dyy 0.0008 0.0090 -0.1961 -1.1664 0.7554 -0.4924 -2.2913
|
||
13 N :dzz 0.0009 0.0029 0.0020 -0.8580 0.0000 0.4804 -1.7178
|
||
14 N :fxxz -0.0010 0.0022 -0.0309 -0.0228 0.0911 -0.1282 -0.1504
|
||
15 N :fyyz -0.0010 0.0022 -0.0309 -0.0228 -0.0911 -0.1282 -0.1504
|
||
16 N :fzzz -0.0011 0.0015 -0.0378 -0.0097 0.0000 -0.1405 -0.0850
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1459 -0.0000 0.3161 -0.1179 0.1334
|
||
2 N :s -0.8523 -0.0000 0.4747 -0.0618 0.0645
|
||
3 N :s 2.8367 -0.0000 -5.7510 -2.1247 -5.6647
|
||
4 N :s -23.0735 -0.0000 17.0234 -8.9360 20.3993
|
||
5 N :pz 1.7956 0.0000 -0.7968 -0.1302 0.8261
|
||
6 N :pz -6.1015 0.0000 5.5736 3.6601 10.8919
|
||
7 N :pz 4.4973 0.0000 -2.7472 2.1037 -4.4719
|
||
8 N :dxx -0.1008 -0.1084 -0.4091 0.2028 -0.1230
|
||
9 N :dyy -0.1008 0.1084 -0.4091 0.2028 -0.1230
|
||
10 N :dzz 0.8606 0.0000 -0.7287 -0.2720 -1.2383
|
||
11 N :dxx 1.7670 0.6223 -2.0006 0.1704 -2.3532
|
||
12 N :dyy 1.7670 -0.6223 -2.0006 0.1704 -2.3532
|
||
13 N :dzz 1.1705 -0.0000 -2.5655 -0.6776 -2.3909
|
||
14 N :fxxz 0.6628 -0.5150 -0.4906 -1.1147 -1.5238
|
||
15 N :fyyz 0.6628 0.5150 -0.4906 -1.1147 -1.5238
|
||
16 N :fzzz 0.5453 -0.0000 -0.1138 -0.0638 -1.2124
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306
|
||
2 N :px 0.4412 1.0365 -6.6174 12.0204 0.0000 2.9914 16.6068
|
||
3 N :px 2.0543 2.5338 -1.8967 1.6281 0.0000 0.7106 0.5812
|
||
4 N :dxz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343
|
||
5 N :dxz -0.3633 -1.1857 3.8047 -3.7698 -0.0000 -1.9379 -4.0381
|
||
6 N :fxxx 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424
|
||
7 N :fxyy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424
|
||
8 N :fxzz 0.0285 0.0813 -0.1433 0.1186 0.0000 0.6245 -0.2967
|
||
|
||
Orbital 8
|
||
1 N :px 5.9347
|
||
2 N :px -9.7906
|
||
3 N :px -1.2407
|
||
4 N :dxz -1.6738
|
||
5 N :dxz 0.5743
|
||
6 N :fxxx 0.8202
|
||
7 N :fxyy 0.8202
|
||
8 N :fxzz 1.2783
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.3521 -0.5645 -0.6331 -2.8363 -0.0000 0.8722 -1.4306
|
||
2 N :py 0.4412 1.0365 -6.6174 12.0204 -0.0000 2.9914 16.6068
|
||
3 N :py 2.0543 2.5338 -1.8967 1.6281 -0.0000 0.7106 0.5812
|
||
4 N :dyz -0.0009 -0.0821 0.2651 -0.7642 0.0000 0.0000 -1.5343
|
||
5 N :dyz -0.3633 -1.1857 3.8047 -3.7698 0.0000 -1.9379 -4.0381
|
||
6 N :fxxy 0.0034 0.0015 0.1066 -0.3461 0.5867 -0.1156 -1.1424
|
||
7 N :fyyy 0.0034 0.0015 0.1066 -0.3461 -0.1956 -0.1156 -1.1424
|
||
8 N :fyzz 0.0285 0.0813 -0.1433 0.1186 -0.0000 0.6245 -0.2967
|
||
|
||
Orbital 8
|
||
1 N :py 5.9347
|
||
2 N :py -9.7906
|
||
3 N :py -1.2407
|
||
4 N :dyz -1.6738
|
||
5 N :dyz 0.5743
|
||
6 N :fxxy 0.8202
|
||
7 N :fyyy 0.8202
|
||
8 N :fyzz 1.2783
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0259 0.2168 1.3139
|
||
2 N :dxy 1.5109 -1.2447 0.6328
|
||
3 N :fxyz -0.1822 1.0300 -1.3743
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:31:21 2019
|
||
Host name : nazare024.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -107.2711146564517435
|
||
Iter. 1: Coupled cluster CC2 energy : -107.2711075876431579
|
||
Iter. 2: Coupled cluster CC2 energy : -107.2721688347049991
|
||
Iter. 3: Coupled cluster CC2 energy : -107.2722259351351255
|
||
Iter. 4: Coupled cluster CC2 energy : -107.2722053766480030
|
||
Iter. 5: Coupled cluster CC2 energy : -107.2722055765519684
|
||
Iter. 6: Coupled cluster CC2 energy : -107.2722063463224629
|
||
Iter. 7: Coupled cluster CC2 energy : -107.2722063345465102
|
||
Iter. 8: Coupled cluster CC2 energy : -107.2722063223322237
|
||
Iter. 9: Coupled cluster CC2 energy : -107.2722063228085005
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.272206322809
|
||
Final 2-norm of the CC vector function: 8.97655965D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
|
||
Total MP2 energy: -107.2711146565
|
||
|
||
Total CC2 energy: -107.2722063228
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13845
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 68
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7143352094 19.4380498387
|
||
2 0.7398512492 20.1323766009
|
||
3 0.8149840411 22.1768438687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.557871113372570
|
||
@@ 1 2 -106.532355073584426
|
||
@@ 1 3 -106.457222281659341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7980 %
|
||
|
||
Double Excitation Contribution : 3.2020 %
|
||
|
||
||T1||/||T2|| : 5.4982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.391070 |
|
||
| 1 1 | 2 3 | 28 | | 0.245432 |
|
||
| 5 5 | 1 2 | 68 | | 0.862684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.051343 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.037546 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.041673 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.037546 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.041673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196772
|
||
|
||
Printed all double excitations greater than 0.035788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8103 %
|
||
|
||
Double Excitation Contribution : 3.1897 %
|
||
|
||
||T1||/||T2|| : 5.5091
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.886825 |
|
||
| 5 5 | 1 2 | 68 | | 0.394042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.053744 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.063303 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.035964 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.035964 |
|
||
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.039552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.196784
|
||
|
||
Printed all double excitations greater than 0.035720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0131 %
|
||
|
||
Double Excitation Contribution : 3.9869 %
|
||
|
||
||T1||/||T2|| : 4.9074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.936168 |
|
||
| 5 5 | 1 2 | 68 | | -0.210573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.074257 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.050664 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.046831 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.043469 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.045616 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.043469 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.045616 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | 9318 | 0.039993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.195973
|
||
|
||
Printed all double excitations greater than 0.039934
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 68
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6278657143 17.0850951846
|
||
2 0.7071476114 19.2424653464
|
||
3 0.7986415939 21.7321432579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.644340608489216
|
||
@@ 1 2 -106.565058711430453
|
||
@@ 1 3 -106.473564728899646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1662 % / 0.3328 %
|
||
|
||
||T1||/||T2|| : 14.1209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.645919 |
|
||
| 5 5 | 1 2 | 68 | | 0.715176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.002855 |
|
||
| 1 1 1 1 | 4 1 2 2 | 17 14 | (-) 150 | 0.003883 |
|
||
| 1 1 1 1 | 1 1 3 2 | 27 14 | (-) 365 | -0.004566 |
|
||
| 1 1 1 1 | 2 1 3 2 | 28 14 | (-) 392 | -0.003799 |
|
||
| 1 1 1 1 | 4 1 3 2 | 30 14 | (-) 449 | -0.003770 |
|
||
| 1 1 1 1 | 5 1 3 2 | 31 14 | (+) 479 | 0.003881 |
|
||
| 1 1 1 1 | 6 1 3 2 | 32 14 | (-) 510 | -0.003218 |
|
||
| 1 1 1 1 | 1 2 3 2 | 27 15 | (-) 366 | 0.003442 |
|
||
| 1 1 1 1 | 1 4 3 2 | 27 17 | (-) 368 | 0.005032 |
|
||
| 1 1 1 1 | 5 1 3 3 | 31 27 | (-) 492 | -0.009442 |
|
||
| 1 1 1 1 | 5 2 3 3 | 31 28 | (-) 493 | -0.003706 |
|
||
| 2 1 2 1 | 1 1 1 2 | 40 14 | (+) 794 | 0.003869 |
|
||
| 2 1 2 1 | 1 1 1 2 | 40 14 | (-) 794 | 0.004761 |
|
||
| 2 1 2 1 | 3 1 1 2 | 42 14 | (-) 875 | 0.003781 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (+) 807 | -0.011511 |
|
||
| 2 1 2 1 | 1 1 1 3 | 40 27 | (-) 807 | -0.010334 |
|
||
| 2 1 2 1 | 3 1 1 3 | 42 27 | (+) 888 | -0.005753 |
|
||
| 2 1 2 1 | 3 1 1 3 | 42 27 | (-) 888 | -0.005933 |
|
||
| 2 1 2 1 | 1 2 1 3 | 40 28 | (+) 808 | -0.005339 |
|
||
| 2 1 2 1 | 1 3 1 3 | 40 29 | (+) 809 | -0.003152 |
|
||
| 3 1 3 1 | 1 1 1 2 | 47 14 | (+) 1095 | 0.003869 |
|
||
| 3 1 3 1 | 1 1 1 2 | 47 14 | (-) 1095 | 0.004761 |
|
||
| 3 1 3 1 | 3 1 1 2 | 49 14 | (-) 1190 | 0.003781 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (+) 1108 | -0.011511 |
|
||
| 3 1 3 1 | 1 1 1 3 | 47 27 | (-) 1108 | -0.010334 |
|
||
| 3 1 3 1 | 3 1 1 3 | 49 27 | (+) 1203 | -0.005753 |
|
||
| 3 1 3 1 | 3 1 1 3 | 49 27 | (-) 1203 | -0.005933 |
|
||
| 3 1 3 1 | 1 2 1 3 | 47 28 | (+) 1109 | -0.005339 |
|
||
| 3 1 3 1 | 1 3 1 3 | 47 29 | (+) 1110 | 0.003152 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (+) 2292 | -0.003592 |
|
||
| 5 1 5 1 | 1 1 2 2 | 68 14 | (-) 2292 | -0.004373 |
|
||
| 5 1 5 1 | 4 1 2 2 | 71 14 | (+) 2499 | 0.003389 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.012005 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | -0.005655 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (+) 2373 | -0.004026 |
|
||
| 5 1 5 1 | 2 1 2 3 | 69 27 | (-) 2373 | -0.009183 |
|
||
| 5 1 5 1 | 5 1 2 3 | 72 27 | (-) 2583 | 0.007960 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (+) 2306 | 0.009092 |
|
||
| 5 1 5 1 | 2 2 2 3 | 69 28 | (-) 2374 | -0.003303 |
|
||
| 5 1 5 1 | 1 4 2 3 | 68 30 | (+) 2308 | 0.004876 |
|
||
| 5 1 5 1 | 1 5 2 3 | 68 31 | (-) 2309 | 0.008802 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (+) 2318 | -0.010361 |
|
||
| 5 2 5 2 | 1 1 2 1 | 68 40 | (-) 2318 | 0.008650 |
|
||
| 5 2 5 2 | 1 3 2 1 | 68 42 | (+) 2320 | -0.003498 |
|
||
| 5 2 5 2 | 1 3 2 1 | 68 42 | (-) 2320 | 0.003718 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (+) 2325 | -0.010361 |
|
||
| 5 3 5 3 | 1 1 2 1 | 68 47 | (-) 2325 | 0.008650 |
|
||
| 5 3 5 3 | 1 3 2 1 | 68 49 | (+) 2327 | -0.003498 |
|
||
| 5 3 5 3 | 1 3 2 1 | 68 49 | (-) 2327 | 0.003718 |
|
||
| 5 5 5 5 | 2 1 2 2 | 69 68 | (-) 2414 | -0.010337 |
|
||
| 5 5 5 5 | 4 1 2 2 | 71 68 | (-) 2553 | -0.003067 |
|
||
| 5 5 5 5 | 5 1 2 2 | 72 68 | (-) 2624 | 0.007486 |
|
||
| 1 2 2 1 | 3 1 1 3 | 24 15 | (-) 3612 | 0.003373 |
|
||
| 4 2 3 1 | 1 1 1 3 | 35 15 | (+) 3931 | 0.003152 |
|
||
| 4 2 3 1 | 1 1 1 3 | 35 15 | (-) 3931 | 0.003373 |
|
||
| 6 2 5 1 | 1 1 2 3 | 46 15 | (+) 4371 | 0.004905 |
|
||
| 6 2 5 1 | 1 1 2 3 | 46 15 | (-) 4371 | 0.004727 |
|
||
| 6 2 5 1 | 2 1 2 3 | 47 15 | (-) 4417 | -0.004437 |
|
||
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.003732 |
|
||
| 6 1 5 2 | 1 1 2 1 | 46 22 | (-) 4378 | 0.005509 |
|
||
| 6 1 5 2 | 2 1 2 1 | 47 22 | (+) 4424 | 0.005301 |
|
||
| 6 1 5 2 | 2 1 2 1 | 47 22 | (-) 4424 | -0.004384 |
|
||
| 6 1 5 2 | 3 1 2 1 | 48 22 | (+) 4471 | 0.002976 |
|
||
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | 0.002880 |
|
||
| 6 6 5 5 | 2 1 2 2 | 47 46 | (-) 4448 | -0.003907 |
|
||
| 4 3 2 1 | 1 1 1 3 | 22 15 | (+) 4998 | 0.003152 |
|
||
| 4 3 2 1 | 1 1 1 3 | 22 15 | (-) 4998 | 0.003373 |
|
||
| 1 3 3 1 | 3 1 1 3 | 27 15 | (-) 5118 | -0.003373 |
|
||
| 7 3 5 1 | 1 1 2 3 | 46 15 | (+) 5802 | 0.004905 |
|
||
| 7 3 5 1 | 1 1 2 3 | 46 15 | (-) 5802 | 0.004727 |
|
||
| 7 3 5 1 | 2 1 2 3 | 47 15 | (-) 5848 | -0.004437 |
|
||
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.003732 |
|
||
| 7 1 5 3 | 1 1 2 1 | 46 25 | (-) 5812 | 0.005509 |
|
||
| 7 1 5 3 | 2 1 2 1 | 47 25 | (+) 5858 | 0.005301 |
|
||
| 7 1 5 3 | 2 1 2 1 | 47 25 | (-) 5858 | -0.004384 |
|
||
| 7 1 5 3 | 3 1 2 1 | 48 25 | (+) 5905 | 0.002976 |
|
||
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | 0.002880 |
|
||
| 7 7 5 5 | 2 1 2 2 | 47 46 | (-) 5879 | -0.003907 |
|
||
| 5 5 1 1 | 6 1 3 2 | 34 15 | (+) 7194 | 0.003055 |
|
||
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 7082 | -0.006347 |
|
||
| 5 5 1 1 | 5 1 3 3 | 33 29 | (-) 7175 | 0.005593 |
|
||
| 5 5 1 1 | 6 1 3 3 | 34 29 | (-) 7208 | 0.004415 |
|
||
| 6 5 2 1 | 1 1 1 2 | 43 15 | (-) 7536 | 0.003701 |
|
||
| 6 5 2 1 | 2 1 1 2 | 44 15 | (-) 7579 | -0.004770 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | 0.004130 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.008105 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | (+) 7593 | -0.006788 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | (-) 7593 | -0.010257 |
|
||
| 6 5 2 1 | 3 1 1 3 | 45 29 | (+) 7637 | -0.003653 |
|
||
| 6 5 2 1 | 3 1 1 3 | 45 29 | (-) 7637 | -0.003631 |
|
||
| 7 5 3 1 | 1 1 1 2 | 51 15 | (-) 7908 | 0.003701 |
|
||
| 7 5 3 1 | 2 1 1 2 | 52 15 | (-) 7959 | -0.004770 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | 0.004130 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.008105 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | (+) 7973 | -0.006788 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | (-) 7973 | -0.010257 |
|
||
| 7 5 3 1 | 3 1 1 3 | 53 29 | (+) 8025 | -0.003653 |
|
||
| 7 5 3 1 | 3 1 1 3 | 53 29 | (-) 8025 | -0.003631 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | 0.005549 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | (-) 9275 | -0.004598 |
|
||
| 1 5 5 1 | 4 1 2 3 | 75 29 | (-) 9422 | -0.004841 |
|
||
| 1 5 5 1 | 5 1 2 3 | 76 29 | (-) 9497 | -0.004631 |
|
||
| 1 5 5 1 | 1 2 2 3 | 72 30 | (-) 9204 | 0.005454 |
|
||
| 1 5 5 1 | 1 5 2 3 | 72 33 | (-) 9207 | -0.005606 |
|
||
| 1 5 5 1 | 1 6 2 3 | 72 34 | (-) 9208 | -0.004211 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.006874 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | (-) 9218 | 0.008731 |
|
||
| 1 6 5 2 | 1 3 2 1 | 72 45 | (-) 9219 | 0.002995 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.006874 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | (-) 9226 | 0.008731 |
|
||
| 1 7 5 3 | 1 3 2 1 | 72 53 | (-) 9227 | 0.002995 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.003876 |
|
||
| 1 1 5 5 | 4 1 2 2 | 75 72 | (-) 9465 | -0.004739 |
|
||
| 1 1 5 5 | 5 1 2 2 | 76 72 | (-) 9540 | -0.004547 |
|
||
| 5 6 2 1 | 1 1 1 3 | 25 17 | (-) 10505 | -0.004783 |
|
||
| 5 6 2 1 | 1 2 1 3 | 25 18 | (-) 10506 | 0.004911 |
|
||
| 2 5 5 2 | 2 1 2 1 | 50 25 | (-) 11438 | 0.003277 |
|
||
| 5 7 3 1 | 1 1 1 3 | 28 17 | (-) 12123 | -0.004783 |
|
||
| 5 7 3 1 | 1 2 1 3 | 28 18 | (-) 12124 | 0.004911 |
|
||
| 3 5 5 3 | 2 1 2 1 | 50 28 | (-) 12981 | 0.003277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.002826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3668 % / 0.8764 %
|
||
|
||
||T1||/||T2|| : 8.9127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.729944 |
|
||
| 1 1 | 2 3 | 28 | | -0.336399 |
|
||
| 5 5 | 1 2 | 68 | | -0.576458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.031569 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.024220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198753
|
||
|
||
|
||
Printed all double excitations greater than 0.022300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6606 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3831 % / 0.9563 %
|
||
|
||
||T1||/||T2|| : 8.5826
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.910836 |
|
||
| 5 5 | 1 2 | 68 | | -0.354188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.025448 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.031894 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.025008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6464484669 17.5907576040
|
||
2 0.7064049978 19.2222578029
|
||
3 1.0009221786 27.2364779675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.625757855937820
|
||
@@ 2 2 -106.565801325011890
|
||
@@ 2 3 -106.271284144160376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0575 %
|
||
|
||
Double Excitation Contribution : 2.9425 %
|
||
|
||
||T1||/||T2|| : 5.7432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.974205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045056 |
|
||
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.036275 |
|
||
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.037633 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.051426 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.044952 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.039329 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.043593 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.047852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.197036
|
||
|
||
Printed all double excitations greater than 0.034308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5036 %
|
||
|
||
Double Excitation Contribution : 3.4964 %
|
||
|
||
||T1||/||T2|| : 5.2536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.977133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 10 2 2 | 8 23 | 1174 | -0.037629 |
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.043505 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.078668 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.039260 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043317 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.039610 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043501 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.045241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196472
|
||
|
||
Printed all double excitations greater than 0.037397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8022 %
|
||
|
||
Double Excitation Contribution : 3.1978 %
|
||
|
||
||T1||/||T2|| : 5.5020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.972948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.045929 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.051528 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.063462 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.051035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196776
|
||
|
||
Printed all double excitations greater than 0.035765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5611155559 15.2687309771
|
||
2 0.6920215894 18.8308653519
|
||
3 0.9853204348 26.8119329210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.711090766935243
|
||
@@ 2 2 -106.580184733365954
|
||
@@ 2 3 -106.286885888016698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1611 % / 0.4883 %
|
||
|
||
||T1||/||T2|| : 12.3687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.954015 |
|
||
| 6 5 | 2 2 | 47 | | -0.245285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.017804 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.018604 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.017321 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.019792 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.018398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.016117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2858 % / 0.7623 %
|
||
|
||
||T1||/||T2|| : 9.7165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.978778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.021245 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023537 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.021509 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.021699 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.022271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3391 % / 0.7314 %
|
||
|
||
||T1||/||T2|| : 9.6130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.950185 |
|
||
| 6 5 | 2 2 | 47 | | -0.231995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.022118 |
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.022161 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.021912 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.026569 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (+) 1748 | -0.020712 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020693
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6464484669 17.5907576040
|
||
2 0.7064049978 19.2222578029
|
||
3 1.0009221786 27.2364779675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.625757855937820
|
||
@@ 3 2 -106.565801325011876
|
||
@@ 3 3 -106.271284144160376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0575 %
|
||
|
||
Double Excitation Contribution : 2.9425 %
|
||
|
||
||T1||/||T2|| : 5.7432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.974205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.045056 |
|
||
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.036275 |
|
||
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.037633 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.039329 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.043593 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.051426 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.044952 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.047852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.197036
|
||
|
||
Printed all double excitations greater than 0.034308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5036 %
|
||
|
||
Double Excitation Contribution : 3.4964 %
|
||
|
||
||T1||/||T2|| : 5.2536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.977133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 10 3 2 | 15 23 | 1181 | -0.037629 |
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.043505 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.078668 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.039610 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043501 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.039260 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043317 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.045241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.196472
|
||
|
||
Printed all double excitations greater than 0.037397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8022 %
|
||
|
||
Double Excitation Contribution : 3.1978 %
|
||
|
||
||T1||/||T2|| : 5.5020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.972948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.051528 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.051035 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.063462 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.045929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196776
|
||
|
||
Printed all double excitations greater than 0.035765
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5611155559 15.2687309771
|
||
2 0.6920215894 18.8308653519
|
||
3 0.9853204348 26.8119329210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.711090766935243
|
||
@@ 3 2 -106.580184733365940
|
||
@@ 3 3 -106.286885888016684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1611 % / 0.4883 %
|
||
|
||
||T1||/||T2|| : 12.3687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.954015 |
|
||
| 7 5 | 2 2 | 47 | | -0.245285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.017804 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.017321 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.019792 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.018604 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.018398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199350
|
||
|
||
|
||
Printed all double excitations greater than 0.016117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2858 % / 0.7623 %
|
||
|
||
||T1||/||T2|| : 9.7165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.978778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.021245 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.023537 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.021699 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.021509 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.022271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3391 % / 0.7314 %
|
||
|
||
||T1||/||T2|| : 9.6130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.950185 |
|
||
| 7 5 | 2 2 | 47 | | -0.231995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.021912 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024629 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.026569 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.022118 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.022161 |
|
||
| 8 1 5 2 | 3 9 2 1 | 29 30 | (+) 5163 | 0.020712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020693
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9969450436 27.1282546188
|
||
2 1.0010191632 27.2391170522
|
||
3 1.2359370563 33.6315580987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.275261279163942
|
||
@@ 4 2 -106.271187159578972
|
||
@@ 4 3 -106.036269266493122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0044 %
|
||
|
||
Double Excitation Contribution : 2.9956 %
|
||
|
||
||T1||/||T2|| : 5.6906
|
||
|
||
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 | 17 | | 0.694958 |
|
||
| 3 2 | 1 1 | 10 | | 0.694958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.038727 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.044537 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.041042 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.038727 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.041042 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.044537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.196982
|
||
|
||
Printed all double excitations greater than 0.034615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0903 %
|
||
|
||
Double Excitation Contribution : 2.9097 %
|
||
|
||
||T1||/||T2|| : 5.7765
|
||
|
||
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 | 17 | | -0.695375 |
|
||
| 3 2 | 1 1 | 10 | | 0.695375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.038763 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.038711 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.038711 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.038763 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | 0.038711 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | 0.038711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.197069
|
||
|
||
Printed all double excitations greater than 0.034116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.6316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0468 %
|
||
|
||
Double Excitation Contribution : 2.9532 %
|
||
|
||
||T1||/||T2|| : 5.7325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.981312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 4 5 1 2 | 20 18 | 3322 | 0.044855 |
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.036584 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.040906 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | 0.041557 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.036584 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.040906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.197025
|
||
|
||
Printed all double excitations greater than 0.034370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9835765505 26.7644794151
|
||
2 1.0023987487 27.2766574828
|
||
3 1.2193668067 33.1806586699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.288629772324995
|
||
@@ 4 2 -106.269807574097641
|
||
@@ 4 3 -106.052839516111234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 0.6563 %
|
||
|
||
||T1||/||T2|| : 10.3588
|
||
|
||
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 | 17 | | 0.700975 |
|
||
| 3 2 | 1 1 | 10 | | 0.700975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007467 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004291 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.004299 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.004722 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005394 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008449 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005826 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004468 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005518 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.007919 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.004842 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007832 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.007904 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.005988 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005394 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008449 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004468 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.005826 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | -0.004291 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | 0.004299 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | -0.007467 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | -0.004722 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005158 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.007668 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.005158 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | 0.007490 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | -0.008800 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | -0.005592 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005518 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.007919 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.007904 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | -0.004842 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007832 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.005988 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.007490 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.008800 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.005592 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.012627 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.019200 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011043 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010751 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (+) 3568 | 0.004926 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.006421 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007400 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.008248 |
|
||
| 4 1 1 1 | 1 1 3 3 | 7 27 | (-) 3570 | -0.003982 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.018080 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005803 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.013406 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016834 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007996 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.010463 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.006243 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.005364 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.004667 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.007474 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.005721 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.008041 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016323 |
|
||
| 2 1 3 1 | 7 1 1 3 | 23 27 | (+) 3586 | -0.004259 |
|
||
| 2 1 3 1 | 7 1 1 3 | 23 27 | (-) 3586 | 0.003893 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (+) 3609 | -0.003851 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.006091 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005839 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006412 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.010151 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.008433 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | -0.006243 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | 0.005364 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | 0.004667 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | -0.007474 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | 0.005721 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | 0.012627 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.019200 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | 0.011043 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | -0.010751 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (+) 4135 | 0.004926 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | -0.006421 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | -0.007400 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | 0.008248 |
|
||
| 2 2 3 2 | 7 7 1 1 | 23 46 | (-) 4137 | -0.003982 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016323 |
|
||
| 4 3 1 3 | 3 1 1 1 | 3 47 | (-) 4146 | 0.003893 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.008433 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.018080 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | 0.013406 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | -0.016834 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.007996 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.010463 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (+) 4176 | -0.003851 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | 0.006091 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | 0.005839 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | -0.006412 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005803 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.008041 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.010151 |
|
||
| 8 3 5 3 | 2 3 1 1 | 25 49 | (+) 4226 | 0.004259 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.007081 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.005840 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.007081 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.005840 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.003979 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.003979 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004022 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.004022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.003844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2776 % / 0.7288 %
|
||
|
||
||T1||/||T2|| : 9.9179
|
||
|
||
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 | 17 | | -0.702180 |
|
||
| 3 2 | 1 1 | 10 | | 0.702180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.021335 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.021335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2027 % / 0.6201 %
|
||
|
||
||T1||/||T2|| : 10.9789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.989844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.019154 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.020329 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.020600 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.020329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 72
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6834776772 18.5983736720
|
||
2 0.7220872921 19.6489947394
|
||
3 0.7892480293 21.4765313614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.588728645653845
|
||
@@ 5 2 -106.550119030673045
|
||
@@ 5 3 -106.482958293539028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9158 %
|
||
|
||
Double Excitation Contribution : 3.0842 %
|
||
|
||
||T1||/||T2|| : 5.6056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.942192 |
|
||
| 5 1 | 1 3 | 29 | | 0.229467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.036416 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | 3510 | -0.039650 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | 4158 | -0.039650 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.039295 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.087238 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.196892
|
||
|
||
Printed all double excitations greater than 0.035124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3109 %
|
||
|
||
Double Excitation Contribution : 3.6891 %
|
||
|
||
||T1||/||T2|| : 5.1095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.207341 |
|
||
| 1 5 | 2 2 | 73 | | 0.504704 |
|
||
| 5 1 | 1 3 | 29 | | 0.812352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.049255 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.050613 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.077105 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.042404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196276
|
||
|
||
Printed all double excitations greater than 0.038414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1850 %
|
||
|
||
Double Excitation Contribution : 3.8150 %
|
||
|
||
||T1||/||T2|| : 5.0212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.843525 |
|
||
| 5 1 | 1 3 | 29 | | -0.471898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.042747 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.042830 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.042747 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.042830 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.074134 |
|
||
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.045997 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.042401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196148
|
||
|
||
Printed all double excitations greater than 0.039064
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 72
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6206466710 16.8886550243
|
||
2 0.7052095679 19.1897285010
|
||
3 0.7816127691 21.2687653641
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.651559651770441
|
||
@@ 5 2 -106.566996754896451
|
||
@@ 5 3 -106.490593553681833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1410 % / 0.3722 %
|
||
|
||
||T1||/||T2|| : 13.9225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.852922 |
|
||
| 5 1 | 1 3 | 29 | | 0.465326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.014507 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.014507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.199486
|
||
|
||
|
||
Printed all double excitations greater than 0.014328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2622 % / 0.7404 %
|
||
|
||
||T1||/||T2|| : 9.9371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.466247 |
|
||
| 1 5 | 2 2 | 73 | | 0.588461 |
|
||
| 5 1 | 1 3 | 29 | | 0.647330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.026144 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.024243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.020025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3885 % / 0.9833 %
|
||
|
||
||T1||/||T2|| : 8.4792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.785321 |
|
||
| 5 1 | 1 3 | 29 | | -0.572421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.028060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023425
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6368252755 17.3288972468
|
||
2 0.6764858854 18.4081173403
|
||
3 1.0461782981 28.4679596220
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.635381047287893
|
||
@@ 6 2 -106.595720437405689
|
||
@@ 6 3 -106.226028024699332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6498 %
|
||
|
||
Double Excitation Contribution : 3.3502 %
|
||
|
||
||T1||/||T2|| : 5.3711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.419394 |
|
||
| 6 1 | 1 3 | 17 | | 0.873231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.042515 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.038705 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.037199 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052168 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.049608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196621
|
||
|
||
Printed all double excitations greater than 0.036607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1283 %
|
||
|
||
Double Excitation Contribution : 2.8717 %
|
||
|
||
||T1||/||T2|| : 5.8157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.889862 |
|
||
| 6 1 | 1 3 | 17 | | -0.401830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.039134 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.039601 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.037533 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.037208 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051438 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.047415 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.035899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197107
|
||
|
||
Printed all double excitations greater than 0.033892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2324 %
|
||
|
||
Double Excitation Contribution : 3.7676 %
|
||
|
||
||T1||/||T2|| : 5.0539
|
||
|
||
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 | 25 | | 0.968068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061820 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054010 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.075162 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.056256 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.053557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196196
|
||
|
||
Printed all double excitations greater than 0.038821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5934002804 16.1472430197
|
||
2 0.6680564184 18.1787398740
|
||
3 1.0349842365 28.1633537103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.678806042429997
|
||
@@ 6 2 -106.604149904447226
|
||
@@ 6 3 -106.237222086321054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2143 % / 0.5870 %
|
||
|
||
||T1||/||T2|| : 11.1266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.248157 |
|
||
| 6 1 | 1 3 | 17 | | 0.930500 |
|
||
| 6 1 | 2 3 | 18 | | -0.241334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.018381 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.019618 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.017953 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.021235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2103 % / 0.6394 %
|
||
|
||
||T1||/||T2|| : 10.8020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.960041 |
|
||
| 6 1 | 1 3 | 17 | | -0.226348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.020720 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.020864 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.019490 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.019189 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.027294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3763 % / 0.8546 %
|
||
|
||
||T1||/||T2|| : 8.9578
|
||
|
||
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 | 25 | | 0.936574 |
|
||
| 6 1 | 2 3 | 18 | | -0.288557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.030365 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.025859 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.028330 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.024738 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.027193 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.025657 |
|
||
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.024164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022189
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6368252755 17.3288972468
|
||
2 0.6764858854 18.4081173403
|
||
3 1.0461782981 28.4679596220
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.635381047287908
|
||
@@ 7 2 -106.595720437405689
|
||
@@ 7 3 -106.226028024699332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6498 %
|
||
|
||
Double Excitation Contribution : 3.3502 %
|
||
|
||
||T1||/||T2|| : 5.3711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.419394 |
|
||
| 7 1 | 1 3 | 17 | | 0.873231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.042515 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.037199 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.038705 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.052168 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.049608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.196621
|
||
|
||
Printed all double excitations greater than 0.036607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1283 %
|
||
|
||
Double Excitation Contribution : 2.8717 %
|
||
|
||
||T1||/||T2|| : 5.8157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.889862 |
|
||
| 7 1 | 1 3 | 17 | | -0.401830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.039601 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.039134 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.037208 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.037533 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051438 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.047415 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.035899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197107
|
||
|
||
Printed all double excitations greater than 0.033892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2324 %
|
||
|
||
Double Excitation Contribution : 3.7676 %
|
||
|
||
||T1||/||T2|| : 5.0539
|
||
|
||
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 | 28 | | 0.968068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.056256 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.053557 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054010 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061820 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.075162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196196
|
||
|
||
Printed all double excitations greater than 0.038821
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5934002804 16.1472430197
|
||
2 0.6680564184 18.1787398740
|
||
3 1.0349842365 28.1633537103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.678806042429997
|
||
@@ 7 2 -106.604149904447226
|
||
@@ 7 3 -106.237222086321012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2143 % / 0.5870 %
|
||
|
||
||T1||/||T2|| : 11.1266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.248157 |
|
||
| 7 1 | 1 3 | 17 | | 0.930500 |
|
||
| 7 1 | 2 3 | 18 | | -0.241334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.019618 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.018381 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.017953 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.021235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2103 % / 0.6394 %
|
||
|
||
||T1||/||T2|| : 10.8020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.960041 |
|
||
| 7 1 | 1 3 | 17 | | -0.226348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.020864 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.020720 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.019189 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.019490 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.027294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3763 % / 0.8546 %
|
||
|
||
||T1||/||T2|| : 8.9578
|
||
|
||
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 | 28 | | 0.936574 |
|
||
| 7 1 | 2 3 | 18 | | -0.288557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.024738 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.027193 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.025657 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.024164 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.025859 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.030365 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.028330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198765
|
||
|
||
|
||
Printed all double excitations greater than 0.022189
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9225732938 25.1044963585
|
||
2 0.9254532313 25.1828634446
|
||
3 1.2080010674 32.8713811704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.349633029041414
|
||
@@ 8 2 -106.346753091531298
|
||
@@ 8 3 -106.064205255432285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5269 %
|
||
|
||
Double Excitation Contribution : 2.4731 %
|
||
|
||
||T1||/||T2|| : 6.2798
|
||
|
||
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 | 18 | | -0.675134 |
|
||
| 7 2 | 1 1 | 10 | | 0.675134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.035795 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.035795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
Printed all double excitations greater than 0.031452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2584 %
|
||
|
||
Double Excitation Contribution : 2.7416 %
|
||
|
||
||T1||/||T2|| : 5.9561
|
||
|
||
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 | 18 | | 0.678004 |
|
||
| 7 2 | 1 1 | 10 | | 0.678004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.036349 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.036349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.197239
|
||
|
||
Printed all double excitations greater than 0.033116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.8714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4792 %
|
||
|
||
Double Excitation Contribution : 2.5208 %
|
||
|
||
||T1||/||T2|| : 6.2185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.985278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | 0.035822 |
|
||
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.040520 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.035822 |
|
||
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.040520 |
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.043052 |
|
||
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.033483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
Printed all single excitations greater than 0.197463
|
||
|
||
Printed all double excitations greater than 0.031754
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8961613032 24.3857895366
|
||
2 0.9230460349 25.1173602978
|
||
3 1.1878691892 32.3235648980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.376045019567258
|
||
@@ 8 2 -106.349160287957773
|
||
@@ 8 3 -106.084337133626676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 0.5246 %
|
||
|
||
||T1||/||T2|| : 11.5708
|
||
|
||
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 | 18 | | 0.669250 |
|
||
| 6 3 | 2 1 | 19 | | -0.206222 |
|
||
| 7 2 | 1 1 | 10 | | 0.669250 |
|
||
| 7 2 | 2 1 | 11 | | -0.206222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004320 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004535 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003523 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003544 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004535 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011304 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.003523 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.007372 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003743 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004320 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003544 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008277 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005088 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006389 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.004926 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.004342 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003794 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005157 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.006837 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004354 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003559 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.004654 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010827 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006291 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.004301 |
|
||
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | -0.003575 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003599 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.005863 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006389 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.004926 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008277 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005088 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.004654 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.004342 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003794 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005157 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.006837 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004354 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003559 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006291 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004301 |
|
||
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | -0.003575 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.005863 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010827 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003599 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004091 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.004410 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.006116 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.005046 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.014413 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004755 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.007030 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.011324 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.013167 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.008577 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.011025 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.003511 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005744 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.007298 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006340 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007032 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004172 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | -0.004232 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016681 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.013034 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007120 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.003789 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006522 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.005301 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004599 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.005841 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006731 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005033 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003924 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005047 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.011324 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.013167 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008577 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011025 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.003511 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005744 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007298 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006340 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007032 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004172 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011304 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.014413 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004755 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.007372 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007030 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005301 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004599 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004091 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004410 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006116 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005046 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016681 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.005841 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006731 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004232 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003743 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013034 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007120 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.003789 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006522 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005033 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003924 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.003444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2577 % / 0.6591 %
|
||
|
||
||T1||/||T2|| : 10.3962
|
||
|
||
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 | 18 | | 0.680396 |
|
||
| 7 2 | 1 1 | 10 | | -0.680396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004542 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004302 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (-) 1222 | -0.004499 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | 0.004120 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.003853 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | (-) 1245 | -0.003879 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | -0.003883 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | 0.004302 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (-) 1454 | 0.004499 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | -0.011777 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | 0.003853 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | -0.008091 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.004120 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | (-) 1477 | 0.003879 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | -0.004050 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | -0.004418 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | -0.004542 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003883 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.006692 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005087 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006692 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005087 |
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.014497 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007031 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.006988 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (+) 2906 | 0.010742 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.010063 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005826 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.008108 |
|
||
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | -0.005826 |
|
||
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | 0.004513 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004490 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.011285 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | 0.005133 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.006379 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | 0.004442 |
|
||
| 6 7 1 5 | 1 1 1 1 | 1 38 | (+) 4472 | -0.004210 |
|
||
| 6 7 1 5 | 1 1 1 1 | 1 38 | (-) 4472 | 0.005133 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | -0.003848 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.006692 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | 0.005087 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | 0.006692 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | -0.005087 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.014497 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | -0.007031 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006988 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | 0.010063 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | -0.008108 |
|
||
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.004513 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | -0.004490 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | 0.004210 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | -0.005133 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006379 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.004442 |
|
||
| 3 1 5 2 | 1 3 1 1 | 42 24 | (-) 6658 | -0.005133 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.011285 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003848 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004302 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004499 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.006389 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | -0.005261 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | -0.015748 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | -0.005783 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | -0.007432 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.011966 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.014068 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.008957 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.011604 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | -0.005911 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.007553 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.006634 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.007393 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | 0.004312 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004634 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | -0.017487 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.013853 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | -0.007613 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | -0.003879 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | -0.006719 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.005569 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | -0.004806 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | -0.006049 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | -0.007018 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005343 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004331 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005394 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.011966 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.014068 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.008957 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011604 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005911 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007553 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006634 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007393 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004312 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011777 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015748 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005783 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.008091 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.007432 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.005569 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004806 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004302 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.004499 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.006389 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.005261 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017487 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006049 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.007018 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | -0.004634 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.004050 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004418 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.013853 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007613 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.003879 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.006719 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005343 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004331 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.003830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.3236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1575 % / 0.5329 %
|
||
|
||
||T1||/||T2|| : 11.9931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.986386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1225 | 0.017478 |
|
||
| 1 3 5 2 | 7 6 2 1 | 78 15 | (-) 1254 | -0.019764 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | (-) 1457 | 0.017478 |
|
||
| 7 2 3 3 | 8 2 1 1 | 58 18 | (-) 1486 | -0.019764 |
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | (-) 2066 | 0.018033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.016619
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.2722063228085005
|
||
Iter. 1: Coupled cluster CCSD energy : -107.2804017548553333
|
||
Iter. 2: Coupled cluster CCSD energy : -107.2841471724849782
|
||
Iter. 3: Coupled cluster CCSD energy : -107.2840809327394567
|
||
Iter. 4: Coupled cluster CCSD energy : -107.2840792316544878
|
||
Iter. 5: Coupled cluster CCSD energy : -107.2840852939952327
|
||
Iter. 6: Coupled cluster CCSD energy : -107.2840851928259553
|
||
Iter. 7: Coupled cluster CCSD energy : -107.2840852326717567
|
||
Iter. 8: Coupled cluster CCSD energy : -107.2840852348979581
|
||
|
||
CCSD energy converged to within 0.10D-07 is -107.284085234898
|
||
Final 2-norm of the CC vector function: 1.10563939D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
|
||
Total RSTAR energy: -107.2722063228
|
||
|
||
Total CCSD energy: -107.2840852349
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13845
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7141601305 19.4332856996
|
||
2 0.7375646865 20.0701560637
|
||
3 0.8160262319 22.2052033222
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.569925104356216
|
||
@@ 1 2 -106.546520548410498
|
||
@@ 1 3 -106.468059002975892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0479 %
|
||
|
||
Double Excitation Contribution : 3.9521 %
|
||
|
||
||T1||/||T2|| : 4.9298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.330958 |
|
||
| 1 1 | 2 3 | 28 | | 0.265142 |
|
||
| 5 5 | 1 2 | 68 | | 0.876190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.047107 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.043845 |
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.059537 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.043569 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.043569 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.040160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196008
|
||
|
||
Printed all double excitations greater than 0.039760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9439 %
|
||
|
||
Double Excitation Contribution : 4.0561 %
|
||
|
||
||T1||/||T2|| : 4.8635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.903527 |
|
||
| 5 5 | 1 2 | 68 | | 0.337396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.060775 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.073684 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.040738 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.040738 |
|
||
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.047220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195902
|
||
|
||
Printed all double excitations greater than 0.040280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3640 %
|
||
|
||
Double Excitation Contribution : 4.6360 %
|
||
|
||
||T1||/||T2|| : 4.5354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.924837 |
|
||
| 5 5 | 1 2 | 68 | | -0.236068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.084621 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.052626 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.049127 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.045502 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.049156 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.045502 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.049156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195309
|
||
|
||
Printed all double excitations greater than 0.043063
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6265535286 17.0493887956
|
||
2 0.7075313296 19.2529068498
|
||
3 0.8002892523 21.7769783239
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.657531706269921
|
||
@@ 1 2 -106.576553905317056
|
||
@@ 1 3 -106.483795982582663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3711 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1866 % / 0.4423 %
|
||
|
||
||T1||/||T2|| : 12.5705
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.649105 |
|
||
| 5 5 | 1 2 | 68 | | 0.710608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.018073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.015860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3254 % / 1.0499 %
|
||
|
||
||T1||/||T2|| : 8.4682
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.723778 |
|
||
| 1 1 | 2 3 | 28 | | -0.362340 |
|
||
| 5 5 | 1 2 | 68 | | -0.567118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.035912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198620
|
||
|
||
|
||
Printed all double excitations greater than 0.023455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3161 % / 1.1272 %
|
||
|
||
||T1||/||T2|| : 8.2635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.898603 |
|
||
| 5 5 | 1 2 | 68 | | -0.375458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.026165 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.039117 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | (-) 9290 | 0.024497 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | (-) 9298 | 0.024497 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.026735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024027
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
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 0.6440409199 17.5252449189
|
||
2 0.7039008444 19.1541163214
|
||
3 0.9977728557 27.1507805313
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.640044314978823
|
||
@@ 2 2 -106.580184390545199
|
||
@@ 2 3 -106.286312379177488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0281 %
|
||
|
||
Double Excitation Contribution : 3.9719 %
|
||
|
||
||T1||/||T2|| : 4.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.968141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.055982 |
|
||
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.042780 |
|
||
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.045077 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.062130 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051676 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.042301 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.047305 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.053393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195988
|
||
|
||
Printed all double excitations greater than 0.039859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6825 %
|
||
|
||
Double Excitation Contribution : 4.3175 %
|
||
|
||
||T1||/||T2|| : 4.7076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.972394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.051888 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.089913 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.042839 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048193 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.043616 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048329 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | 0.042080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8875 %
|
||
|
||
Double Excitation Contribution : 4.1125 %
|
||
|
||
||T1||/||T2|| : 4.8287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.968394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.051570 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.057142 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.061029 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.046276 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044552 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.041326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195844
|
||
|
||
Printed all double excitations greater than 0.040559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
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 0.5598059452 15.2330946592
|
||
2 0.6891516043 18.7527690837
|
||
3 0.9823280357 26.7305055996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.724279289650028
|
||
@@ 2 2 -106.594933630590305
|
||
@@ 2 3 -106.301757199201617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 0.6667 %
|
||
|
||
||T1||/||T2|| : 11.0509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.951402 |
|
||
| 6 5 | 2 2 | 47 | | -0.246480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021237 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.020247 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.019936 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.022625 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.022314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.9796 %
|
||
|
||
||T1||/||T2|| : 8.8900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.976518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.026700 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027782 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.022560 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024127 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024229 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.026278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198747
|
||
|
||
|
||
Printed all double excitations greater than 0.022356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 0.9469 %
|
||
|
||
||T1||/||T2|| : 8.8475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.951848 |
|
||
| 6 5 | 2 2 | 47 | | -0.223918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.026098 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.022677 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.025017 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.022967 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
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 0.6440409199 17.5252449189
|
||
2 0.7039008444 19.1541163214
|
||
3 0.9977728557 27.1507805313
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.640044314978837
|
||
@@ 3 2 -106.580184390545199
|
||
@@ 3 3 -106.286312379177474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0281 %
|
||
|
||
Double Excitation Contribution : 3.9719 %
|
||
|
||
||T1||/||T2|| : 4.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.968141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.055982 |
|
||
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.042780 |
|
||
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.045077 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.042301 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.047305 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.062130 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051676 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.053393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195988
|
||
|
||
Printed all double excitations greater than 0.039859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6825 %
|
||
|
||
Double Excitation Contribution : 4.3175 %
|
||
|
||
||T1||/||T2|| : 4.7076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.972394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.051888 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.089913 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.043616 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.048329 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.042839 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.048193 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | 0.042080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8875 %
|
||
|
||
Double Excitation Contribution : 4.1125 %
|
||
|
||
||T1||/||T2|| : 4.8287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.968394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.057142 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.046276 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.061029 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.051570 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.044552 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.041326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195844
|
||
|
||
Printed all double excitations greater than 0.040559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
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 0.5598059452 15.2330946592
|
||
2 0.6891516043 18.7527690837
|
||
3 0.9823280357 26.7305055996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.724279289650042
|
||
@@ 3 2 -106.594933630590305
|
||
@@ 3 3 -106.301757199201603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1455 % / 0.6667 %
|
||
|
||
||T1||/||T2|| : 11.0509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.951402 |
|
||
| 7 5 | 2 2 | 47 | | -0.246480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.021237 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.019936 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.022625 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.020247 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.022314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7505 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.9796 %
|
||
|
||
||T1||/||T2|| : 8.8900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.976518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.026700 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.027782 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.024229 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.022560 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.024127 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.026278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198747
|
||
|
||
|
||
Printed all double excitations greater than 0.022356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 0.9469 %
|
||
|
||
||T1||/||T2|| : 8.8475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.951848 |
|
||
| 7 5 | 2 2 | 47 | | -0.223918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.022677 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.022967 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.025017 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.026098 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.030207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9921659240 26.9982081575
|
||
2 0.9952338324 27.0816901910
|
||
3 1.2201019017 33.2006616213
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.291919310917109
|
||
@@ 4 2 -106.288851402542676
|
||
@@ 4 3 -106.063983333241708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1584 %
|
||
|
||
Double Excitation Contribution : 3.8416 %
|
||
|
||
||T1||/||T2|| : 5.0031
|
||
|
||
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 | 17 | | 0.691860 |
|
||
| 3 2 | 1 1 | 10 | | 0.691860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.042412 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.043438 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040186 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.042412 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040186 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.043438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196121
|
||
|
||
Printed all double excitations greater than 0.039200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1017 %
|
||
|
||
Double Excitation Contribution : 3.8983 %
|
||
|
||
||T1||/||T2|| : 4.9651
|
||
|
||
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 | 17 | | -0.691727 |
|
||
| 3 2 | 1 1 | 10 | | 0.691727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.041935 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.041935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196063
|
||
|
||
Printed all double excitations greater than 0.039488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.2007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8594 %
|
||
|
||
Double Excitation Contribution : 13.1406 %
|
||
|
||
||T1||/||T2|| : 2.5710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.929304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.178958 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.192889 |
|
||
| 7 6 1 1 | 2 1 3 3 | 18 17 | 6056 | 0.084462 |
|
||
| 7 6 1 1 | 1 2 3 3 | 17 18 | 6110 | 0.084462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.186397
|
||
|
||
Printed all double excitations greater than 0.072500
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9784616602 26.6252961707
|
||
2 0.9967867879 27.1239482614
|
||
3 1.2116698328 32.9712133572
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.305623574686805
|
||
@@ 4 2 -106.287298446983186
|
||
@@ 4 3 -106.072415402052883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2602 % / 0.8872 %
|
||
|
||
||T1||/||T2|| : 9.2820
|
||
|
||
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 | 17 | | 0.700173 |
|
||
| 3 2 | 1 1 | 10 | | 0.700173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021868 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.021868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7544 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 0.9781 %
|
||
|
||
||T1||/||T2|| : 8.9040
|
||
|
||
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 | 17 | | -0.701233 |
|
||
| 3 2 | 1 1 | 10 | | 0.701233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | 0.007994 |
|
||
| 3 2 1 1 | 1 1 3 2 | 15 8 | (-) 386 | -0.005215 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (+) 750 | -0.005434 |
|
||
| 3 2 1 1 | 1 1 2 3 | 8 15 | (-) 750 | -0.005215 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.004774 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | -0.004774 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007465 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.004779 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | -0.005143 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | (-) 399 | -0.005696 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007465 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.005696 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.006258 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010301 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (+) 418 | -0.005831 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.010908 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.014389 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.011530 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | -0.007465 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | 0.005696 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004779 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.005143 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007465 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | (-) 1598 | 0.005696 |
|
||
| 4 1 2 2 | 3 6 1 1 | 24 27 | (-) 1402 | -0.004684 |
|
||
| 1 1 3 2 | 11 1 1 1 | 35 22 | (-) 1148 | 0.004684 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.009180 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.012564 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.006192 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.006684 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | -0.006258 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | -0.010301 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.014389 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (+) 2446 | 0.005831 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | 0.010908 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | 0.011530 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.009180 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.012564 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | -0.006684 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.006192 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | -0.005343 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.012579 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.021887 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.010457 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.010945 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005343 |
|
||
| 4 1 1 1 | 2 1 2 3 | 5 27 | (-) 3568 | -0.005965 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.007241 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.009113 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | 0.005343 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.020383 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.006472 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.014164 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.019997 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.007851 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.011703 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004843 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | -0.005746 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005457 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | -0.004656 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (-) 3553 | 0.004551 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005746 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006554 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | 0.005097 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.007669 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016743 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.007671 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.005565 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.006966 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | 0.005746 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.009426 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.007757 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005457 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004656 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (-) 4120 | -0.004551 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005746 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006554 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.005097 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.012579 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.021887 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010457 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.010945 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005343 |
|
||
| 2 2 3 2 | 5 7 1 1 | 21 46 | (-) 4135 | 0.005965 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.007241 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.009113 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | -0.016743 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | -0.007757 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | -0.020383 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.014164 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.019997 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | 0.007851 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | -0.011703 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004843 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.007671 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.005565 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.006966 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | -0.006472 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | -0.007669 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | -0.009426 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | 0.004843 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | -0.004843 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | 0.004827 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | -0.013496 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | 0.011996 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004827 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.013496 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.011996 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.007089 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | -0.007089 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.004755 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.004897 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | 0.004755 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | 0.004897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198750
|
||
|
||
|
||
Printed all double excitations greater than 0.004464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7817 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2158 % / 1.0025 %
|
||
|
||
||T1||/||T2|| : 9.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.988071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.024526 |
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.022371 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | (-) 10579 | 0.023962 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.026142 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.022371 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | (-) 10587 | 0.023962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198778
|
||
|
||
|
||
Printed all double excitations greater than 0.022076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
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 0.6808919049 18.5280112298
|
||
2 0.7207106819 19.6115352684
|
||
3 0.7914254798 21.5357828051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.603193329993317
|
||
@@ 5 2 -106.563374553033697
|
||
@@ 5 3 -106.492659755072978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7611 %
|
||
|
||
Double Excitation Contribution : 4.2389 %
|
||
|
||
||T1||/||T2|| : 4.7530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.926365 |
|
||
| 5 1 | 1 3 | 29 | | 0.261413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.045298 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.054506 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.100291 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.041593 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.041593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195715
|
||
|
||
Printed all double excitations greater than 0.041177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3830 %
|
||
|
||
Double Excitation Contribution : 4.6170 %
|
||
|
||
||T1||/||T2|| : 4.5452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.234567 |
|
||
| 1 5 | 2 2 | 73 | | 0.534848 |
|
||
| 5 1 | 1 3 | 29 | | 0.779617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.055515 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.055512 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.082993 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.054717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195328
|
||
|
||
Printed all double excitations greater than 0.042975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4601 %
|
||
|
||
Double Excitation Contribution : 4.5399 %
|
||
|
||
||T1||/||T2|| : 4.5855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.816737 |
|
||
| 5 1 | 1 3 | 29 | | -0.504572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.044583 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.044583 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.086269 |
|
||
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.046424 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.046806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195407
|
||
|
||
Printed all double excitations greater than 0.042614
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
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 0.6193836406 16.8542862189
|
||
2 0.7040923930 19.1593286260
|
||
3 0.7842255565 21.3398629259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.664701594255490
|
||
@@ 5 2 -106.579992841868034
|
||
@@ 5 3 -106.499859678370129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1306 % / 0.5148 %
|
||
|
||
||T1||/||T2|| : 12.4074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.850148 |
|
||
| 5 1 | 1 3 | 29 | | 0.468961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.016155 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.016155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.199354
|
||
|
||
|
||
Printed all double excitations greater than 0.016067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8396 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2149 % / 0.9455 %
|
||
|
||
||T1||/||T2|| : 9.2292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.463501 |
|
||
| 1 5 | 2 2 | 73 | | 0.607592 |
|
||
| 5 1 | 1 3 | 29 | | 0.630139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.027412 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.026000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198836
|
||
|
||
|
||
Printed all double excitations greater than 0.021544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3172 % / 1.1629 %
|
||
|
||
||T1||/||T2|| : 8.1585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.767379 |
|
||
| 5 1 | 1 3 | 29 | | -0.589788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.033600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198514
|
||
|
||
|
||
Printed all double excitations greater than 0.024332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
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 0.6340767163 17.2541051448
|
||
2 0.6749619957 18.3666501922
|
||
3 1.0446600650 28.4266463982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.650008518637023
|
||
@@ 6 2 -106.609123239195426
|
||
@@ 6 3 -106.239425169873627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6456 %
|
||
|
||
Double Excitation Contribution : 4.3544 %
|
||
|
||
||T1||/||T2|| : 4.6867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.444789 |
|
||
| 6 1 | 1 3 | 17 | | 0.855101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.050853 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.043979 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064871 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.052219 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.042244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195597
|
||
|
||
Printed all double excitations greater than 0.041734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3022 %
|
||
|
||
Double Excitation Contribution : 3.6978 %
|
||
|
||
||T1||/||T2|| : 5.1032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.873544 |
|
||
| 6 1 | 1 3 | 17 | | -0.424318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.038840 |
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.042306 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.042596 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.040000 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.039452 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051464 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.053665 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.045212 |
|
||
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.041565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196267
|
||
|
||
Printed all double excitations greater than 0.038460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2970 %
|
||
|
||
Double Excitation Contribution : 4.7030 %
|
||
|
||
||T1||/||T2|| : 4.5014
|
||
|
||
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 | 25 | | 0.958962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047484 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.054413 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.045324 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.081366 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.046024 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.056746 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.052714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043373
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
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 0.5918742108 16.1057165541
|
||
2 0.6655197303 18.1097130794
|
||
3 1.0340345518 28.1375114742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.692211024097546
|
||
@@ 6 2 -106.618565504638838
|
||
@@ 6 3 -106.250050683141723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1884 % / 0.7562 %
|
||
|
||
||T1||/||T2|| : 10.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.259132 |
|
||
| 6 1 | 1 3 | 17 | | 0.926141 |
|
||
| 6 1 | 2 3 | 18 | | -0.243602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.020212 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.020023 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.022748 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020952 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.024952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1777 % / 0.8920 %
|
||
|
||
||T1||/||T2|| : 9.6171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.956477 |
|
||
| 6 1 | 1 3 | 17 | | -0.232997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.022875 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.022926 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.021329 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.020821 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.037101 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.021090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3128 % / 1.0756 %
|
||
|
||
||T1||/||T2|| : 8.4276
|
||
|
||
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 | 25 | | 0.932789 |
|
||
| 6 1 | 2 3 | 18 | | -0.295052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.026940 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.029941 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.032488 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.028814 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.026383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
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 0.6340767163 17.2541051448
|
||
2 0.6749619957 18.3666501922
|
||
3 1.0446600650 28.4266463982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.650008518637037
|
||
@@ 7 2 -106.609123239195426
|
||
@@ 7 3 -106.239425169873599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6456 %
|
||
|
||
Double Excitation Contribution : 4.3544 %
|
||
|
||
||T1||/||T2|| : 4.6867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.444789 |
|
||
| 7 1 | 1 3 | 17 | | 0.855101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.050853 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.043979 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.064871 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.052219 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.042244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.195597
|
||
|
||
Printed all double excitations greater than 0.041734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3022 %
|
||
|
||
Double Excitation Contribution : 3.6978 %
|
||
|
||
||T1||/||T2|| : 5.1032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.873544 |
|
||
| 7 1 | 1 3 | 17 | | -0.424318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.042596 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.038840 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.042306 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.039452 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.040000 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.051464 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.053665 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.045212 |
|
||
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.041565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196267
|
||
|
||
Printed all double excitations greater than 0.038460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2970 %
|
||
|
||
Double Excitation Contribution : 4.7030 %
|
||
|
||
||T1||/||T2|| : 4.5014
|
||
|
||
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 | 28 | | 0.958962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047484 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.046024 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.056746 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.052714 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.045324 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.054413 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.081366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.195240
|
||
|
||
Printed all double excitations greater than 0.043373
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
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 0.5918742108 16.1057165541
|
||
2 0.6655197303 18.1097130794
|
||
3 1.0340345518 28.1375114742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.692211024097560
|
||
@@ 7 2 -106.618565504638838
|
||
@@ 7 3 -106.250050683141680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1884 % / 0.7562 %
|
||
|
||
||T1||/||T2|| : 10.2407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.259132 |
|
||
| 7 1 | 1 3 | 17 | | 0.926141 |
|
||
| 7 1 | 2 3 | 18 | | -0.243602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.020212 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.022748 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.020023 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.020952 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.024952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.199053
|
||
|
||
|
||
Printed all double excitations greater than 0.019437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1777 % / 0.8920 %
|
||
|
||
||T1||/||T2|| : 9.6171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.956477 |
|
||
| 7 1 | 1 3 | 17 | | -0.232997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.022926 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.022875 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.020821 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.021329 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.037101 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.021090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3128 % / 1.0756 %
|
||
|
||
||T1||/||T2|| : 8.4276
|
||
|
||
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 | 28 | | 0.932789 |
|
||
| 7 1 | 2 3 | 18 | | -0.295052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.032488 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.028814 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.026383 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.026940 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.029941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9201313297 25.0380471370
|
||
2 0.9204181978 25.0458532139
|
||
3 1.2002600767 32.6607381000
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.363953905164593
|
||
@@ 8 2 -106.363667037107604
|
||
@@ 8 3 -106.083825158159385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0461 %
|
||
|
||
Double Excitation Contribution : 2.9539 %
|
||
|
||
||T1||/||T2|| : 5.7318
|
||
|
||
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 | 18 | | -0.672212 |
|
||
| 7 2 | 1 1 | 10 | | 0.672212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009881 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.010858 |
|
||
| 6 3 2 2 | 5 6 1 1 | 47 15 | 1223 | 0.007524 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011130 |
|
||
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.008171 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | 1235 | 0.007808 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.010487 |
|
||
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.008171 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.010862 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007340 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.010858 |
|
||
| 5 2 1 3 | 13 2 2 1 | 27 18 | 1455 | -0.007524 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011130 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | 1460 | -0.007808 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.010487 |
|
||
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.008171 |
|
||
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.008171 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.010862 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009881 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007340 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 9 | 2877 | -0.007406 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.007521 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.018579 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.011872 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | 0.018579 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.011872 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007674 |
|
||
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | -0.007674 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.014405 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.014837 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.011006 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.018223 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008042 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | 2875 | -0.007567 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007201 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.014203 |
|
||
| 2 3 5 1 | 1 2 2 3 | 49 16 | 3310 | -0.007415 |
|
||
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | 0.014203 |
|
||
| 2 3 5 1 | 2 3 1 3 | 43 17 | 3359 | 0.007530 |
|
||
| 2 3 5 1 | 7 3 1 3 | 48 17 | 3364 | -0.007530 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | 3754 | 0.007950 |
|
||
| 6 1 1 3 | 7 3 3 1 | 23 27 | 3889 | 0.007289 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | 3894 | -0.007289 |
|
||
| 2 1 5 3 | 3 1 2 1 | 51 25 | 3807 | -0.009402 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | 3860 | -0.015601 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | 3861 | 0.009557 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011657 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.015601 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.009557 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 5792 | 0.007406 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.007521 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | 0.018579 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.011872 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.018579 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.011872 |
|
||
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | -0.007674 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007674 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.014203 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.014405 |
|
||
| 7 2 1 1 | 1 4 1 3 | 1 18 | 6287 | -0.007530 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.014837 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.011006 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.018223 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008042 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | 5790 | 0.007567 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007201 |
|
||
| 3 2 5 1 | 5 2 1 3 | 46 16 | 6222 | 0.007415 |
|
||
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | 0.014203 |
|
||
| 3 2 5 1 | 4 3 1 3 | 45 17 | 6276 | -0.007530 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | 6965 | -0.007289 |
|
||
| 5 1 3 2 | 3 9 1 1 | 30 30 | 6976 | -0.007289 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.015601 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.009557 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | 6828 | -0.007950 |
|
||
| 3 1 5 2 | 4 7 1 1 | 45 28 | 6881 | 0.009402 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | 6934 | -0.015601 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | 6935 | 0.009557 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011657 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | 0.010858 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | 9012 | -0.008777 |
|
||
| 8 1 1 1 | 2 12 2 2 | 5 25 | 9015 | 0.007524 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.026340 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009894 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | 9044 | -0.012969 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.008171 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.028007 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | 0.023644 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | 0.011130 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | 0.015583 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | -0.015204 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | 9027 | 0.008487 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | 0.007603 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.033788 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.029623 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | 9064 | -0.015172 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010862 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.015922 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | 9010 | -0.007235 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.015097 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | 9037 | -0.012878 |
|
||
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.008171 |
|
||
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.007413 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | 9067 | 0.010777 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | 0.009893 |
|
||
| 8 2 1 2 | 2 7 1 1 | 2 46 | 9663 | 0.007524 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.028007 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | -0.023644 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | 0.011130 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | -0.015583 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | 0.015204 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | 9675 | -0.008487 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.026340 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009894 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | 9685 | 0.012969 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.008171 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | 9658 | 0.007235 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | 0.010858 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | 9660 | 0.008777 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.033788 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.015097 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | 9692 | 0.012878 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.008171 |
|
||
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.007413 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | -0.007603 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.029623 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | 9712 | 0.015172 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | -0.010862 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | 0.015922 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | 9715 | -0.010777 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | -0.009893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197024
|
||
|
||
Printed all double excitations greater than 0.006875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1374 %
|
||
|
||
Double Excitation Contribution : 3.8626 %
|
||
|
||
||T1||/||T2|| : 4.9889
|
||
|
||
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 | 18 | | 0.672579 |
|
||
| 7 2 | 1 1 | 10 | | 0.672579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.052819 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.052819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.196099
|
||
|
||
Printed all double excitations greater than 0.039307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4033 %
|
||
|
||
Double Excitation Contribution : 4.5967 %
|
||
|
||
||T1||/||T2|| : 4.5557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.974386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 2 | 7 6 2 1 | 78 15 | 1254 | -0.045300 |
|
||
| 7 2 3 3 | 8 2 1 1 | 58 18 | 1486 | -0.045300 |
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.051275 |
|
||
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.055159 |
|
||
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.055159 |
|
||
| 8 5 1 5 | 1 8 1 2 | 1 75 | 10561 | 0.047758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195349
|
||
|
||
Printed all double excitations greater than 0.042880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8937985866 24.3214967470
|
||
2 0.9172381325 24.9593192350
|
||
3 1.1773704202 32.0378788618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.390286648272962
|
||
@@ 8 2 -106.366847102416983
|
||
@@ 8 3 -106.106714814686185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1866 % / 0.6361 %
|
||
|
||
||T1||/||T2|| : 10.9797
|
||
|
||
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 | 18 | | 0.667640 |
|
||
| 6 3 | 2 1 | 19 | | -0.210725 |
|
||
| 7 2 | 1 1 | 10 | | 0.667640 |
|
||
| 7 2 | 2 1 | 11 | | -0.210725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004579 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004218 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003738 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004218 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.009066 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006244 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004579 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003738 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003761 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009285 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.005947 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006345 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005665 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004167 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.007308 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.005872 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005770 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009069 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004024 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.003695 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003695 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.006676 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.010187 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004292 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004363 |
|
||
| 5 1 2 3 | 4 3 1 1 | 28 27 | (-) 3894 | 0.003777 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.003655 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006435 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005243 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005323 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007370 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004482 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003761 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006345 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005665 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009285 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.005947 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004167 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.006676 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.007308 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.005872 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005770 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009069 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004024 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.003695 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003695 |
|
||
| 7 1 1 2 | 3 9 3 1 | 19 30 | (-) 6965 | -0.003777 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006435 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005243 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007370 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004482 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.010187 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004292 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004363 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.003655 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005323 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.003881 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.005582 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005162 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004379 |
|
||
| 8 1 1 1 | 2 12 2 2 | 5 25 | (-) 9015 | -0.003718 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.012980 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004938 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006395 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004146 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.010369 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.013506 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.007833 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.011553 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.005574 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005291 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.007652 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.005967 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007403 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004198 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.016028 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.014363 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007392 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005528 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.007853 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004092 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006380 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006219 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005220 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.003644 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.004817 |
|
||
| 8 2 1 2 | 2 7 1 1 | 2 46 | (-) 9663 | 0.003718 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.010369 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.013506 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.007833 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.011553 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.005574 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005291 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.007652 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.005967 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007403 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004198 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.009066 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.012980 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004938 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006244 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006395 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004146 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004092 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.003881 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.005582 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005162 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004379 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.016028 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006380 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006219 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.014363 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007392 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005528 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.007853 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005220 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.003644 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.004817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.003628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2241 % / 0.9819 %
|
||
|
||
||T1||/||T2|| : 9.0509
|
||
|
||
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 | 18 | | 0.677524 |
|
||
| 7 2 | 1 1 | 10 | | -0.677524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.027707 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.027707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 2.0179 %
|
||
|
||
||T1||/||T2|| : 6.7192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.980597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.063081 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.029710 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.063081 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.029710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197821
|
||
|
||
|
||
Printed all double excitations greater than 0.029441
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.2840852348979581
|
||
Iter. 1: Coupled cluster CC3 energy : -107.2922038049994455
|
||
Iter. 2: Coupled cluster CC3 energy : -107.2923723731370274
|
||
Iter. 3: Coupled cluster CC3 energy : -107.2924971900457223
|
||
Iter. 4: Coupled cluster CC3 energy : -107.2925061924066910
|
||
Iter. 5: Coupled cluster CC3 energy : -107.2925034695518605
|
||
Iter. 6: Coupled cluster CC3 energy : -107.2925038175432348
|
||
Iter. 7: Coupled cluster CC3 energy : -107.2925038588684856
|
||
Iter. 8: Coupled cluster CC3 energy : -107.2925038510398394
|
||
|
||
CC3 energy converged to within 0.10D-07 is -107.292503851040
|
||
Final 2-norm of the CC vector function: 3.09874912D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
|
||
Total RSTAR energy: -107.2840852349
|
||
|
||
Total CC3 energy: -107.2925038510
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13845
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.816026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7133381121 19.4109174405
|
||
2 0.7355999701 20.0166934110
|
||
3 0.8142063615 22.1556821285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.579165738919585
|
||
@@ 1 2 -106.556903880949946
|
||
@@ 1 3 -106.478297489557178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1675 %
|
||
|
||
Double Excitation Contribution : 4.8325 %
|
||
|
||
||T1||/||T2|| : 4.4377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.337949 |
|
||
| 1 1 | 2 3 | 28 | | 0.263051 |
|
||
| 5 5 | 1 2 | 68 | | 0.869368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051836 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048271 |
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.067140 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.048039 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.048039 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195108
|
||
|
||
Printed all double excitations greater than 0.043966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0286 %
|
||
|
||
Double Excitation Contribution : 4.9714 %
|
||
|
||
||T1||/||T2|| : 4.3721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.891858 |
|
||
| 5 5 | 1 2 | 68 | | 0.356005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070789 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.085033 |
|
||
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194965
|
||
|
||
Printed all double excitations greater than 0.044593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1823 %
|
||
|
||
Double Excitation Contribution : 5.8177 %
|
||
|
||
||T1||/||T2|| : 4.0235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.920448 |
|
||
| 5 5 | 1 2 | 68 | | -0.232667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.098537 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.061381 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.054666 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052749 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.053856 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052749 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.053856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.194095
|
||
|
||
Printed all double excitations greater than 0.048240
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.814206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713336 19.410864
|
||
2 0.735598 20.016633
|
||
3 0.814205 22.155647
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.478298766741190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1675 %
|
||
|
||
Double Excitation Contribution : 4.8325 %
|
||
|
||
||T1||/||T2|| : 4.4377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.337967 |
|
||
| 1 1 | 2 3 | 28 | | 0.263052 |
|
||
| 5 5 | 1 2 | 68 | | 0.869361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051834 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048271 |
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.067140 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.048039 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.048039 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195108
|
||
|
||
Printed all double excitations greater than 0.043966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0286 %
|
||
|
||
Double Excitation Contribution : 4.9714 %
|
||
|
||
||T1||/||T2|| : 4.3721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.891856 |
|
||
| 5 5 | 1 2 | 68 | | 0.356007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070789 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.085033 |
|
||
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194965
|
||
|
||
Printed all double excitations greater than 0.044593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1823 %
|
||
|
||
Double Excitation Contribution : 5.8177 %
|
||
|
||
||T1||/||T2|| : 4.0235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.920448 |
|
||
| 5 5 | 1 2 | 68 | | -0.232665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | 405 | 0.098537 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.061381 |
|
||
| 1 5 5 1 | 2 1 2 3 | 73 29 | 9275 | 0.054666 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.052749 |
|
||
| 1 6 5 2 | 2 2 2 1 | 73 44 | 9290 | -0.053856 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.052749 |
|
||
| 1 7 5 3 | 2 2 2 1 | 73 52 | 9298 | -0.053856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.194095
|
||
|
||
Printed all double excitations greater than 0.048240
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.735598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713331 19.410714
|
||
2 0.735592 20.016488
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.556911417297229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1896 %
|
||
|
||
Double Excitation Contribution : 4.8104 %
|
||
|
||
||T1||/||T2|| : 4.4484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.337466 |
|
||
| 1 1 | 2 3 | 28 | | 0.263042 |
|
||
| 5 5 | 1 2 | 68 | | 0.869679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051726 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048145 |
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.066932 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.047960 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.047960 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195130
|
||
|
||
Printed all double excitations greater than 0.043865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0517 %
|
||
|
||
Double Excitation Contribution : 4.9483 %
|
||
|
||
||T1||/||T2|| : 4.3828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.892421 |
|
||
| 5 5 | 1 2 | 68 | | 0.354939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | 0.070520 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.084671 |
|
||
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | 0.051023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194989
|
||
|
||
Printed all double excitations greater than 0.044489
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.713331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.713331 19.410731
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.579172583425716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1952 %
|
||
|
||
Double Excitation Contribution : 4.8048 %
|
||
|
||
||T1||/||T2|| : 4.4511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.337494 |
|
||
| 1 1 | 2 3 | 28 | | 0.263058 |
|
||
| 5 5 | 1 2 | 68 | | 0.869695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.051689 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | 0.048114 |
|
||
| 5 5 5 5 | 1 1 2 2 | 68 68 | 2346 | 0.066875 |
|
||
| 6 5 2 1 | 2 1 1 3 | 44 29 | 7593 | -0.047937 |
|
||
| 7 5 3 1 | 2 1 1 3 | 52 29 | 7973 | -0.047937 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | 9203 | 0.044162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195136
|
||
|
||
Printed all double excitations greater than 0.043840
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6269263684 17.0595342828
|
||
2 0.7066571367 19.2291188508
|
||
3 0.7989031915 21.7392616917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.665577482608043
|
||
@@ 1 2 -106.585846714365516
|
||
@@ 1 3 -106.493600659495499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2355 % / 0.5136 %
|
||
|
||
||T1||/||T2|| : 11.5106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.652756 |
|
||
| 5 5 | 1 2 | 68 | | 0.706833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4192 % / 1.3334 %
|
||
|
||
||T1||/||T2|| : 7.4873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.715079 |
|
||
| 1 1 | 2 3 | 28 | | -0.358528 |
|
||
| 5 5 | 1 2 | 68 | | -0.577453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042854 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198240
|
||
|
||
|
||
Printed all double excitations greater than 0.026477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4020 % / 1.4329 %
|
||
|
||
||T1||/||T2|| : 7.3143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.899286 |
|
||
| 5 5 | 1 2 | 68 | | -0.370921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031392 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.045401 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.030035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198157
|
||
|
||
|
||
Printed all double excitations greater than 0.027092
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.798903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626925 17.059493
|
||
2 0.706654 19.229031
|
||
3 0.798900 21.739174
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.493603880461507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2509 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2355 % / 0.5136 %
|
||
|
||
||T1||/||T2|| : 11.5106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.652757 |
|
||
| 5 5 | 1 2 | 68 | | 0.706833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.199249
|
||
|
||
|
||
Printed all double excitations greater than 0.017310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4192 % / 1.3334 %
|
||
|
||
||T1||/||T2|| : 7.4873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.715079 |
|
||
| 1 1 | 2 3 | 28 | | -0.358526 |
|
||
| 5 5 | 1 2 | 68 | | -0.577454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042854 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198240
|
||
|
||
|
||
Printed all double excitations greater than 0.026477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4020 % / 1.4329 %
|
||
|
||
||T1||/||T2|| : 7.3143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.899288 |
|
||
| 5 5 | 1 2 | 68 | | -0.370918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | -0.031392 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | (-) 2306 | 0.045401 |
|
||
| 1 1 5 5 | 2 1 2 2 | 73 72 | (-) 9318 | -0.030035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198157
|
||
|
||
|
||
Printed all double excitations greater than 0.027092
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626891 17.058568
|
||
2 0.706649 19.228909
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.585854414340290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2342 % / 0.5120 %
|
||
|
||
||T1||/||T2|| : 11.5327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.652693 |
|
||
| 5 5 | 1 2 | 68 | | 0.706919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.017277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4165 % / 1.3252 %
|
||
|
||
||T1||/||T2|| : 7.5110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.715302 |
|
||
| 1 1 | 2 3 | 28 | | -0.358509 |
|
||
| 5 5 | 1 2 | 68 | | -0.577281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.042625 |
|
||
| 1 5 5 1 | 1 1 2 3 | 72 29 | (-) 9203 | -0.026503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198251
|
||
|
||
|
||
Printed all double excitations greater than 0.026395
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.626891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.626868 17.057948
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.665635785470982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2329 % / 0.5106 %
|
||
|
||
||T1||/||T2|| : 11.5540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.652723 |
|
||
| 5 5 | 1 2 | 68 | | 0.706918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (+) 2305 | 0.021375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017246
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.997773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6439246716 17.5220816418
|
||
2 0.7029166447 19.1273348870
|
||
3 0.9949310684 27.0734515646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.648579179415350
|
||
@@ 2 2 -106.589587206323543
|
||
@@ 2 3 -106.297572782640970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2126 %
|
||
|
||
Double Excitation Contribution : 4.7874 %
|
||
|
||
||T1||/||T2|| : 4.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.963812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 |
|
||
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 |
|
||
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.071733 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056517 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.049474 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.052047 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195154
|
||
|
||
Printed all double excitations greater than 0.043760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5825 %
|
||
|
||
Double Excitation Contribution : 5.4175 %
|
||
|
||
||T1||/||T2|| : 4.1784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.966894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.060630 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.049470 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052685 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050869 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194507
|
||
|
||
Printed all double excitations greater than 0.046551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7627 %
|
||
|
||
Double Excitation Contribution : 5.2373 %
|
||
|
||
||T1||/||T2|| : 4.2537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.963251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.061457 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.066981 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069845 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.054390 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194692
|
||
|
||
Printed all double excitations greater than 0.045770
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.994931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643923 17.522047
|
||
2 0.702915 19.127281
|
||
3 0.994930 27.073417
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.297574049655225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2126 %
|
||
|
||
Double Excitation Contribution : 4.7874 %
|
||
|
||
||T1||/||T2|| : 4.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.963812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 |
|
||
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 |
|
||
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.071733 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056517 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.049474 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.052047 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195154
|
||
|
||
Printed all double excitations greater than 0.043760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5825 %
|
||
|
||
Double Excitation Contribution : 5.4175 %
|
||
|
||
||T1||/||T2|| : 4.1784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.966894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.060630 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.049470 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052685 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050869 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.053112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194507
|
||
|
||
Printed all double excitations greater than 0.046551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7627 %
|
||
|
||
Double Excitation Contribution : 5.2373 %
|
||
|
||
||T1||/||T2|| : 4.2537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.963251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | 1769 | 0.061457 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | 1728 | 0.066981 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.069845 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.054390 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.051001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194692
|
||
|
||
Printed all double excitations greater than 0.045770
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.702915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643895 17.521270
|
||
2 0.702905 19.127022
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.589598690327250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2815 %
|
||
|
||
Double Excitation Contribution : 4.7185 %
|
||
|
||
||T1||/||T2|| : 4.4937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.964186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064352 |
|
||
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048136 |
|
||
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048500 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.070957 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056230 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.048869 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051751 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.060109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195224
|
||
|
||
Printed all double excitations greater than 0.043444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6851 %
|
||
|
||
Double Excitation Contribution : 5.3149 %
|
||
|
||
||T1||/||T2|| : 4.2208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.967369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | 1202 | 0.059694 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.104574 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.048934 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052409 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.050271 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.046108
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.643895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643891 17.521169
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.648612730163464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2938 %
|
||
|
||
Double Excitation Contribution : 4.7062 %
|
||
|
||
||T1||/||T2|| : 4.4998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.964253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064187 |
|
||
| 2 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048024 |
|
||
| 2 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048443 |
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.070820 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.056178 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.048766 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.051698 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.059987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195237
|
||
|
||
Printed all double excitations greater than 0.043388
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.982328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5605435550 15.2531660411
|
||
2 0.6887339494 18.7414041167
|
||
3 0.9801439017 26.6710722890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.731960296055505
|
||
@@ 2 2 -106.603769901596920
|
||
@@ 2 3 -106.312359949383861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1719 % / 0.7907 %
|
||
|
||
||T1||/||T2|| : 10.1430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.950603 |
|
||
| 6 5 | 2 2 | 47 | | -0.248134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021937 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023085 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024778 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 1.2255 %
|
||
|
||
||T1||/||T2|| : 7.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.975339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031157 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026049 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026336 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025750 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026565 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4179 % / 1.2240 %
|
||
|
||
||T1||/||T2|| : 7.7398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.951525 |
|
||
| 6 5 | 2 2 | 47 | | -0.220458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.027295 |
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.030830 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.027401 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028964 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.027066 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025627
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.980144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560541 15.253100
|
||
2 0.688729 18.741277
|
||
3 0.980140 26.670959
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.312364097452445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1719 % / 0.7907 %
|
||
|
||
||T1||/||T2|| : 10.1430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.950603 |
|
||
| 6 5 | 2 2 | 47 | | -0.248134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021937 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.023085 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024778 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 1.2255 %
|
||
|
||
||T1||/||T2|| : 7.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.975338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.031157 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.026049 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026336 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025750 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026565 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.029173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4179 % / 1.2240 %
|
||
|
||
||T1||/||T2|| : 7.7398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.951525 |
|
||
| 6 5 | 2 2 | 47 | | -0.220459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (+) 1769 | 0.027295 |
|
||
| 2 1 1 1 | 6 8 3 3 | 20 34 | (-) 1769 | -0.030830 |
|
||
| 1 1 2 1 | 11 7 1 3 | 32 33 | (-) 1728 | -0.027401 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.028964 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.027066 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025627
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.688729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560497 15.251901
|
||
2 0.688697 18.740411
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.603806381728702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1698 % / 0.7807 %
|
||
|
||
||T1||/||T2|| : 10.2082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.950691 |
|
||
| 6 5 | 2 2 | 47 | | -0.247833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024276 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021835 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.022839 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024653 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3381 % / 1.2036 %
|
||
|
||
||T1||/||T2|| : 7.9915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.975390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 2 10 1 2 | 36 23 | (-) 1202 | -0.030695 |
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032236 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025770 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026203 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025456 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026421 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | (-) 9934 | -0.028894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024833
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560482 15.251489
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.732021908819021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.7769 %
|
||
|
||
||T1||/||T2|| : 10.2331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.950740 |
|
||
| 6 5 | 2 2 | 47 | | -0.247724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024151 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021797 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.022748 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.024605 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | -0.025137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.997773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6439246716 17.5220816418
|
||
2 0.7029166447 19.1273348870
|
||
3 0.9949310684 27.0734515646
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.648579179415364
|
||
@@ 3 2 -106.589587206323543
|
||
@@ 3 3 -106.297572782640970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2126 %
|
||
|
||
Double Excitation Contribution : 4.7874 %
|
||
|
||
||T1||/||T2|| : 4.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.963812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 |
|
||
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 |
|
||
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.049474 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.052047 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.071733 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056517 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195154
|
||
|
||
Printed all double excitations greater than 0.043760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5825 %
|
||
|
||
Double Excitation Contribution : 5.4175 %
|
||
|
||
||T1||/||T2|| : 4.1784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.966894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.060630 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050869 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053112 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.049470 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194507
|
||
|
||
Printed all double excitations greater than 0.046551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7627 %
|
||
|
||
Double Excitation Contribution : 5.2373 %
|
||
|
||
||T1||/||T2|| : 4.2537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.963251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.066981 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.054390 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069845 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.061457 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194692
|
||
|
||
Printed all double excitations greater than 0.045770
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.994931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643923 17.522047
|
||
2 0.702915 19.127281
|
||
3 0.994930 27.073417
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.297574049655239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2126 %
|
||
|
||
Double Excitation Contribution : 4.7874 %
|
||
|
||
||T1||/||T2|| : 4.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.963812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.065262 |
|
||
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048753 |
|
||
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048797 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.049474 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.052047 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.071733 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056517 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.195154
|
||
|
||
Printed all double excitations greater than 0.043760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5825 %
|
||
|
||
Double Excitation Contribution : 5.4175 %
|
||
|
||
||T1||/||T2|| : 4.1784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.966894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.060630 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.106229 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050869 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.053112 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.049470 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194507
|
||
|
||
Printed all double excitations greater than 0.046551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7627 %
|
||
|
||
Double Excitation Contribution : 5.2373 %
|
||
|
||
||T1||/||T2|| : 4.2537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.963251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | 1971 | 0.066981 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.054390 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.069845 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | 2012 | 0.061457 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.053367 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.051001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.194692
|
||
|
||
Printed all double excitations greater than 0.045770
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.702915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643895 17.521270
|
||
2 0.702905 19.127022
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.589598690327236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2815 %
|
||
|
||
Double Excitation Contribution : 4.7185 %
|
||
|
||
||T1||/||T2|| : 4.4937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.964186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064352 |
|
||
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048136 |
|
||
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048500 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.048869 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051751 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.070957 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056230 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.060109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195224
|
||
|
||
Printed all double excitations greater than 0.043444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6851 %
|
||
|
||
Double Excitation Contribution : 5.3149 %
|
||
|
||
||T1||/||T2|| : 4.2208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.967369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | 1202 | 0.059694 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | 0.104574 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.050271 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.052813 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.048934 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.052409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.046108
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.643895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.643891 17.521169
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.648612730163464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2938 %
|
||
|
||
Double Excitation Contribution : 4.7062 %
|
||
|
||
||T1||/||T2|| : 4.4998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.964253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.064187 |
|
||
| 3 5 1 5 | 3 4 1 2 | 3 71 | 3713 | 0.048024 |
|
||
| 3 5 1 5 | 4 4 1 2 | 4 71 | 3714 | -0.048443 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.048766 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.051698 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.070820 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.056178 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.059987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195237
|
||
|
||
Printed all double excitations greater than 0.043388
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.982328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5605435550 15.2531660411
|
||
2 0.6887339494 18.7414041167
|
||
3 0.9801439017 26.6710722890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.731960296055505
|
||
@@ 3 2 -106.603769901596905
|
||
@@ 3 3 -106.312359949383875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1719 % / 0.7907 %
|
||
|
||
||T1||/||T2|| : 10.1430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.950603 |
|
||
| 7 5 | 2 2 | 47 | | -0.248134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023085 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024778 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021937 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 1.2255 %
|
||
|
||
||T1||/||T2|| : 7.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.975339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031157 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025750 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026565 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026049 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026336 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4179 % / 1.2240 %
|
||
|
||
||T1||/||T2|| : 7.7398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.951525 |
|
||
| 7 5 | 2 2 | 47 | | -0.220458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.027401 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.027066 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028964 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.027295 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.030830 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025627
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.980144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560541 15.253100
|
||
2 0.688729 18.741277
|
||
3 0.980140 26.670959
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.312364097452445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1719 % / 0.7907 %
|
||
|
||
||T1||/||T2|| : 10.1430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.950603 |
|
||
| 7 5 | 2 2 | 47 | | -0.248134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024622 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.023085 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024778 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021937 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199035
|
||
|
||
|
||
Printed all double excitations greater than 0.019623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4296 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 1.2255 %
|
||
|
||
||T1||/||T2|| : 7.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.975338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.031157 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032744 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025750 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026565 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.026049 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026336 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.029173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4179 % / 1.2240 %
|
||
|
||
||T1||/||T2|| : 7.7398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.951525 |
|
||
| 7 5 | 2 2 | 47 | | -0.220459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 12 2 3 | 10 38 | (-) 1971 | -0.027401 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.027066 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.028964 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (+) 2012 | 0.027295 |
|
||
| 7 1 5 1 | 6 12 2 3 | 51 38 | (-) 2012 | -0.030830 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.037549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025627
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.688729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560497 15.251901
|
||
2 0.688697 18.740411
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.603806381728702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1698 % / 0.7807 %
|
||
|
||
||T1||/||T2|| : 10.2082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.950691 |
|
||
| 7 5 | 2 2 | 47 | | -0.247833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024276 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.022839 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024653 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021835 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199047
|
||
|
||
|
||
Printed all double excitations greater than 0.019499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3381 % / 1.2036 %
|
||
|
||
||T1||/||T2|| : 7.9915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.975390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 12 10 1 2 | 36 23 | (-) 1202 | -0.030695 |
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | (-) 1161 | -0.032236 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.025456 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | (-) 9906 | 0.026421 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.025770 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | (-) 9914 | 0.026203 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | (-) 9934 | -0.028894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024833
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560497
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560482 15.251489
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.732021908819036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1691 % / 0.7769 %
|
||
|
||
||T1||/||T2|| : 10.2331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.950740 |
|
||
| 7 5 | 2 2 | 47 | | -0.247724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | -0.024151 |
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.022748 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.024605 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021797 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | -0.025137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
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= 1.220102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9898007806 26.9338493329
|
||
2 0.9929885742 27.0205936095
|
||
3 1.1756565815 31.9912429386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.302703070414893
|
||
@@ 4 2 -106.299515276809942
|
||
@@ 4 3 -106.116847269523291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0971 %
|
||
|
||
Double Excitation Contribution : 4.9029 %
|
||
|
||
||T1||/||T2|| : 4.4041
|
||
|
||
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 | 17 | | 0.688046 |
|
||
| 3 2 | 1 1 | 10 | | 0.688046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050774 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049207 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046596 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046561 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050774 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046561 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049207 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.046596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195036
|
||
|
||
Printed all double excitations greater than 0.044285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9813 %
|
||
|
||
Double Excitation Contribution : 5.0187 %
|
||
|
||
||T1||/||T2|| : 4.3504
|
||
|
||
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 | 17 | | -0.687679 |
|
||
| 3 2 | 1 1 | 10 | | 0.687679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050192 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046609 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.050192 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.046609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.194917
|
||
|
||
Printed all double excitations greater than 0.044805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.5316 %
|
||
|
||
Double Excitation Contribution : 85.4684 %
|
||
|
||
||T1||/||T2|| : 0.4123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.375874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.641024 |
|
||
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.199152 |
|
||
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.199152 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.518159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.076241
|
||
|
||
Printed all double excitations greater than 0.184898
|
||
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= 1.175657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.989810 26.934092
|
||
2 0.992995 27.020781
|
||
3 1.176662 32.018607
|
||
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= 1.176662
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.989810 26.934106
|
||
2 0.992996 27.020796
|
||
3 1.176640 32.017998
|
||
|
||
Converged root to diff. 0.000022 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.115864026039660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1142 %
|
||
|
||
Double Excitation Contribution : 4.8858 %
|
||
|
||
||T1||/||T2|| : 4.4122
|
||
|
||
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 | 17 | | 0.688107 |
|
||
| 3 2 | 1 1 | 10 | | 0.688107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050624 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.049109 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046460 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046458 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050624 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046458 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.049109 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.046460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195053
|
||
|
||
Printed all double excitations greater than 0.044208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9992 %
|
||
|
||
Double Excitation Contribution : 5.0008 %
|
||
|
||
||T1||/||T2|| : 4.3585
|
||
|
||
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 | 17 | | -0.687743 |
|
||
| 3 2 | 1 1 | 10 | | 0.687743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050041 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.046472 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.050041 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.046472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194935
|
||
|
||
Printed all double excitations greater than 0.044725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0378 %
|
||
|
||
Double Excitation Contribution : 84.9622 %
|
||
|
||
||T1||/||T2|| : 0.4207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.382570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | 0.638600 |
|
||
| 7 6 5 5 | 2 1 2 2 | 47 46 | 2432 | -0.198847 |
|
||
| 7 6 5 5 | 1 2 2 2 | 46 47 | 2484 | -0.198847 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.516405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.077557
|
||
|
||
Printed all double excitations greater than 0.184350
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.992996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.989859 26.935447
|
||
2 0.993039 27.021971
|
||
|
||
Converged root to diff. -0.000043 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.299464653897772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1799 %
|
||
|
||
Double Excitation Contribution : 4.8201 %
|
||
|
||
||T1||/||T2|| : 4.4437
|
||
|
||
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 | 17 | | 0.688344 |
|
||
| 3 2 | 1 1 | 10 | | 0.688344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050066 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048764 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045935 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046111 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050066 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046111 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048764 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.045935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195120
|
||
|
||
Printed all double excitations greater than 0.043910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0692 %
|
||
|
||
Double Excitation Contribution : 4.9308 %
|
||
|
||
||T1||/||T2|| : 4.3910
|
||
|
||
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 | 17 | | -0.687997 |
|
||
| 3 2 | 1 1 | 10 | | 0.687997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.049498 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045961 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.049498 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.045961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195007
|
||
|
||
Printed all double excitations greater than 0.044411
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.989859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.989858 26.935412
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.302645643820895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1799 %
|
||
|
||
Double Excitation Contribution : 4.8201 %
|
||
|
||
||T1||/||T2|| : 4.4437
|
||
|
||
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 | 17 | | 0.688344 |
|
||
| 3 2 | 1 1 | 10 | | 0.688344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.050066 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.048764 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.045935 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046111 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | 0.050066 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046111 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.048764 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | 0.045935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195120
|
||
|
||
Printed all double excitations greater than 0.043910
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
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= 1.211670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9767179168 26.5778464986
|
||
2 0.9945586734 27.0633181810
|
||
3 1.2104981731 32.9393308732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.315785934248368
|
||
@@ 4 2 -106.297945177648685
|
||
@@ 4 3 -106.082005677958961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3469 % / 1.1494 %
|
||
|
||
||T1||/||T2|| : 8.1139
|
||
|
||
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 | 17 | | 0.698998 |
|
||
| 3 2 | 1 1 | 10 | | 0.698998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026142 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.026142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3588 % / 1.2747 %
|
||
|
||
||T1||/||T2|| : 7.7601
|
||
|
||
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 | 17 | | -0.699848 |
|
||
| 3 2 | 1 1 | 10 | | 0.699848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026300 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.026300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198360
|
||
|
||
|
||
Printed all double excitations greater than 0.025561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3054 % / 1.4766 %
|
||
|
||
||T1||/||T2|| : 7.4240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.985489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.035139 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.035139 |
|
||
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.028396 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198210
|
||
|
||
|
||
Printed all double excitations greater than 0.026699
|
||
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= 1.210498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976715 26.577780
|
||
2 0.994556 27.063250
|
||
3 1.210497 32.939295
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.082006988619213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5038 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3469 % / 1.1494 %
|
||
|
||
||T1||/||T2|| : 8.1139
|
||
|
||
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 | 17 | | 0.698998 |
|
||
| 3 2 | 1 1 | 10 | | 0.698998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026142 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.026142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3588 % / 1.2747 %
|
||
|
||
||T1||/||T2|| : 7.7601
|
||
|
||
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 | 17 | | -0.699848 |
|
||
| 3 2 | 1 1 | 10 | | 0.699848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.026300 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.026300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198360
|
||
|
||
|
||
Printed all double excitations greater than 0.025561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.9393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3054 % / 1.4766 %
|
||
|
||
||T1||/||T2|| : 7.4240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.985489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.035139 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | -0.035139 |
|
||
| 2 1 3 1 | 4 5 1 2 | 20 18 | (-) 3322 | -0.028396 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | -0.028799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198210
|
||
|
||
|
||
Printed all double excitations greater than 0.026699
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.994556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976731 26.578204
|
||
2 0.994612 27.064773
|
||
|
||
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.297891730254847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3398 % / 1.1297 %
|
||
|
||
||T1||/||T2|| : 8.1884
|
||
|
||
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 | 17 | | 0.699090 |
|
||
| 3 2 | 1 1 | 10 | | 0.699090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025800 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.025800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198525
|
||
|
||
|
||
Printed all double excitations greater than 0.024245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 1.2520 %
|
||
|
||
||T1||/||T2|| : 7.8338
|
||
|
||
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 | 17 | | -0.699954 |
|
||
| 3 2 | 1 1 | 10 | | 0.699954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025944 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.025944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198390
|
||
|
||
|
||
Printed all double excitations greater than 0.025325
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.976731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.976732 26.578236
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.315771629032866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3394 % / 1.1284 %
|
||
|
||
||T1||/||T2|| : 8.1932
|
||
|
||
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 | 17 | | 0.699096 |
|
||
| 3 2 | 1 1 | 10 | | 0.699096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.025779 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | -0.025779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.198527
|
||
|
||
|
||
Printed all double excitations greater than 0.024231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.791425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6798474326 18.4995896914
|
||
2 0.7194298045 19.5766808233
|
||
3 0.7901966442 21.5023444865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.612656418486424
|
||
@@ 5 2 -106.573074046505369
|
||
@@ 5 3 -106.502307206849096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9297 %
|
||
|
||
Double Excitation Contribution : 5.0703 %
|
||
|
||
||T1||/||T2|| : 4.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.921988 |
|
||
| 5 1 | 1 3 | 29 | | 0.261752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048772 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058242 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113362 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047523 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194864
|
||
|
||
Printed all double excitations greater than 0.045035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3452 %
|
||
|
||
Double Excitation Contribution : 5.6548 %
|
||
|
||
||T1||/||T2|| : 4.0846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.242035 |
|
||
| 1 5 | 2 2 | 73 | | 0.519296 |
|
||
| 5 1 | 1 3 | 29 | | 0.781151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.064020 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061428 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093631 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194263
|
||
|
||
Printed all double excitations greater than 0.047560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3134 %
|
||
|
||
Double Excitation Contribution : 5.6866 %
|
||
|
||
||T1||/||T2|| : 4.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.821955 |
|
||
| 5 1 | 1 3 | 29 | | -0.486173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.049865 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.049344 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.049865 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.049344 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.098987 |
|
||
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.053093 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.055121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194230
|
||
|
||
Printed all double excitations greater than 0.047693
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.790197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.679847 18.499586
|
||
2 0.719429 19.576664
|
||
3 0.790196 21.502328
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -106.502307800567962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9297 %
|
||
|
||
Double Excitation Contribution : 5.0703 %
|
||
|
||
||T1||/||T2|| : 4.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.921988 |
|
||
| 5 1 | 1 3 | 29 | | 0.261750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048772 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058242 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113362 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047523 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194864
|
||
|
||
Printed all double excitations greater than 0.045035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3452 %
|
||
|
||
Double Excitation Contribution : 5.6548 %
|
||
|
||
||T1||/||T2|| : 4.0846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.242031 |
|
||
| 1 5 | 2 2 | 73 | | 0.519297 |
|
||
| 5 1 | 1 3 | 29 | | 0.781152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.064020 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061428 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093631 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194263
|
||
|
||
Printed all double excitations greater than 0.047560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3134 %
|
||
|
||
Double Excitation Contribution : 5.6866 %
|
||
|
||
||T1||/||T2|| : 4.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.821956 |
|
||
| 5 1 | 1 3 | 29 | | -0.486173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | 3430 | 0.049865 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | 3511 | -0.049344 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | 4078 | 0.049865 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | 4159 | -0.049344 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | 5900 | 0.098987 |
|
||
| 1 5 5 5 | 9 2 1 2 | 67 69 | 5779 | 0.053093 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.055121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.194230
|
||
|
||
Printed all double excitations greater than 0.047693
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.719429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.679861 18.499956
|
||
2 0.719435 19.576816
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -106.573069074034407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9481 %
|
||
|
||
Double Excitation Contribution : 5.0519 %
|
||
|
||
||T1||/||T2|| : 4.3353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.922079 |
|
||
| 5 1 | 1 3 | 29 | | 0.261807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048698 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058159 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.113039 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047406 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.194883
|
||
|
||
Printed all double excitations greater than 0.044953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3684 %
|
||
|
||
Double Excitation Contribution : 5.6316 %
|
||
|
||
||T1||/||T2|| : 4.0935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.242030 |
|
||
| 1 5 | 2 2 | 73 | | 0.519334 |
|
||
| 5 1 | 1 3 | 29 | | 0.781275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.063813 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | 0.061297 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | 0.093377 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | 5859 | 0.060414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194287
|
||
|
||
Printed all double excitations greater than 0.047462
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.679861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.679869 18.500173
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -106.612634987650395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9583 %
|
||
|
||
Double Excitation Contribution : 5.0417 %
|
||
|
||
||T1||/||T2|| : 4.3399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.922135 |
|
||
| 5 1 | 1 3 | 29 | | 0.261820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | 2295 | 0.048653 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | 5819 | 0.058111 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.112866 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | 9394 | 0.047334 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | 12309 | 0.047334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.194893
|
||
|
||
Printed all double excitations greater than 0.044907
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.784226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6197578134 16.8644679765
|
||
2 0.7041001510 19.1595397309
|
||
3 0.7829953283 21.3063867123
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -106.672746037678067
|
||
@@ 5 2 -106.588403700049497
|
||
@@ 5 3 -106.509508522765216
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 0.6098 %
|
||
|
||
||T1||/||T2|| : 11.3832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.849953 |
|
||
| 5 1 | 1 3 | 29 | | 0.468470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003707 |
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.008623 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004797 |
|
||
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007715 |
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010232 |
|
||
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004410 |
|
||
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006884 |
|
||
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004763 |
|
||
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007091 |
|
||
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005913 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010232 |
|
||
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004410 |
|
||
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003712 |
|
||
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004177 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009862 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003659 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009256 |
|
||
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007726 |
|
||
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003656 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004844 |
|
||
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005347 |
|
||
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006823 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008424 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015627 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.010001 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017502 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004193 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005350 |
|
||
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005347 |
|
||
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006823 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.010001 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017502 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004193 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005350 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008424 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015627 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004844 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013050 |
|
||
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004582 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.011391 |
|
||
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014647 |
|
||
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.010109 |
|
||
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003991 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004299 |
|
||
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006179 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004069 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009827 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006117 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007260 |
|
||
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004143 |
|
||
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003901 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009911 |
|
||
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003967 |
|
||
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007748 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013050 |
|
||
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004582 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007473 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008858 |
|
||
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004220 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004329 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.010641 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009752 |
|
||
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010471 |
|
||
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003965 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006770 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006638 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011664 |
|
||
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007882 |
|
||
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008667 |
|
||
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | -0.003592 |
|
||
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.010222 |
|
||
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004681 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.005104 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.006182 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005241 |
|
||
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004340 |
|
||
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006182 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004220 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004329 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.010641 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009752 |
|
||
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010471 |
|
||
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003965 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006770 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006638 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011664 |
|
||
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007882 |
|
||
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008667 |
|
||
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | -0.003592 |
|
||
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006182 |
|
||
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.010222 |
|
||
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004681 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.005104 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.006182 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005241 |
|
||
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004340 |
|
||
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005104 |
|
||
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.003500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 1.1723 %
|
||
|
||
||T1||/||T2|| : 8.2565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.461604 |
|
||
| 1 5 | 2 2 | 73 | | 0.599388 |
|
||
| 5 1 | 1 3 | 29 | | 0.637063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032294 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198549
|
||
|
||
|
||
Printed all double excitations greater than 0.024048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3989 % / 1.4735 %
|
||
|
||
||T1||/||T2|| : 7.2393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.778273 |
|
||
| 5 1 | 1 3 | 29 | | -0.574062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.039488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198119
|
||
|
||
|
||
Printed all double excitations greater than 0.027367
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619757 16.864436
|
||
2 0.704098 19.159474
|
||
3 0.782993 21.306310
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -106.509511340158525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1560 % / 0.6098 %
|
||
|
||
||T1||/||T2|| : 11.3832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.849952 |
|
||
| 5 1 | 1 3 | 29 | | 0.468471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 3 | 17 28 | (-) 2285 | 0.003707 |
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.008623 |
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | (-) 2296 | -0.004797 |
|
||
| 5 1 1 1 | 3 2 3 3 | 31 28 | (-) 2299 | 0.007715 |
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | 0.010232 |
|
||
| 5 1 1 1 | 14 2 3 3 | 42 28 | (-) 2310 | 0.004410 |
|
||
| 5 1 1 1 | 10 3 2 3 | 24 29 | (-) 2376 | -0.006884 |
|
||
| 5 1 1 1 | 4 5 2 3 | 18 31 | (-) 2538 | 0.004763 |
|
||
| 5 1 1 1 | 1 6 2 3 | 15 32 | (-) 2619 | 0.007091 |
|
||
| 5 1 1 1 | 12 7 1 3 | 12 33 | (-) 2700 | 0.005913 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | 0.010232 |
|
||
| 6 1 2 1 | 7 2 1 3 | 49 28 | (-) 2317 | 0.004410 |
|
||
| 7 1 3 1 | 6 6 1 3 | 56 32 | (-) 2660 | 0.003712 |
|
||
| 1 1 5 1 | 11 1 1 2 | 69 14 | (-) 1161 | 0.004177 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | (-) 2336 | -0.009862 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (+) 2337 | -0.003659 |
|
||
| 1 1 5 1 | 11 2 1 3 | 69 28 | (-) 2337 | 0.009256 |
|
||
| 1 1 5 1 | 1 2 2 3 | 72 28 | (-) 2340 | -0.007727 |
|
||
| 1 1 5 1 | 12 6 2 3 | 83 32 | (+) 2687 | 0.003656 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004844 |
|
||
| 7 2 3 2 | 6 2 1 1 | 56 41 | (-) 3416 | 0.005347 |
|
||
| 7 2 3 2 | 3 3 1 1 | 53 42 | (-) 3497 | -0.006823 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | 0.008424 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (-) 3429 | 0.015627 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.010001 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017501 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (+) 3591 | -0.004193 |
|
||
| 1 2 5 2 | 5 4 1 1 | 63 43 | (-) 3591 | -0.005350 |
|
||
| 5 3 1 3 | 4 3 3 1 | 32 49 | (-) 4064 | 0.005347 |
|
||
| 5 3 1 3 | 1 4 3 1 | 29 50 | (-) 4145 | -0.006823 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.010001 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017501 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (+) 4239 | -0.004193 |
|
||
| 5 3 1 3 | 11 5 3 1 | 39 51 | (-) 4239 | -0.005350 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | 0.008424 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (-) 4077 | 0.015627 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | -0.004844 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | 0.013050 |
|
||
| 5 5 1 5 | 4 3 1 2 | 4 70 | (-) 5800 | 0.004582 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | -0.011391 |
|
||
| 5 5 1 5 | 10 3 2 2 | 24 70 | (-) 5820 | 0.014647 |
|
||
| 5 5 1 5 | 13 3 2 2 | 27 70 | (-) 5823 | -0.010109 |
|
||
| 5 5 1 5 | 14 3 2 2 | 28 70 | (-) 5824 | -0.003991 |
|
||
| 5 5 1 5 | 6 4 2 2 | 20 71 | (-) 5900 | -0.004299 |
|
||
| 5 5 1 5 | 11 7 1 2 | 11 74 | (-) 6143 | -0.006179 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (+) 6021 | -0.004069 |
|
||
| 7 5 3 5 | 7 5 1 2 | 57 72 | (-) 6021 | -0.009827 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (+) 6102 | 0.006117 |
|
||
| 7 5 3 5 | 4 6 1 2 | 54 73 | (-) 6102 | -0.007260 |
|
||
| 7 5 3 5 | 5 6 1 2 | 55 73 | (-) 6103 | -0.004143 |
|
||
| 7 5 3 5 | 1 7 1 2 | 51 74 | (-) 6183 | -0.003901 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | (-) 5778 | -0.009911 |
|
||
| 1 5 5 5 | 11 2 1 2 | 69 69 | (-) 5781 | 0.003967 |
|
||
| 1 5 5 5 | 12 2 1 2 | 70 69 | (-) 5782 | 0.007748 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | 0.013050 |
|
||
| 1 5 5 5 | 10 2 2 2 | 81 69 | (-) 5793 | 0.004582 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (+) 5859 | -0.007473 |
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.008858 |
|
||
| 6 2 1 1 | 4 3 1 2 | 4 10 | (-) 7303 | -0.004220 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.004329 |
|
||
| 2 2 5 1 | 4 2 1 3 | 45 16 | (-) 7674 | 0.010641 |
|
||
| 2 2 5 1 | 2 3 1 3 | 43 17 | (-) 7727 | -0.009752 |
|
||
| 6 1 1 2 | 6 3 3 1 | 22 24 | (+) 8091 | 0.010471 |
|
||
| 6 1 1 2 | 8 3 3 1 | 24 24 | (+) 8093 | 0.003965 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.006770 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.006638 |
|
||
| 6 6 1 5 | 5 3 1 2 | 5 48 | (-) 9394 | -0.011664 |
|
||
| 6 6 1 5 | 6 3 1 2 | 6 48 | (-) 9395 | 0.007882 |
|
||
| 5 6 2 5 | 5 2 1 2 | 29 47 | (-) 9363 | -0.008667 |
|
||
| 5 6 2 5 | 6 2 1 2 | 30 47 | (-) 9364 | -0.003592 |
|
||
| 5 6 2 5 | 12 2 1 2 | 36 47 | (+) 9370 | 0.010222 |
|
||
| 5 6 2 5 | 13 2 1 2 | 37 47 | (+) 9371 | 0.004681 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (+) 9372 | 0.005104 |
|
||
| 5 6 2 5 | 14 2 1 2 | 38 47 | (-) 9372 | -0.006182 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (-) 9423 | 0.005241 |
|
||
| 5 6 2 5 | 8 4 1 2 | 32 49 | (+) 9476 | 0.004340 |
|
||
| 2 6 5 5 | 1 2 2 2 | 49 47 | (-) 9383 | -0.006182 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 10 | (-) 10221 | -0.004220 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.004329 |
|
||
| 3 3 5 1 | 7 2 1 3 | 48 16 | (-) 10592 | 0.010641 |
|
||
| 3 3 5 1 | 5 3 1 3 | 46 17 | (-) 10645 | -0.009752 |
|
||
| 7 1 1 3 | 8 3 2 1 | 16 27 | (+) 11165 | 0.010471 |
|
||
| 7 1 1 3 | 2 3 3 1 | 18 27 | (+) 11167 | 0.003965 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.006770 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.006638 |
|
||
| 7 7 1 5 | 5 3 1 2 | 5 48 | (-) 12309 | -0.011664 |
|
||
| 7 7 1 5 | 6 3 1 2 | 6 48 | (-) 12310 | 0.007882 |
|
||
| 5 7 3 5 | 2 2 1 2 | 29 47 | (-) 12278 | -0.008667 |
|
||
| 5 7 3 5 | 3 2 1 2 | 30 47 | (-) 12279 | -0.003592 |
|
||
| 5 7 3 5 | 9 2 1 2 | 36 47 | (-) 12285 | -0.006182 |
|
||
| 5 7 3 5 | 12 2 1 2 | 39 47 | (+) 12288 | 0.010222 |
|
||
| 5 7 3 5 | 13 2 1 2 | 40 47 | (+) 12289 | 0.004681 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (+) 12290 | -0.005104 |
|
||
| 5 7 3 5 | 14 2 1 2 | 41 47 | (-) 12290 | 0.006182 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (-) 12341 | 0.005241 |
|
||
| 5 7 3 5 | 8 4 1 2 | 35 49 | (+) 12394 | 0.004340 |
|
||
| 7 8 2 5 | 7 1 1 2 | 16 27 | (+) 13456 | -0.005104 |
|
||
| 6 8 3 5 | 6 1 1 2 | 23 27 | (+) 13463 | -0.005104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.003500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5543 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2734 % / 1.1724 %
|
||
|
||
||T1||/||T2|| : 8.2564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.461606 |
|
||
| 1 5 | 2 2 | 73 | | 0.599380 |
|
||
| 5 1 | 1 3 | 29 | | 0.637069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032294 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198549
|
||
|
||
|
||
Printed all double excitations greater than 0.024048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3989 % / 1.4735 %
|
||
|
||
||T1||/||T2|| : 7.2393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 73 | | 0.778278 |
|
||
| 5 1 | 1 3 | 29 | | -0.574056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 5 3 1 2 | 63 70 | (-) 5859 | -0.039488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198119
|
||
|
||
|
||
Printed all double excitations greater than 0.027367
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.704098
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619737 16.863912
|
||
2 0.704075 19.158843
|
||
|
||
Converged root to diff. 0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -106.588429286227310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1555 % / 0.6080 %
|
||
|
||
||T1||/||T2|| : 11.4010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.849896 |
|
||
| 5 1 | 1 3 | 29 | | 0.468586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017480 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5610 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2720 % / 1.1670 %
|
||
|
||
||T1||/||T2|| : 8.2761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.461780 |
|
||
| 1 5 | 2 2 | 73 | | 0.599337 |
|
||
| 5 1 | 1 3 | 29 | | 0.637039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 2 3 | 27 28 | (-) 2295 | -0.032162 |
|
||
| 5 5 1 5 | 9 3 2 2 | 23 70 | (-) 5819 | 0.029653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023991
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.619737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.619724 16.863545
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -106.672779971801333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1548 % / 0.6058 %
|
||
|
||
||T1||/||T2|| : 11.4224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.849909 |
|
||
| 5 1 | 1 3 | 29 | | 0.468605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.017458 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | -0.017458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.199238
|
||
|
||
|
||
Printed all double excitations greater than 0.017443
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
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= 1.044660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6336407808 17.2422427372
|
||
2 0.6748792493 18.3643985484
|
||
3 1.0411733031 28.3317667804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.658863070249978
|
||
@@ 6 2 -106.617624601724586
|
||
@@ 6 3 -106.251330547916751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7037 %
|
||
|
||
Double Excitation Contribution : 5.2963 %
|
||
|
||
||T1||/||T2|| : 4.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.433305 |
|
||
| 6 1 | 1 3 | 17 | | 0.855474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059104 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048363 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062183 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4227 %
|
||
|
||
Double Excitation Contribution : 4.5773 %
|
||
|
||
||T1||/||T2|| : 4.5659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.872224 |
|
||
| 6 1 | 1 3 | 17 | | -0.417210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.044582 |
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046470 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046978 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046211 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046129 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059546 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.062965 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051293 |
|
||
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195369
|
||
|
||
Printed all double excitations greater than 0.042789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8740 %
|
||
|
||
Double Excitation Contribution : 6.1260 %
|
||
|
||
||T1||/||T2|| : 3.9146
|
||
|
||
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 | 25 | | 0.950881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.063308 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054245 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.095675 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059006 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.067841 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.062978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193777
|
||
|
||
Printed all double excitations greater than 0.049502
|
||
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= 1.041173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633639 17.242183
|
||
2 0.674878 18.364354
|
||
3 1.041172 28.331728
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -106.251331965475615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7037 %
|
||
|
||
Double Excitation Contribution : 5.2963 %
|
||
|
||
||T1||/||T2|| : 4.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.433299 |
|
||
| 6 1 | 1 3 | 17 | | 0.855476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.059104 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048363 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.062183 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.049659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4227 %
|
||
|
||
Double Excitation Contribution : 4.5773 %
|
||
|
||
||T1||/||T2|| : 4.5659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.872229 |
|
||
| 6 1 | 1 3 | 17 | | -0.417199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.044581 |
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046470 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046978 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.046211 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.046129 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059547 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.062966 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.051293 |
|
||
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195369
|
||
|
||
Printed all double excitations greater than 0.042789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8740 %
|
||
|
||
Double Excitation Contribution : 6.1260 %
|
||
|
||
||T1||/||T2|| : 3.9146
|
||
|
||
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 | 25 | | 0.950881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.063308 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054245 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | 0.095675 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.059006 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | 6423 | 0.067841 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | 0.062978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193777
|
||
|
||
Printed all double excitations greater than 0.049502
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.674878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633594 17.240970
|
||
2 0.674871 18.364180
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -106.617632648868849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8062 %
|
||
|
||
Double Excitation Contribution : 5.1938 %
|
||
|
||
||T1||/||T2|| : 4.2724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.433868 |
|
||
| 6 1 | 1 3 | 17 | | 0.855792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.058316 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048054 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071717 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060919 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.048708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194737
|
||
|
||
Printed all double excitations greater than 0.045580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5201 %
|
||
|
||
Double Excitation Contribution : 4.4799 %
|
||
|
||
||T1||/||T2|| : 4.6176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.872703 |
|
||
| 6 1 | 1 3 | 17 | | -0.417370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | -0.043956 |
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.046156 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.046644 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.045590 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.045446 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058622 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | 0.061842 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | 8408 | 0.050529 |
|
||
| 2 5 5 5 | 4 5 2 2 | 52 72 | 8409 | -0.044263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195469
|
||
|
||
Printed all double excitations greater than 0.042331
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633591 17.240898
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -106.658912500617049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8159 %
|
||
|
||
Double Excitation Contribution : 5.1841 %
|
||
|
||
||T1||/||T2|| : 4.2767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.433886 |
|
||
| 6 1 | 1 3 | 17 | | 0.855839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.058245 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.048027 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071632 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | 5775 | 0.060805 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.048621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194747
|
||
|
||
Printed all double excitations greater than 0.045537
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
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= 1.034035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5918383626 16.1047410751
|
||
2 0.6658492840 18.1186806942
|
||
3 1.0311660655 28.0594559925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -106.700665488433316
|
||
@@ 6 2 -106.626654566990283
|
||
@@ 6 3 -106.261337785543958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2315 % / 0.9201 %
|
||
|
||
||T1||/||T2|| : 9.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.252954 |
|
||
| 6 1 | 1 3 | 17 | | 0.926360 |
|
||
| 6 1 | 2 3 | 18 | | -0.245004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023562 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021771 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025005 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 1.0940 %
|
||
|
||
||T1||/||T2|| : 8.6792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.957605 |
|
||
| 6 1 | 1 3 | 17 | | -0.224342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025025 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025211 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024641 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.024255 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042958 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.024079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.4275 %
|
||
|
||
||T1||/||T2|| : 7.2963
|
||
|
||
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 | 25 | | 0.928339 |
|
||
| 6 1 | 2 3 | 18 | | -0.301386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031507 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.035775 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.043382 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.027910 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.034329 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.031520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198148
|
||
|
||
|
||
Printed all double excitations greater than 0.027157
|
||
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= 1.031166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591834 16.104613
|
||
2 0.665845 18.118556
|
||
3 1.031160 28.059283
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -106.261344132289651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2315 % / 0.9201 %
|
||
|
||
||T1||/||T2|| : 9.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.252947 |
|
||
| 6 1 | 1 3 | 17 | | 0.926362 |
|
||
| 6 1 | 2 3 | 18 | | -0.245005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023562 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021771 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025005 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 1.0940 %
|
||
|
||
||T1||/||T2|| : 8.6792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.957605 |
|
||
| 6 1 | 1 3 | 17 | | -0.224344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.025025 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025211 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024641 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.024255 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042958 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.024079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.4275 %
|
||
|
||
||T1||/||T2|| : 7.2963
|
||
|
||
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 | 25 | | 0.928339 |
|
||
| 6 1 | 2 3 | 18 | | -0.301387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031507 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | -0.035775 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.043382 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (+) 6423 | 0.027910 |
|
||
| 2 1 5 1 | 5 10 1 3 | 46 36 | (-) 6423 | -0.034329 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | -0.031520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198148
|
||
|
||
|
||
Printed all double excitations greater than 0.027157
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.665845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591762 16.102676
|
||
2 0.665809 18.117593
|
||
|
||
Converged root to diff. 0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -106.626694525260035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2269 % / 0.9028 %
|
||
|
||
||T1||/||T2|| : 9.3550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.253324 |
|
||
| 6 1 | 1 3 | 17 | | 0.926451 |
|
||
| 6 1 | 2 3 | 18 | | -0.244718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023244 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021643 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024847 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023138 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2122 % / 1.0719 %
|
||
|
||
||T1||/||T2|| : 8.7681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.957376 |
|
||
| 6 1 | 1 3 | 17 | | -0.225747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | (-) 2294 | -0.024857 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | (-) 2718 | -0.025030 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.024305 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.023901 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | -0.042237 |
|
||
| 2 5 5 5 | 3 5 2 2 | 51 72 | (-) 8408 | -0.023689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198712
|
||
|
||
|
||
Printed all double excitations greater than 0.022663
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591751 16.102362
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -106.700752901664984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2262 % / 0.9003 %
|
||
|
||
||T1||/||T2|| : 9.3687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.253300 |
|
||
| 6 1 | 1 3 | 17 | | 0.926489 |
|
||
| 6 1 | 2 3 | 18 | | -0.244671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.023202 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | (-) 2325 | -0.021623 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.024824 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023103 |
|
||
| 6 1 1 1 | 3 12 1 2 | 3 25 | (-) 5775 | -0.029037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
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= 1.044660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6336407808 17.2422427372
|
||
2 0.6748792493 18.3643985484
|
||
3 1.0411733031 28.3317667804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.658863070249993
|
||
@@ 7 2 -106.617624601724572
|
||
@@ 7 3 -106.251330547916766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7037 %
|
||
|
||
Double Excitation Contribution : 5.2963 %
|
||
|
||
||T1||/||T2|| : 4.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.433305 |
|
||
| 7 1 | 1 3 | 17 | | 0.855474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059104 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048363 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062183 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4227 %
|
||
|
||
Double Excitation Contribution : 4.5773 %
|
||
|
||
||T1||/||T2|| : 4.5659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.872224 |
|
||
| 7 1 | 1 3 | 17 | | -0.417210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046978 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.044582 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046470 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046129 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046211 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059546 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.062965 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051293 |
|
||
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195369
|
||
|
||
Printed all double excitations greater than 0.042789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8740 %
|
||
|
||
Double Excitation Contribution : 6.1260 %
|
||
|
||
||T1||/||T2|| : 3.9146
|
||
|
||
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 | 28 | | 0.950881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059006 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.067841 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.062978 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054245 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.063308 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.095675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193777
|
||
|
||
Printed all double excitations greater than 0.049502
|
||
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= 1.041173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633639 17.242183
|
||
2 0.674878 18.364354
|
||
3 1.041172 28.331728
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -106.251331965475643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7037 %
|
||
|
||
Double Excitation Contribution : 5.2963 %
|
||
|
||
||T1||/||T2|| : 4.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.433299 |
|
||
| 7 1 | 1 3 | 17 | | 0.855476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.059104 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048363 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.072573 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.062183 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.049659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4227 %
|
||
|
||
Double Excitation Contribution : 4.5773 %
|
||
|
||
||T1||/||T2|| : 4.5659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.872229 |
|
||
| 7 1 | 1 3 | 17 | | -0.417199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046978 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.044581 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046470 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.046129 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.046211 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.059547 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.062966 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.051293 |
|
||
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195369
|
||
|
||
Printed all double excitations greater than 0.042789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8740 %
|
||
|
||
Double Excitation Contribution : 6.1260 %
|
||
|
||
||T1||/||T2|| : 3.9146
|
||
|
||
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 | 28 | | 0.950881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.058410 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.059006 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | 8261 | 0.067841 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | 0.062978 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054245 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.063308 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | 0.095675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.193777
|
||
|
||
Printed all double excitations greater than 0.049502
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.674878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633594 17.240970
|
||
2 0.674871 18.364180
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -106.617632648868849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8062 %
|
||
|
||
Double Excitation Contribution : 5.1938 %
|
||
|
||
||T1||/||T2|| : 4.2724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.433868 |
|
||
| 7 1 | 1 3 | 17 | | 0.855792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.058316 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048054 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071717 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060919 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.048708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194737
|
||
|
||
Printed all double excitations greater than 0.045580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5201 %
|
||
|
||
Double Excitation Contribution : 4.4799 %
|
||
|
||
||T1||/||T2|| : 4.6176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.872703 |
|
||
| 7 1 | 1 3 | 17 | | -0.417370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.046644 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | -0.043956 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.046156 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.045446 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.045590 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | 0.058622 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | 0.061842 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | 10003 | 0.050529 |
|
||
| 3 5 5 5 | 4 5 2 2 | 52 72 | 10004 | -0.044263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195469
|
||
|
||
Printed all double excitations greater than 0.042331
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.633594
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.633591 17.240898
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -106.658912500617063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8159 %
|
||
|
||
Double Excitation Contribution : 5.1841 %
|
||
|
||
||T1||/||T2|| : 4.2767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.433886 |
|
||
| 7 1 | 1 3 | 17 | | 0.855839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.058245 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.048027 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | 0.071632 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | 7370 | 0.060805 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.048621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.194747
|
||
|
||
Printed all double excitations greater than 0.045537
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
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= 1.034035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5918383626 16.1047410751
|
||
2 0.6658492840 18.1186806942
|
||
3 1.0311660655 28.0594559925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -106.700665488433316
|
||
@@ 7 2 -106.626654566990283
|
||
@@ 7 3 -106.261337785543972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2315 % / 0.9201 %
|
||
|
||
||T1||/||T2|| : 9.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.252954 |
|
||
| 7 1 | 1 3 | 17 | | 0.926360 |
|
||
| 7 1 | 2 3 | 18 | | -0.245004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023562 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025005 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021771 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 1.0940 %
|
||
|
||
||T1||/||T2|| : 8.6792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.957605 |
|
||
| 7 1 | 1 3 | 17 | | -0.224342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025211 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025025 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.024255 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024641 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042958 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.024079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.4275 %
|
||
|
||
||T1||/||T2|| : 7.2963
|
||
|
||
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 | 28 | | 0.928339 |
|
||
| 7 1 | 2 3 | 18 | | -0.301386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.043382 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.027910 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.034329 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.031520 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031507 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.035775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198148
|
||
|
||
|
||
Printed all double excitations greater than 0.027157
|
||
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= 1.031166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591834 16.104613
|
||
2 0.665845 18.118556
|
||
3 1.031160 28.059283
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -106.261344132289651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8484 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2315 % / 0.9201 %
|
||
|
||
||T1||/||T2|| : 9.2649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.252947 |
|
||
| 7 1 | 1 3 | 17 | | 0.926362 |
|
||
| 7 1 | 2 3 | 18 | | -0.245005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023562 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025005 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021771 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023416 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198845
|
||
|
||
|
||
Printed all double excitations greater than 0.021462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2161 % / 1.0940 %
|
||
|
||
||T1||/||T2|| : 8.6792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.957605 |
|
||
| 7 1 | 1 3 | 17 | | -0.224344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025211 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.025025 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.024255 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024641 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022922 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042958 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.024079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.4275 %
|
||
|
||
||T1||/||T2|| : 7.2963
|
||
|
||
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 | 28 | | 0.928339 |
|
||
| 7 1 | 2 3 | 18 | | -0.301387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.043382 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (+) 8261 | 0.027910 |
|
||
| 7 2 1 2 | 6 2 2 1 | 14 41 | (-) 8261 | -0.034329 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | -0.031520 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031507 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | -0.035775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198148
|
||
|
||
|
||
Printed all double excitations greater than 0.027157
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.665845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591762 16.102676
|
||
2 0.665809 18.117593
|
||
|
||
Converged root to diff. 0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -106.626694525260035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2269 % / 0.9028 %
|
||
|
||
||T1||/||T2|| : 9.3550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.253324 |
|
||
| 7 1 | 1 3 | 17 | | 0.926451 |
|
||
| 7 1 | 2 3 | 18 | | -0.244718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023244 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024847 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021643 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023138 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2122 % / 1.0719 %
|
||
|
||
||T1||/||T2|| : 8.7681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.957376 |
|
||
| 7 1 | 1 3 | 17 | | -0.225747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | (-) 2294 | -0.025030 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | (-) 2718 | -0.024857 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.023901 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.024305 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | -0.042237 |
|
||
| 3 5 5 5 | 3 5 2 2 | 51 72 | (-) 10003 | -0.023689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198712
|
||
|
||
|
||
Printed all double excitations greater than 0.022663
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.591762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.591751 16.102362
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -106.700752901664984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2262 % / 0.9003 %
|
||
|
||
||T1||/||T2|| : 9.3687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.253300 |
|
||
| 7 1 | 1 3 | 17 | | 0.926489 |
|
||
| 7 1 | 2 3 | 18 | | -0.244671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.023202 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.024824 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | (-) 2749 | -0.021623 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | 0.023103 |
|
||
| 7 1 1 1 | 3 12 1 2 | 3 25 | (-) 7370 | -0.029037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
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= 1.200260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9182109592 24.9857911959
|
||
2 0.9188168913 25.0022794479
|
||
3 1.1983237344 32.6080475444
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.374292891864414
|
||
@@ 8 2 -106.373686959733661
|
||
@@ 8 3 -106.094180116651387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0662 %
|
||
|
||
Double Excitation Contribution : 4.9338 %
|
||
|
||
||T1||/||T2|| : 4.3896
|
||
|
||
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 | 18 | | 0.668820 |
|
||
| 7 2 | 1 1 | 10 | | 0.668820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066303 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.195004
|
||
|
||
Printed all double excitations greater than 0.044425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3979 %
|
||
|
||
Double Excitation Contribution : 3.6021 %
|
||
|
||
||T1||/||T2|| : 5.1732
|
||
|
||
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 | 18 | | -0.670067 |
|
||
| 7 2 | 1 1 | 10 | | 0.670067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039647 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.196365
|
||
|
||
Printed all double excitations greater than 0.037958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4859 %
|
||
|
||
Double Excitation Contribution : 7.5141 %
|
||
|
||
||T1||/||T2|| : 3.5083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.958948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.056592 |
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.056700 |
|
||
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.100607 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.056700 |
|
||
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.100607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192339
|
||
|
||
Printed all double excitations greater than 0.054824
|
||
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= 1.198324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.918211 24.985780
|
||
2 0.918815 25.002241
|
||
3 1.198326 32.608101
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.094178139546656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0662 %
|
||
|
||
Double Excitation Contribution : 4.9338 %
|
||
|
||
||T1||/||T2|| : 4.3896
|
||
|
||
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 | 18 | | 0.668820 |
|
||
| 7 2 | 1 1 | 10 | | 0.668820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.066303 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.066303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.195004
|
||
|
||
Printed all double excitations greater than 0.044424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3979 %
|
||
|
||
Double Excitation Contribution : 3.6021 %
|
||
|
||
||T1||/||T2|| : 5.1732
|
||
|
||
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 | 18 | | -0.670067 |
|
||
| 7 2 | 1 1 | 10 | | 0.670067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039647 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.196365
|
||
|
||
Printed all double excitations greater than 0.037958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4859 %
|
||
|
||
Double Excitation Contribution : 7.5141 %
|
||
|
||
||T1||/||T2|| : 3.5083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.958948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 8 2 5 | 8 2 1 1 | 50 25 | 2066 | 0.056592 |
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | -0.056701 |
|
||
| 6 7 1 5 | 5 3 1 2 | 5 48 | 5026 | -0.100607 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | -0.056701 |
|
||
| 7 6 1 5 | 5 3 1 2 | 5 48 | 7941 | -0.100607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192339
|
||
|
||
Printed all double excitations greater than 0.054824
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.918815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.918327 24.988939
|
||
2 0.918812 25.002159
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -106.373691391259356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1671 %
|
||
|
||
Double Excitation Contribution : 4.8329 %
|
||
|
||
||T1||/||T2|| : 4.4375
|
||
|
||
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 | 18 | | 0.669199 |
|
||
| 7 2 | 1 1 | 10 | | 0.669199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064942 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195107
|
||
|
||
Printed all double excitations greater than 0.043968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4547 %
|
||
|
||
Double Excitation Contribution : 3.5453 %
|
||
|
||
||T1||/||T2|| : 5.2160
|
||
|
||
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 | 18 | | -0.670286 |
|
||
| 7 2 | 1 1 | 10 | | 0.670286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.039130 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.039130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.196423
|
||
|
||
Printed all double excitations greater than 0.037658
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.918327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.918327 24.988938
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -106.374177255420847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1671 %
|
||
|
||
Double Excitation Contribution : 4.8329 %
|
||
|
||
||T1||/||T2|| : 4.4375
|
||
|
||
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 | 18 | | 0.669199 |
|
||
| 7 2 | 1 1 | 10 | | 0.669199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.064942 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.064942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
Printed all single excitations greater than 0.195107
|
||
|
||
Printed all double excitations greater than 0.043968
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
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= 1.177370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8934723431 24.3126192101
|
||
2 0.9148233939 24.8936108558
|
||
3 1.1591030329 31.5407979672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -106.399031507902109
|
||
@@ 8 2 -106.377680457135966
|
||
@@ 8 3 -106.133400818138981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2422 % / 0.7781 %
|
||
|
||
||T1||/||T2|| : 9.8495
|
||
|
||
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 | 18 | | 0.667282 |
|
||
| 6 3 | 2 1 | 19 | | -0.210074 |
|
||
| 7 2 | 1 1 | 10 | | 0.667282 |
|
||
| 7 2 | 2 1 | 11 | | -0.210074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004823 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004634 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004634 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011031 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006578 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004823 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010081 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006036 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006960 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005745 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004365 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008093 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006783 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006534 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009681 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004389 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004419 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007218 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012646 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005006 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004745 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006868 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005665 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005618 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007935 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004723 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006960 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005745 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010081 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006036 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004365 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007218 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008093 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006783 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006534 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009681 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004389 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004419 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006868 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005665 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007935 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004723 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012646 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005006 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004745 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005618 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004212 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006045 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005571 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004706 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015584 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005267 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006727 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004197 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.013045 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016347 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009974 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014281 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006067 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005844 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008385 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006297 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007747 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004212 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018762 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017411 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008390 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005891 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008354 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004920 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004278 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006777 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006489 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005465 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004124 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005325 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.013045 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016347 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009974 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014281 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006067 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005844 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008385 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006297 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007747 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004212 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011031 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015584 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005267 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006578 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006727 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004197 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004920 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004278 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004212 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006045 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005571 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004706 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018762 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006777 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006489 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017411 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008390 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005891 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008354 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005465 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004124 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.004040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2935 % / 1.2757 %
|
||
|
||
||T1||/||T2|| : 7.9201
|
||
|
||
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 | 18 | | 0.676267 |
|
||
| 7 2 | 1 1 | 10 | | -0.676267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035282 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.198425
|
||
|
||
|
||
Printed all double excitations greater than 0.025053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.5053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4053 % / 23.0895 %
|
||
|
||
||T1||/||T2|| : 1.8045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.869079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.293822 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.104518 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.293822 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.104518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.174935
|
||
|
||
|
||
Printed all double excitations greater than 0.096943
|
||
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= 1.159103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893466 24.312458
|
||
2 0.914831 24.893829
|
||
3 1.159361 31.547818
|
||
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= 1.159361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893467 24.312470
|
||
2 0.914832 24.893839
|
||
3 1.159360 31.547782
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -106.133144166044843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2418 % / 0.7773 %
|
||
|
||
||T1||/||T2|| : 9.8550
|
||
|
||
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 | 18 | | 0.667292 |
|
||
| 6 3 | 2 1 | 19 | | -0.210056 |
|
||
| 7 2 | 1 1 | 10 | | 0.667292 |
|
||
| 7 2 | 2 1 | 11 | | -0.210056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004822 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004631 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004631 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.011019 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006577 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004822 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010078 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006035 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006957 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005745 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004365 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008089 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006780 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006530 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009679 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004386 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004416 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007216 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012631 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.005002 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004744 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006866 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005663 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005617 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007932 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004723 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006957 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005745 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010078 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006035 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004365 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007216 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008089 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006780 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006530 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009679 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004386 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004416 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006866 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005663 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007932 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004723 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012631 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.005002 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004744 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005617 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004211 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006043 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005569 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004704 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015569 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005265 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006726 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004197 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.013029 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016330 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009962 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014265 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006065 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005841 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008382 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006296 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007747 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004213 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018746 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017394 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008385 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005889 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008352 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004914 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004273 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006775 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006488 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005465 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004120 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005321 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.013029 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016330 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009962 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014265 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006065 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005841 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008382 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006296 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007747 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004213 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.011019 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015569 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005265 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006577 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006726 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004197 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004914 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004273 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004211 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006043 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005569 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004704 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018746 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006775 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006488 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017394 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008385 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005889 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008352 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005465 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004120 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198978
|
||
|
||
|
||
Printed all double excitations greater than 0.004038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4328 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2930 % / 1.2742 %
|
||
|
||
||T1||/||T2|| : 7.9251
|
||
|
||
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 | 18 | | 0.676279 |
|
||
| 7 2 | 1 1 | 10 | | -0.676279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.035254 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.035254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.8970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4008 % / 22.7023 %
|
||
|
||
||T1||/||T2|| : 1.8244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.871298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.291132 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | 0.103735 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.291132 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | 0.103735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.175382
|
||
|
||
|
||
Printed all double excitations greater than 0.096131
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.914832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893411 24.310956
|
||
2 0.914955 24.897182
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.914955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893411 24.310961
|
||
2 0.914955 24.897187
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -106.377549051781742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2371 % / 0.7665 %
|
||
|
||
||T1||/||T2|| : 9.9320
|
||
|
||
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 | 18 | | 0.667368 |
|
||
| 6 3 | 2 1 | 19 | | -0.209984 |
|
||
| 7 2 | 1 1 | 10 | | 0.667368 |
|
||
| 7 2 | 2 1 | 11 | | -0.209984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004813 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004611 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004611 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010862 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006573 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004813 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010040 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006033 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006928 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005743 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004357 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008029 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006710 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006477 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009648 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004371 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004369 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007183 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012390 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004949 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004725 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004009 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006846 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005641 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005599 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007903 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004711 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006928 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005743 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010040 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006033 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004357 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007183 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008029 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006710 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006477 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009648 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004371 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004369 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006846 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005641 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007903 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004711 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012390 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004949 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004725 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004009 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005599 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004195 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006023 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005554 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004693 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015374 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005251 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006722 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004195 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012770 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016070 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009778 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014043 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006034 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005815 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008347 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006289 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007740 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004219 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018539 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017116 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008315 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005870 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008329 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004862 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004231 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006757 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006485 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005462 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004088 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005290 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012770 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016070 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009778 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014043 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006034 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005815 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008347 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006289 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007740 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004219 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010862 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015374 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005251 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006573 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006722 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004195 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004862 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004231 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004195 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006023 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005554 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004693 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018539 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006757 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006485 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017116 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008315 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005870 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008329 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005462 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004088 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198994
|
||
|
||
|
||
Printed all double excitations greater than 0.004007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2871 % / 1.2496 %
|
||
|
||
||T1||/||T2|| : 8.0048
|
||
|
||
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 | 18 | | 0.676404 |
|
||
| 7 2 | 1 1 | 10 | | -0.676404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.034571 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.034571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.198457
|
||
|
||
|
||
Printed all double excitations greater than 0.024792
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.893411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.893409 24.310906
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -106.399094474609555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2367 % / 0.7657 %
|
||
|
||
||T1||/||T2|| : 9.9376
|
||
|
||
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 | 18 | | 0.667373 |
|
||
| 6 3 | 2 1 | 19 | | -0.209980 |
|
||
| 7 2 | 1 1 | 10 | | 0.667373 |
|
||
| 7 2 | 2 1 | 11 | | -0.209980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004812 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004608 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004608 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.010849 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.006570 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004812 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010036 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.006033 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | 0.006924 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.005743 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.004357 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.008026 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.006707 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.006474 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.009646 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004368 |
|
||
| 2 3 5 1 | 6 1 2 2 | 54 8 | (-) 2875 | -0.004366 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.007181 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | -0.012379 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.004948 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004725 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004006 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | 0.006844 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (-) 3913 | -0.005639 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005599 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007900 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.004711 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | -0.006924 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.005743 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010036 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.006033 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.004357 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.007181 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.008026 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.006707 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.006474 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.009646 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004368 |
|
||
| 3 2 5 1 | 6 1 2 2 | 54 8 | (-) 5790 | -0.004366 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.006844 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (-) 6987 | -0.005639 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007900 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.004711 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | -0.012379 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.004948 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004725 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004006 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005599 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | -0.004193 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | -0.006020 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | -0.005550 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (-) 9012 | 0.004690 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.015357 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.005249 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.006720 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004195 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | 0.012756 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | -0.016055 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | 0.009768 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | -0.014030 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | -0.006033 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (+) 9025 | 0.005811 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | -0.008343 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | -0.006288 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | 0.007739 |
|
||
| 7 1 2 1 | 8 12 1 2 | 17 25 | (-) 9027 | -0.004219 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.018522 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | -0.017101 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.008309 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005869 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.008327 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | -0.004854 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (-) 9010 | 0.004224 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006755 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.006484 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | -0.005460 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | 0.004083 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | -0.005284 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | 0.012756 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | -0.016055 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | 0.009768 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | -0.014030 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | 0.006033 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (+) 9673 | 0.005811 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | -0.008343 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | -0.006288 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | 0.007739 |
|
||
| 7 2 2 2 | 5 7 1 1 | 14 46 | (-) 9675 | -0.004219 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.010849 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.015357 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.005249 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.006570 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.006720 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004195 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | -0.004854 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (-) 9658 | 0.004224 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | 0.004193 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | 0.006020 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | -0.005550 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (-) 9660 | 0.004690 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.018522 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006755 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.006484 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | -0.017101 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.008309 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | -0.005869 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | 0.008327 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | -0.005460 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | 0.004083 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | -0.005284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198995
|
||
|
||
|
||
Printed all double excitations greater than 0.004005
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
Total MP2 energy: -107.2711146565
|
||
Total CC2 energy: -107.2722063228
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7143352 | 19.43805 | 156778.455 | 96.80 |
|
||
| ^1Ag | 2 | 0.7398512 | 20.13238 | 162378.579 | 96.81 |
|
||
| ^1Ag | 3 | 0.8149840 | 22.17684 | 178868.320 | 96.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6278657 | 17.08510 | 137800.595 | 99.50 |
|
||
| ^3Ag | 2 | 0.7071476 | 19.24247 | 155200.960 | 98.76 |
|
||
| ^3Ag | 3 | 0.7986416 | 21.73214 | 175281.568 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6464485 | 17.59076 | 141879.038 | 97.06 |
|
||
| ^1B3u | 2 | 0.7064050 | 19.22226 | 155037.975 | 96.50 |
|
||
| ^1B3u | 3 | 1.0009222 | 27.23648 | 219677.024 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5611156 | 15.26873 | 123150.629 | 99.35 |
|
||
| ^3B3u | 2 | 0.6920216 | 18.83087 | 151881.182 | 98.95 |
|
||
| ^3B3u | 3 | 0.9853204 | 26.81193 | 216252.837 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6464485 | 17.59076 | 141879.038 | 97.06 |
|
||
| ^1B2u | 2 | 0.7064050 | 19.22226 | 155037.975 | 96.50 |
|
||
| ^1B2u | 3 | 1.0009222 | 27.23648 | 219677.024 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5611156 | 15.26873 | 123150.629 | 99.35 |
|
||
| ^3B2u | 2 | 0.6920216 | 18.83087 | 151881.182 | 98.95 |
|
||
| ^3B2u | 3 | 0.9853204 | 26.81193 | 216252.837 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9969450 | 27.12825 | 218804.144 | 97.00 |
|
||
| ^1B1g | 2 | 1.0010192 | 27.23912 | 219698.310 | 97.09 |
|
||
| ^1B1g | 3 | 1.2359371 | 33.63156 | 271256.827 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9835766 | 26.76448 | 215870.099 | 99.08 |
|
||
| ^3B1g | 2 | 1.0023987 | 27.27666 | 220001.094 | 98.99 |
|
||
| ^3B1g | 3 | 1.2193668 | 33.18066 | 267620.078 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6834777 | 18.59837 | 150006.010 | 96.92 |
|
||
| ^1B1u | 2 | 0.7220873 | 19.64899 | 158479.841 | 96.31 |
|
||
| ^1B1u | 3 | 0.7892480 | 21.47653 | 173219.919 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6206467 | 16.88866 | 136216.198 | 99.49 |
|
||
| ^3B1u | 2 | 0.7052096 | 19.18973 | 154775.609 | 99.00 |
|
||
| ^3B1u | 3 | 0.7816128 | 21.26877 | 171544.173 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6368253 | 17.32890 | 139766.991 | 96.65 |
|
||
| ^1B2g | 2 | 0.6764859 | 18.40812 | 148471.489 | 97.13 |
|
||
| ^1B2g | 3 | 1.0461783 | 28.46796 | 229609.594 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5934003 | 16.14724 | 130236.307 | 99.20 |
|
||
| ^3B2g | 2 | 0.6680564 | 18.17874 | 146621.435 | 99.15 |
|
||
| ^3B2g | 3 | 1.0349842 | 28.16335 | 227152.782 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6368253 | 17.32890 | 139766.991 | 96.65 |
|
||
| ^1B3g | 2 | 0.6764859 | 18.40812 | 148471.489 | 97.13 |
|
||
| ^1B3g | 3 | 1.0461783 | 28.46796 | 229609.594 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5934003 | 16.14724 | 130236.307 | 99.20 |
|
||
| ^3B3g | 2 | 0.6680564 | 18.17874 | 146621.435 | 99.15 |
|
||
| ^3B3g | 3 | 1.0349842 | 28.16335 | 227152.782 | 98.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9225733 | 25.10450 | 202481.432 | 97.53 |
|
||
| ^1Au | 2 | 0.9254532 | 25.18286 | 203113.505 | 97.26 |
|
||
| ^1Au | 3 | 1.2080011 | 32.87138 | 265125.587 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8961613 | 24.38579 | 196684.670 | 99.26 |
|
||
| ^3Au | 2 | 0.9230460 | 25.11736 | 202585.186 | 99.08 |
|
||
| ^3Au | 3 | 1.1878692 | 32.32356 | 260707.150 | 99.31 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.5578711134
|
||
2 ^1Ag -106.5323550736
|
||
3 ^1Ag -106.4572222817
|
||
1 ^3Ag -106.6443406085
|
||
2 ^3Ag -106.5650587114
|
||
3 ^3Ag -106.4735647289
|
||
1 ^1B3u -106.6257578559
|
||
2 ^1B3u -106.5658013250
|
||
3 ^1B3u -106.2712841442
|
||
1 ^3B3u -106.7110907669
|
||
2 ^3B3u -106.5801847334
|
||
3 ^3B3u -106.2868858880
|
||
1 ^1B2u -106.6257578559
|
||
2 ^1B2u -106.5658013250
|
||
3 ^1B2u -106.2712841442
|
||
1 ^3B2u -106.7110907669
|
||
2 ^3B2u -106.5801847334
|
||
3 ^3B2u -106.2868858880
|
||
1 ^1B1g -106.2752612792
|
||
2 ^1B1g -106.2711871596
|
||
3 ^1B1g -106.0362692665
|
||
1 ^3B1g -106.2886297723
|
||
2 ^3B1g -106.2698075741
|
||
3 ^3B1g -106.0528395161
|
||
1 ^1B1u -106.5887286457
|
||
2 ^1B1u -106.5501190307
|
||
3 ^1B1u -106.4829582935
|
||
1 ^3B1u -106.6515596518
|
||
2 ^3B1u -106.5669967549
|
||
3 ^3B1u -106.4905935537
|
||
1 ^1B2g -106.6353810473
|
||
2 ^1B2g -106.5957204374
|
||
3 ^1B2g -106.2260280247
|
||
1 ^3B2g -106.6788060424
|
||
2 ^3B2g -106.6041499044
|
||
3 ^3B2g -106.2372220863
|
||
1 ^1B3g -106.6353810473
|
||
2 ^1B3g -106.5957204374
|
||
3 ^1B3g -106.2260280247
|
||
1 ^3B3g -106.6788060424
|
||
2 ^3B3g -106.6041499044
|
||
3 ^3B3g -106.2372220863
|
||
1 ^1Au -106.3496330290
|
||
2 ^1Au -106.3467530915
|
||
3 ^1Au -106.0642052554
|
||
1 ^3Au -106.3760450196
|
||
2 ^3Au -106.3491602880
|
||
3 ^3Au -106.0843371336
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
Total RSTAR energy: -107.2722063228
|
||
Total CCSD energy: -107.2840852349
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7141601 | 19.43329 | 156740.030 | 96.05 |
|
||
| ^1Ag | 2 | 0.7375647 | 20.07016 | 161876.736 | 95.94 |
|
||
| ^1Ag | 3 | 0.8160262 | 22.20520 | 179097.055 | 95.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6265535 | 17.04939 | 137512.603 | 99.37 |
|
||
| ^3Ag | 2 | 0.7075313 | 19.25291 | 155285.176 | 98.62 |
|
||
| ^3Ag | 3 | 0.8002893 | 21.77698 | 175643.187 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6440409 | 17.52524 | 141350.642 | 96.03 |
|
||
| ^1B3u | 2 | 0.7039008 | 19.15412 | 154488.377 | 95.68 |
|
||
| ^1B3u | 3 | 0.9977729 | 27.15078 | 218985.828 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5598059 | 15.23309 | 122863.202 | 99.19 |
|
||
| ^3B3u | 2 | 0.6891516 | 18.75277 | 151251.293 | 98.75 |
|
||
| ^3B3u | 3 | 0.9823280 | 26.73051 | 215596.082 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6440409 | 17.52524 | 141350.642 | 96.03 |
|
||
| ^1B2u | 2 | 0.7039008 | 19.15412 | 154488.377 | 95.68 |
|
||
| ^1B2u | 3 | 0.9977729 | 27.15078 | 218985.828 | 95.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5598059 | 15.23309 | 122863.202 | 99.19 |
|
||
| ^3B2u | 2 | 0.6891516 | 18.75277 | 151251.293 | 98.75 |
|
||
| ^3B2u | 3 | 0.9823280 | 26.73051 | 215596.082 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9921659 | 26.99821 | 217755.248 | 96.16 |
|
||
| ^1B1g | 2 | 0.9952338 | 27.08169 | 218428.576 | 96.10 |
|
||
| ^1B1g | 3 | 1.2201019 | 33.20066 | 267781.413 | 86.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9784617 | 26.62530 | 214747.510 | 98.85 |
|
||
| ^3B1g | 2 | 0.9967868 | 27.12395 | 218769.411 | 98.75 |
|
||
| ^3B1g | 3 | 1.2116698 | 32.97121 | 265930.787 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6808919 | 18.52801 | 149438.498 | 95.76 |
|
||
| ^1B1u | 2 | 0.7207107 | 19.61154 | 158177.710 | 95.38 |
|
||
| ^1B1u | 3 | 0.7914255 | 21.53578 | 173697.814 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6193836 | 16.85429 | 135938.995 | 99.35 |
|
||
| ^3B1u | 2 | 0.7040924 | 19.15933 | 154530.417 | 98.84 |
|
||
| ^3B1u | 3 | 0.7842256 | 21.33986 | 172117.613 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6340767 | 17.25411 | 139163.752 | 95.65 |
|
||
| ^1B2g | 2 | 0.6749620 | 18.36665 | 148137.034 | 96.30 |
|
||
| ^1B2g | 3 | 1.0446601 | 28.42665 | 229276.381 | 95.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5918742 | 16.10572 | 129901.373 | 99.06 |
|
||
| ^3B2g | 2 | 0.6655197 | 18.10971 | 146064.696 | 98.93 |
|
||
| ^3B2g | 3 | 1.0340346 | 28.13751 | 226944.350 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6340767 | 17.25411 | 139163.752 | 95.65 |
|
||
| ^1B3g | 2 | 0.6749620 | 18.36665 | 148137.034 | 96.30 |
|
||
| ^1B3g | 3 | 1.0446601 | 28.42665 | 229276.381 | 95.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5918742 | 16.10572 | 129901.373 | 99.06 |
|
||
| ^3B3g | 2 | 0.6655197 | 18.10971 | 146064.696 | 98.93 |
|
||
| ^3B3g | 3 | 1.0340346 | 28.13751 | 226944.350 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9201313 | 25.03805 | 201945.483 | 97.05 |
|
||
| ^1Au | 2 | 0.9204182 | 25.04585 | 202008.443 | 96.14 |
|
||
| ^1Au | 3 | 1.2002601 | 32.66074 | 263426.635 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8937986 | 24.32150 | 196166.114 | 99.18 |
|
||
| ^3Au | 2 | 0.9172381 | 24.95932 | 201310.499 | 98.79 |
|
||
| ^3Au | 3 | 1.1773704 | 32.03788 | 258402.937 | 97.83 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.5699251044
|
||
2 ^1Ag -106.5465205484
|
||
3 ^1Ag -106.4680590030
|
||
1 ^3Ag -106.6575317063
|
||
2 ^3Ag -106.5765539053
|
||
3 ^3Ag -106.4837959826
|
||
1 ^1B3u -106.6400443150
|
||
2 ^1B3u -106.5801843905
|
||
3 ^1B3u -106.2863123792
|
||
1 ^3B3u -106.7242792897
|
||
2 ^3B3u -106.5949336306
|
||
3 ^3B3u -106.3017571992
|
||
1 ^1B2u -106.6400443150
|
||
2 ^1B2u -106.5801843905
|
||
3 ^1B2u -106.2863123792
|
||
1 ^3B2u -106.7242792897
|
||
2 ^3B2u -106.5949336306
|
||
3 ^3B2u -106.3017571992
|
||
1 ^1B1g -106.2919193109
|
||
2 ^1B1g -106.2888514025
|
||
3 ^1B1g -106.0639833332
|
||
1 ^3B1g -106.3056235747
|
||
2 ^3B1g -106.2872984470
|
||
3 ^3B1g -106.0724154021
|
||
1 ^1B1u -106.6031933300
|
||
2 ^1B1u -106.5633745530
|
||
3 ^1B1u -106.4926597551
|
||
1 ^3B1u -106.6647015943
|
||
2 ^3B1u -106.5799928419
|
||
3 ^3B1u -106.4998596784
|
||
1 ^1B2g -106.6500085186
|
||
2 ^1B2g -106.6091232392
|
||
3 ^1B2g -106.2394251699
|
||
1 ^3B2g -106.6922110241
|
||
2 ^3B2g -106.6185655046
|
||
3 ^3B2g -106.2500506831
|
||
1 ^1B3g -106.6500085186
|
||
2 ^1B3g -106.6091232392
|
||
3 ^1B3g -106.2394251699
|
||
1 ^3B3g -106.6922110241
|
||
2 ^3B3g -106.6185655046
|
||
3 ^3B3g -106.2500506831
|
||
1 ^1Au -106.3639539052
|
||
2 ^1Au -106.3636670371
|
||
3 ^1Au -106.0838251582
|
||
1 ^3Au -106.3902866483
|
||
2 ^3Au -106.3668471024
|
||
3 ^3Au -106.1067148147
|
||
|
||
|
||
Total SCF energy: -106.9296163123
|
||
Total RSTAR energy: -107.2840852349
|
||
Total CC3 energy: -107.2925038510
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7133313 | 19.41073 | 156558.116 | 95.20 |
|
||
| ^1Ag | 2 | 0.7355924 | 20.01649 | 161443.877 | 95.05 |
|
||
| ^1Ag | 3 | 0.8142051 | 22.15565 | 178697.359 | 94.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6268681 | 17.05795 | 137581.636 | 99.26 |
|
||
| ^3Ag | 2 | 0.7066494 | 19.22891 | 155091.623 | 98.26 |
|
||
| ^3Ag | 3 | 0.7989000 | 21.73917 | 175338.275 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6438911 | 17.52117 | 141317.765 | 95.29 |
|
||
| ^1B3u | 2 | 0.7029052 | 19.12702 | 154269.850 | 94.69 |
|
||
| ^1B3u | 3 | 0.9949298 | 27.07342 | 218361.849 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5604819 | 15.25149 | 123011.567 | 99.05 |
|
||
| ^3B3u | 2 | 0.6886975 | 18.74041 | 151151.622 | 98.46 |
|
||
| ^3B3u | 3 | 0.9801398 | 26.67096 | 215115.809 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6438911 | 17.52117 | 141317.765 | 95.29 |
|
||
| ^1B2u | 2 | 0.7029052 | 19.12702 | 154269.850 | 94.69 |
|
||
| ^1B2u | 3 | 0.9949298 | 27.07342 | 218361.849 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5604819 | 15.25149 | 123011.567 | 99.05 |
|
||
| ^3B2u | 2 | 0.6886975 | 18.74041 | 151151.622 | 98.46 |
|
||
| ^3B2u | 3 | 0.9801398 | 26.67096 | 215115.809 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9898582 | 26.93541 | 217248.763 | 95.18 |
|
||
| ^1B1g | 2 | 0.9930392 | 27.02197 | 217946.910 | 95.07 |
|
||
| ^1B1g | 3 | 1.1766398 | 32.01800 | 258242.589 | 15.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9767322 | 26.57824 | 214367.942 | 98.53 |
|
||
| ^3B1g | 2 | 0.9946121 | 27.06477 | 218292.127 | 98.40 |
|
||
| ^3B1g | 3 | 1.2104969 | 32.93930 | 265673.350 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6798689 | 18.50017 | 149213.967 | 94.96 |
|
||
| ^1B1u | 2 | 0.7194348 | 19.57682 | 157897.681 | 94.37 |
|
||
| ^1B1u | 3 | 0.7901961 | 21.50233 | 173427.985 | 94.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6197239 | 16.86354 | 136013.669 | 99.24 |
|
||
| ^3B1u | 2 | 0.7040746 | 19.15884 | 154526.504 | 98.56 |
|
||
| ^3B1u | 3 | 0.7829925 | 21.30631 | 171846.991 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6335914 | 17.24090 | 139057.227 | 94.82 |
|
||
| ^1B2g | 2 | 0.6748712 | 18.36418 | 148117.107 | 95.52 |
|
||
| ^1B2g | 3 | 1.0411719 | 28.33173 | 228510.814 | 93.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5917509 | 16.10236 | 129874.320 | 98.87 |
|
||
| ^3B2g | 2 | 0.6658093 | 18.11759 | 146128.255 | 98.72 |
|
||
| ^3B2g | 3 | 1.0311597 | 28.05928 | 226313.397 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6335914 | 17.24090 | 139057.227 | 94.82 |
|
||
| ^1B3g | 2 | 0.6748712 | 18.36418 | 148117.107 | 95.52 |
|
||
| ^1B3g | 3 | 1.0411719 | 28.33173 | 228510.814 | 93.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5917509 | 16.10236 | 129874.320 | 98.87 |
|
||
| ^3B3g | 2 | 0.6658093 | 18.11759 | 146128.255 | 98.72 |
|
||
| ^3B3g | 3 | 1.0311597 | 28.05928 | 226313.397 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9183266 | 24.98894 | 201549.389 | 95.17 |
|
||
| ^1Au | 2 | 0.9188125 | 25.00216 | 201656.024 | 96.45 |
|
||
| ^1Au | 3 | 1.1983257 | 32.60810 | 263002.091 | 92.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.8934094 | 24.31091 | 196080.692 | 99.00 |
|
||
| ^3Au | 2 | 0.9149548 | 24.89719 | 200809.365 | 98.46 |
|
||
| ^3Au | 3 | 1.1593597 | 31.54778 | 254450.037 | 76.90 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -106.5791725834
|
||
2 ^1Ag -106.5569114173
|
||
3 ^1Ag -106.4782987667
|
||
1 ^3Ag -106.6656357855
|
||
2 ^3Ag -106.5858544143
|
||
3 ^3Ag -106.4936038805
|
||
1 ^1B3u -106.6486127302
|
||
2 ^1B3u -106.5895986903
|
||
3 ^1B3u -106.2975740497
|
||
1 ^3B3u -106.7320219088
|
||
2 ^3B3u -106.6038063817
|
||
3 ^3B3u -106.3123640975
|
||
1 ^1B2u -106.6486127302
|
||
2 ^1B2u -106.5895986903
|
||
3 ^1B2u -106.2975740497
|
||
1 ^3B2u -106.7320219088
|
||
2 ^3B2u -106.6038063817
|
||
3 ^3B2u -106.3123640975
|
||
1 ^1B1g -106.3026456438
|
||
2 ^1B1g -106.2994646539
|
||
3 ^1B1g -106.1158640260
|
||
1 ^3B1g -106.3157716290
|
||
2 ^3B1g -106.2978917303
|
||
3 ^3B1g -106.0820069886
|
||
1 ^1B1u -106.6126349877
|
||
2 ^1B1u -106.5730690740
|
||
3 ^1B1u -106.5023078006
|
||
1 ^3B1u -106.6727799718
|
||
2 ^3B1u -106.5884292862
|
||
3 ^3B1u -106.5095113402
|
||
1 ^1B2g -106.6589125006
|
||
2 ^1B2g -106.6176326489
|
||
3 ^1B2g -106.2513319655
|
||
1 ^3B2g -106.7007529017
|
||
2 ^3B2g -106.6266945253
|
||
3 ^3B2g -106.2613441323
|
||
1 ^1B3g -106.6589125006
|
||
2 ^1B3g -106.6176326489
|
||
3 ^1B3g -106.2513319655
|
||
1 ^3B3g -106.7007529017
|
||
2 ^3B3g -106.6266945253
|
||
3 ^3B3g -106.2613441323
|
||
1 ^1Au -106.3741772554
|
||
2 ^1Au -106.3736913913
|
||
3 ^1Au -106.0941781395
|
||
1 ^3Au -106.3990944746
|
||
2 ^3Au -106.3775490518
|
||
3 ^3Au -106.1331441660
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 6428.734 1653.068
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:58:54 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 47 minutes 9 seconds
|
||
Total wall time used in DALTON: 27 minutes 33 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:58:54 2019
|
||
Host name : nazare024.cluster
|