18511 lines
854 KiB
Plaintext
18511 lines
854 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
|
||
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.
|
||
|
||
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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|
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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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|
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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,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
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)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:08:13 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/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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|
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Compilation information
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-----------------------
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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
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
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
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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/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
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Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 2.100
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
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*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** 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-pVDZ"
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
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|
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Symmetry Independent Centres
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||
----------------------------
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7 : 0.00000000 0.00000000 1.05000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
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|
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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|
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
||
|
||
|
||
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: 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.646379 0.000000 1.000000 0.000000
|
||
IC 8.646379 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 58449.79 MHz ( 1.949675 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.333333333333 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.700898 -1.359121 -0.479771
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.646007
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.693417 -0.815719 -0.228674
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.371393
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.371393
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:13 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 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.644405097 2.65D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011175
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.943114183 4.00D-01 -2.99D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999128
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.951791222 8.36D-02 -8.68D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003969
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.952323597 1.51D-02 -5.32D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003437
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.952342517 1.55D-03 -1.89D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003533
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.952342704 1.04D-04 -1.87D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003525
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.952342705 7.87D-06 -5.84D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.003526
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.952342705 8.80D-07 -5.83D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -108.952342704568 8.80D-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 -15.69192692 -1.46153496 -0.62564692 0.80810254 0.88094565
|
||
1.76160460 2.78252680 3.86115301
|
||
|
||
2 B3u -0.60278230 0.87559838 1.86792697
|
||
|
||
3 B2u -0.60278230 0.87559838 1.86792697
|
||
|
||
4 B1g 1.76160460
|
||
|
||
5 B1u -15.68875632 -0.77902211 0.58850767 1.08729520 1.56371034
|
||
2.28935177 3.24320361 4.18847432
|
||
|
||
6 B2g 0.16800662 1.04752809 2.98066728
|
||
|
||
7 B3g 0.16800662 1.04752809 2.98066728
|
||
|
||
8 Au 2.28935177
|
||
|
||
E(LUMO) : 0.16800662 au (symmetry 7)
|
||
- E(HOMO) : -0.60278230 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.77078892 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.952342704568
|
||
@ Nuclear repulsion: 23.333333333333
|
||
@ Electronic energy: -132.285676037901
|
||
|
||
@ Final gradient norm: 0.000000880057
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:13 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 0.7071 -0.0075 -0.0121 -0.2921 -0.3099 -0.0000 0.2870
|
||
2 N :s 0.0028 0.6618 0.1981 -1.1256 -1.3614 -0.0000 0.7225
|
||
3 N :s 0.0002 -0.1912 0.2244 1.1472 1.8399 0.0000 -0.9514
|
||
4 N :pz -0.0021 -0.3162 0.6698 0.4818 -0.6275 0.0000 -0.5215
|
||
5 N :pz 0.0014 0.1098 -0.0961 -1.0387 0.7865 -0.0000 0.7871
|
||
6 N :dxx -0.0008 -0.0059 0.0030 -0.0450 -0.0953 0.3276 0.3770
|
||
7 N :dyy -0.0008 -0.0059 0.0030 -0.0450 -0.0953 -0.3276 0.3770
|
||
8 N :dzz -0.0004 0.0184 -0.0181 -0.1097 -0.0962 -0.0000 -0.3256
|
||
|
||
Orbital 8
|
||
1 N :s 0.3242
|
||
2 N :s 2.5351
|
||
3 N :s -0.6245
|
||
4 N :pz -0.1955
|
||
5 N :pz 0.1310
|
||
6 N :dxx -0.4802
|
||
7 N :dyy -0.4802
|
||
8 N :dzz -0.6202
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6279 -0.9539 0.4173
|
||
2 N :px -0.0304 1.0613 -0.2585
|
||
3 N :dxz -0.0471 0.1031 0.5955
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6279 -0.9539 0.4173
|
||
2 N :py -0.0304 1.0613 -0.2585
|
||
3 N :dyz -0.0471 0.1031 0.5955
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6551
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7078 0.0030 0.0197 -0.2189 -0.6650 -0.0000 -0.1534
|
||
2 N :s 0.0033 0.6567 -0.3571 -0.5965 -2.7082 -0.0000 -0.6980
|
||
3 N :s -0.0017 0.0563 -3.4350 1.8881 8.0477 0.0000 -2.4617
|
||
4 N :pz -0.0030 0.3163 0.1109 -1.0089 0.4158 -0.0000 1.5983
|
||
5 N :pz 0.0019 -0.0384 2.4743 0.3233 -3.0818 -0.0000 0.8061
|
||
6 N :dxx -0.0007 0.0022 0.0035 -0.0107 -0.1566 -0.3869 0.2798
|
||
7 N :dyy -0.0007 0.0022 0.0035 -0.0107 -0.1566 0.3869 0.2798
|
||
8 N :dzz 0.0002 -0.0098 -0.0452 -0.2129 0.0029 0.0000 -0.7722
|
||
|
||
Orbital 8
|
||
1 N :s -0.1129
|
||
2 N :s 1.1017
|
||
3 N :s 3.2731
|
||
4 N :pz 0.5749
|
||
5 N :pz -1.4785
|
||
6 N :dxx -0.6441
|
||
7 N :dyy -0.6441
|
||
8 N :dzz -0.6982
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6337 1.0795 -0.3308
|
||
2 N :px 0.3729 -1.6478 -0.3026
|
||
3 N :dxz 0.0131 0.0637 1.0892
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6337 1.0795 -0.3308
|
||
2 N :py 0.3729 -1.6478 -0.3026
|
||
3 N :dyz 0.0131 0.0637 1.0892
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.7738
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:08:13 2019
|
||
Host name : nazare024.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6919
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6888
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2669609904103822
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2667758035081675
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2718161599694469
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2724916090423761
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2724803355064438
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2724827707784527
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2724830996866956
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2724831025498560
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.272483102550
|
||
Final 2-norm of the CC vector function: 3.00161917D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
|
||
Total MP2 energy: -109.2669609904
|
||
|
||
Total CC2 energy: -109.2724831025
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9394457352 25.5636188457
|
||
2 1.0095179231 27.4703800725
|
||
3 1.0552203527 28.7140064432
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.333037367323101
|
||
@@ 1 2 -108.262965179444933
|
||
@@ 1 3 -108.217262749862016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1608 %
|
||
|
||
Double Excitation Contribution : 6.8392 %
|
||
|
||
||T1||/||T2|| : 3.6907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 15 | | 0.942712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.061143 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.127075 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.127078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.193040
|
||
|
||
Printed all double excitations greater than 0.052304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4704 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9761 %
|
||
|
||
Double Excitation Contribution : 4.0239 %
|
||
|
||
||T1||/||T2|| : 4.8838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.927173 |
|
||
| 2 2 | 1 1 | 11 | | 0.212060 |
|
||
| 3 3 | 1 1 | 13 | | 0.212059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 1 | 1 2 1 2 | 19 8 | 599 | -0.050719 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.093125 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.093125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7934 %
|
||
|
||
Double Excitation Contribution : 6.2066 %
|
||
|
||
||T1||/||T2|| : 3.8874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.856704 |
|
||
| 2 2 | 1 1 | 11 | | -0.283428 |
|
||
| 3 3 | 1 1 | 13 | | -0.283439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | -0.052517 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | -0.052510 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.051086 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.096192 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.096194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.193694
|
||
|
||
Printed all double excitations greater than 0.049826
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8815952342 23.9894266361
|
||
2 0.9693060790 26.3761601328
|
||
3 0.9937430736 27.0411245814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.390887868326047
|
||
@@ 1 2 -108.303177023548457
|
||
@@ 1 3 -108.278740028962204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3795 % / 0.8591 %
|
||
|
||
||T1||/||T2|| : 8.9297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.243964 |
|
||
| 1 1 | 2 2 | 7 | | 0.290563 |
|
||
| 5 5 | 1 1 | 15 | | 0.896029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 455 | -0.022260 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.030548 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043318 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.030548 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.198758
|
||
|
||
|
||
Printed all double excitations greater than 0.022258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7270 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4717 % / 0.8013 %
|
||
|
||
||T1||/||T2|| : 8.8066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.734604 |
|
||
| 1 1 | 2 2 | 7 | | 0.505411 |
|
||
| 2 2 | 1 1 | 11 | | 0.290269 |
|
||
| 3 3 | 1 1 | 13 | | 0.290268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.029626 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.029626 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.035773 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.024941 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.035773 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.024941 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0411 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9438 % / 1.6031 %
|
||
|
||
||T1||/||T2|| : 6.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.622199 |
|
||
| 1 1 | 2 2 | 7 | | -0.622315 |
|
||
| 5 5 | 1 1 | 15 | | 0.369704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045141 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.054582 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045139 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.054573 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.033847 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.036802 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.033846 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.036803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.197437
|
||
|
||
|
||
Printed all double excitations greater than 0.031918
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5310644432 14.4509986050
|
||
2 1.0141096056 27.5953261085
|
||
3 1.0637396898 28.9458293995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.741418659320843
|
||
@@ 2 2 -108.258373496967522
|
||
@@ 2 3 -108.208743412713631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7208 %
|
||
|
||
Double Excitation Contribution : 7.2792 %
|
||
|
||
||T1||/||T2|| : 3.5690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.955204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.062100 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.160911 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.128514 |
|
||
| 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.061006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3815 %
|
||
|
||
Double Excitation Contribution : 5.6185 %
|
||
|
||
||T1||/||T2|| : 4.0986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.969314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.065364 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.061031 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.052895 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.079034 |
|
||
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.052523 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.090248 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.090440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.194300
|
||
|
||
Printed all double excitations greater than 0.047407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1557 %
|
||
|
||
Double Excitation Contribution : 1.8443 %
|
||
|
||
||T1||/||T2|| : 7.2953
|
||
|
||
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 | 5 | | 0.979306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.031132 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048989 |
|
||
| 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.029286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
Printed all double excitations greater than 0.027161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4278974611 11.6436822171
|
||
2 0.9894317224 26.9238067489
|
||
3 1.0213808779 27.7931874925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.844585641426434
|
||
@@ 2 2 -108.283051380107764
|
||
@@ 2 3 -108.251102224676785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3867 % / 1.1097 %
|
||
|
||
||T1||/||T2|| : 8.1136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.983503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.029283 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.042589 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.042561 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.057561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5071 % / 1.1073 %
|
||
|
||
||T1||/||T2|| : 7.8067
|
||
|
||
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 | 5 | | -0.322459 |
|
||
| 1 2 | 2 1 | 6 | | -0.225017 |
|
||
| 2 1 | 1 2 | 3 | | -0.903997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.035865 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.029057 |
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.025454 |
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.026411 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.031543 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.026984 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.031795 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040418 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
|
||
Printed all double excitations greater than 0.025411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 0.5011 %
|
||
|
||
||T1||/||T2|| : 12.2713
|
||
|
||
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 | 5 | | 0.917011 |
|
||
| 2 1 | 1 2 | 3 | | -0.358258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (+) 15 | -0.003807 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | (+) 56 | -0.004156 |
|
||
| 2 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.005107 |
|
||
| 2 1 1 1 | 1 1 1 2 | 1 6 | (-) 66 | 0.004598 |
|
||
| 2 1 1 1 | 1 2 2 2 | 3 7 | (-) 81 | 0.007975 |
|
||
| 2 1 1 1 | 2 2 2 2 | 4 7 | (-) 82 | 0.003931 |
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (+) 93 | -0.006604 |
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.014194 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.009612 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 9 | (+) 106 | 0.007590 |
|
||
| 2 1 1 1 | 2 5 2 2 | 4 10 | (+) 121 | 0.004996 |
|
||
| 2 1 1 1 | 2 5 2 2 | 4 10 | (-) 121 | 0.008649 |
|
||
| 1 1 2 1 | 4 2 1 1 | 8 2 | (-) 21 | -0.005280 |
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | (-) 47 | -0.003802 |
|
||
| 1 1 2 1 | 5 5 1 1 | 9 5 | (+) 61 | 0.005391 |
|
||
| 1 1 2 1 | 5 5 1 1 | 9 5 | (-) 61 | 0.007085 |
|
||
| 1 1 2 1 | 2 1 1 2 | 6 6 | (-) 71 | -0.004576 |
|
||
| 1 1 2 1 | 1 2 1 2 | 5 7 | (-) 83 | -0.003624 |
|
||
| 1 1 2 1 | 5 2 1 2 | 9 7 | (-) 87 | 0.012814 |
|
||
| 1 1 2 1 | 1 3 1 2 | 5 8 | (+) 96 | -0.006400 |
|
||
| 1 1 2 1 | 2 3 1 2 | 6 8 | (+) 97 | -0.003554 |
|
||
| 1 1 2 1 | 2 3 1 2 | 6 8 | (-) 97 | 0.005142 |
|
||
| 1 1 2 1 | 5 5 1 2 | 9 10 | (-) 126 | 0.004713 |
|
||
| 6 1 5 1 | 1 1 1 1 | 11 1 | (-) 11 | 0.003319 |
|
||
| 6 1 5 1 | 2 1 1 1 | 12 1 | (+) 12 | -0.004075 |
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (-) 51 | -0.006189 |
|
||
| 6 1 5 1 | 3 4 1 1 | 13 4 | (+) 52 | 0.003289 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.008823 |
|
||
| 2 2 1 2 | 1 1 1 1 | 1 11 | (-) 131 | -0.005684 |
|
||
| 2 2 1 2 | 1 1 2 1 | 3 11 | (+) 133 | -0.005271 |
|
||
| 1 2 2 2 | 4 2 1 1 | 8 12 | (-) 151 | -0.004341 |
|
||
| 4 2 3 2 | 1 2 1 1 | 10 12 | (+) 153 | 0.003968 |
|
||
| 6 2 5 2 | 1 1 1 1 | 11 11 | (+) 141 | 0.003992 |
|
||
| 6 3 5 3 | 2 2 1 1 | 12 14 | (+) 181 | 0.004996 |
|
||
| 6 3 5 3 | 2 2 1 1 | 12 14 | (-) 181 | 0.008649 |
|
||
| 2 5 1 5 | 2 1 2 1 | 4 15 | (-) 186 | 0.004713 |
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | -0.014503 |
|
||
| 2 5 1 5 | 2 3 2 1 | 4 17 | (+) 212 | 0.003318 |
|
||
| 2 5 1 5 | 2 3 2 1 | 4 17 | (-) 212 | 0.003788 |
|
||
| 1 5 2 5 | 5 1 1 1 | 9 15 | (+) 191 | -0.005271 |
|
||
| 1 5 2 5 | 5 1 1 1 | 9 15 | (-) 191 | -0.006469 |
|
||
| 1 5 2 5 | 2 2 1 1 | 6 16 | (+) 201 | 0.006089 |
|
||
| 1 5 2 5 | 2 2 1 1 | 6 16 | (-) 201 | 0.013151 |
|
||
| 4 5 3 5 | 1 4 1 1 | 10 18 | (+) 231 | 0.003746 |
|
||
| 6 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.014693 |
|
||
| 6 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.006834 |
|
||
| 6 5 5 5 | 3 3 1 1 | 13 17 | (-) 221 | 0.003472 |
|
||
| 2 3 3 1 | 2 1 1 1 | 6 1 | (-) 266 | 0.003624 |
|
||
| 4 4 1 2 | 1 1 1 1 | 1 5 | (-) 289 | 0.003372 |
|
||
| 4 4 1 2 | 1 1 2 1 | 2 5 | (-) 290 | 0.003596 |
|
||
| 3 4 2 2 | 1 1 1 1 | 3 5 | (-) 291 | 0.005247 |
|
||
| 3 4 2 2 | 2 1 1 1 | 4 5 | (-) 292 | 0.005735 |
|
||
| 2 4 3 2 | 2 1 1 1 | 6 5 | (-) 294 | -0.006031 |
|
||
| 4 1 1 3 | 1 1 2 1 | 2 6 | (+) 297 | -0.009959 |
|
||
| 4 1 1 3 | 1 1 2 1 | 2 6 | (-) 297 | 0.011166 |
|
||
| 4 1 1 3 | 1 3 1 1 | 1 8 | (-) 310 | -0.003936 |
|
||
| 4 1 1 3 | 1 5 1 1 | 1 10 | (+) 324 | 0.004063 |
|
||
| 8 1 5 3 | 1 1 1 1 | 7 6 | (+) 302 | 0.003975 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | 0.012281 |
|
||
| 6 5 1 1 | 1 2 2 1 | 4 2 | (-) 370 | 0.007279 |
|
||
| 6 5 1 1 | 1 2 1 2 | 1 8 | (-) 457 | 0.004807 |
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | (+) 459 | -0.011262 |
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.012008 |
|
||
| 6 5 1 1 | 1 2 2 2 | 4 8 | (+) 460 | -0.003884 |
|
||
| 6 5 1 1 | 1 2 2 2 | 4 8 | (-) 460 | 0.004193 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | (-) 502 | -0.010202 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | (+) 505 | 0.010246 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.010937 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.011604 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (+) 434 | 0.009285 |
|
||
| 5 5 2 1 | 2 6 1 1 | 8 6 | (-) 434 | 0.008221 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.009496 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.010013 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (+) 437 | -0.003568 |
|
||
| 5 5 2 1 | 5 6 1 1 | 11 6 | (-) 437 | 0.004798 |
|
||
| 5 5 2 1 | 4 1 1 2 | 10 7 | (-) 451 | -0.005024 |
|
||
| 5 5 2 1 | 4 4 1 2 | 10 10 | (-) 496 | -0.007302 |
|
||
| 5 5 2 1 | 3 6 1 2 | 9 12 | (-) 525 | 0.003646 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 528 | -0.003672 |
|
||
| 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 528 | 0.004801 |
|
||
| 8 5 3 1 | 1 6 1 1 | 13 6 | (-) 439 | 0.011206 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.015099 |
|
||
| 2 5 5 1 | 1 3 1 2 | 14 9 | (-) 485 | 0.003671 |
|
||
| 6 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.009080 |
|
||
| 6 6 1 2 | 2 2 2 1 | 5 14 | (+) 551 | -0.009063 |
|
||
| 6 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.010387 |
|
||
| 5 6 2 2 | 6 1 1 1 | 12 13 | (+) 543 | 0.003351 |
|
||
| 6 7 1 3 | 1 1 1 1 | 1 16 | (-) 577 | -0.004549 |
|
||
| 6 7 1 3 | 3 2 1 1 | 3 17 | (-) 594 | 0.006074 |
|
||
| 6 7 1 3 | 1 2 2 1 | 4 17 | (-) 595 | 0.003258 |
|
||
| 6 7 1 3 | 3 2 2 1 | 6 17 | (+) 597 | -0.006072 |
|
||
| 6 7 1 3 | 3 2 2 1 | 6 17 | (-) 597 | 0.006570 |
|
||
| 5 7 2 3 | 1 2 1 1 | 7 17 | (+) 598 | -0.003250 |
|
||
| 8 7 3 3 | 1 1 1 1 | 13 16 | (+) 589 | 0.003263 |
|
||
| 8 7 3 3 | 1 1 1 1 | 13 16 | (-) 589 | -0.005049 |
|
||
| 6 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.004470 |
|
||
| 6 1 1 5 | 3 4 1 1 | 3 22 | (-) 669 | -0.004607 |
|
||
| 6 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | -0.005366 |
|
||
| 5 1 2 5 | 4 2 1 1 | 10 20 | (-) 646 | 0.004549 |
|
||
| 5 1 2 5 | 1 3 1 1 | 7 21 | (-) 658 | -0.008332 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.014193 |
|
||
| 5 1 2 5 | 5 5 1 1 | 11 23 | (-) 692 | 0.005033 |
|
||
| 8 1 3 5 | 1 3 1 1 | 13 21 | (-) 664 | 0.004153 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.015452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5310644432 14.4509986050
|
||
2 1.0141096056 27.5953261085
|
||
3 1.0637396898 28.9458293995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.741418659320843
|
||
@@ 3 2 -108.258373496967508
|
||
@@ 3 3 -108.208743412713631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7208 %
|
||
|
||
Double Excitation Contribution : 7.2792 %
|
||
|
||
||T1||/||T2|| : 3.5690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.955204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.061006 |
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.062100 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.128514 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.160911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3815 %
|
||
|
||
Double Excitation Contribution : 5.6185 %
|
||
|
||
||T1||/||T2|| : 4.0986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.969314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.079034 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.052895 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.061031 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.065364 |
|
||
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.052523 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.090440 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.090248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.194300
|
||
|
||
Printed all double excitations greater than 0.047407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1557 %
|
||
|
||
Double Excitation Contribution : 1.8443 %
|
||
|
||
||T1||/||T2|| : 7.2953
|
||
|
||
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 | 6 | | 0.979306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.031132 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048989 |
|
||
| 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.029286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
Printed all double excitations greater than 0.027161
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4278974611 11.6436822171
|
||
2 0.9894317224 26.9238067489
|
||
3 1.0213808779 27.7931874925
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.844585641426420
|
||
@@ 3 2 -108.283051380107736
|
||
@@ 3 3 -108.251102224676785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3867 % / 1.1097 %
|
||
|
||
||T1||/||T2|| : 8.1136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.983503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.029283 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.057561 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.042589 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.042561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198498
|
||
|
||
|
||
Printed all double excitations greater than 0.024465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5071 % / 1.1073 %
|
||
|
||
||T1||/||T2|| : 7.8067
|
||
|
||
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 | 6 | | -0.322459 |
|
||
| 1 3 | 2 1 | 7 | | -0.225017 |
|
||
| 3 1 | 1 2 | 3 | | -0.903997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.035865 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.029057 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.031795 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.026984 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.031543 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.026411 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039919 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040418 |
|
||
| 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.025454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198379
|
||
|
||
|
||
Printed all double excitations greater than 0.025411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1586 % / 0.5011 %
|
||
|
||
||T1||/||T2|| : 12.2713
|
||
|
||
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 | 6 | | 0.917011 |
|
||
| 3 1 | 1 2 | 3 | | -0.358258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 1 | 1 2 | (+) 14 | -0.004075 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (+) 15 | -0.003807 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 53 | -0.006189 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (+) 54 | 0.003289 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | (+) 56 | -0.004156 |
|
||
| 3 1 1 1 | 2 5 2 1 | 4 5 | (-) 56 | -0.005107 |
|
||
| 3 1 1 1 | 1 1 1 2 | 1 6 | (-) 66 | 0.004598 |
|
||
| 3 1 1 1 | 1 2 2 2 | 3 7 | (+) 81 | 0.004996 |
|
||
| 3 1 1 1 | 1 2 2 2 | 3 7 | (-) 81 | 0.008649 |
|
||
| 3 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | -0.006469 |
|
||
| 3 1 1 1 | 1 4 2 2 | 3 9 | (-) 107 | 0.012814 |
|
||
| 1 1 3 1 | 3 2 1 1 | 8 2 | (-) 21 | -0.005280 |
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | (-) 47 | -0.003802 |
|
||
| 1 1 3 1 | 4 5 1 1 | 9 5 | (+) 61 | 0.005391 |
|
||
| 1 1 3 1 | 4 5 1 1 | 9 5 | (-) 61 | 0.007085 |
|
||
| 1 1 3 1 | 3 1 1 2 | 8 6 | (-) 73 | -0.004576 |
|
||
| 1 1 3 1 | 3 2 1 2 | 8 7 | (-) 86 | 0.004713 |
|
||
| 1 1 3 1 | 5 3 1 2 | 10 8 | (-) 101 | 0.007975 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.014194 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.008823 |
|
||
| 1 1 3 1 | 4 5 1 2 | 9 10 | (+) 126 | 0.007590 |
|
||
| 7 1 5 1 | 3 1 1 1 | 13 1 | (-) 13 | 0.003319 |
|
||
| 7 1 5 1 | 1 3 1 2 | 11 8 | (-) 102 | 0.003931 |
|
||
| 7 1 5 1 | 2 3 1 2 | 12 8 | (-) 103 | 0.003624 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.009612 |
|
||
| 7 1 5 1 | 2 4 1 2 | 12 9 | (+) 116 | -0.006400 |
|
||
| 7 1 5 1 | 3 4 1 2 | 13 9 | (+) 117 | -0.003554 |
|
||
| 7 1 5 1 | 3 4 1 2 | 13 9 | (-) 117 | 0.005142 |
|
||
| 3 2 1 2 | 1 2 2 1 | 3 12 | (-) 146 | -0.004713 |
|
||
| 1 2 3 2 | 5 2 1 1 | 10 12 | (-) 153 | 0.005684 |
|
||
| 7 2 5 2 | 1 1 1 1 | 11 11 | (+) 141 | -0.004996 |
|
||
| 7 2 5 2 | 1 1 1 1 | 11 11 | (-) 141 | -0.008649 |
|
||
| 3 3 1 3 | 2 2 2 1 | 4 14 | (-) 173 | -0.004341 |
|
||
| 4 3 2 3 | 1 1 1 1 | 5 13 | (+) 161 | 0.003992 |
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | -0.014503 |
|
||
| 1 5 3 5 | 1 2 1 1 | 6 16 | (+) 201 | 0.006089 |
|
||
| 1 5 3 5 | 1 2 1 1 | 6 16 | (-) 201 | 0.013151 |
|
||
| 1 5 3 5 | 1 3 1 1 | 6 17 | (+) 214 | 0.003318 |
|
||
| 1 5 3 5 | 1 3 1 1 | 6 17 | (-) 214 | 0.003788 |
|
||
| 7 5 5 5 | 1 2 1 1 | 11 16 | (-) 206 | 0.014693 |
|
||
| 7 5 5 5 | 2 2 1 1 | 12 16 | (-) 207 | 0.006834 |
|
||
| 7 5 5 5 | 3 3 1 1 | 13 17 | (-) 221 | 0.003472 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (+) 233 | 0.003746 |
|
||
| 2 2 3 1 | 1 1 1 1 | 5 1 | (-) 265 | 0.003624 |
|
||
| 4 1 1 2 | 1 2 1 1 | 1 6 | (+) 296 | 0.005271 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | 0.012281 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (+) 317 | 0.006604 |
|
||
| 4 1 1 2 | 1 5 1 1 | 1 9 | (-) 317 | 0.005735 |
|
||
| 3 1 2 2 | 1 2 1 1 | 3 6 | (+) 298 | 0.004063 |
|
||
| 3 1 2 2 | 1 5 1 1 | 3 9 | (+) 319 | -0.005271 |
|
||
| 3 1 2 2 | 1 5 1 1 | 3 9 | (-) 319 | 0.006031 |
|
||
| 3 1 2 2 | 2 5 1 1 | 4 9 | (+) 320 | -0.003968 |
|
||
| 2 1 3 2 | 2 4 1 1 | 6 8 | (-) 315 | 0.003372 |
|
||
| 2 1 3 2 | 2 5 1 1 | 6 9 | (-) 322 | 0.005247 |
|
||
| 8 1 5 2 | 1 4 1 1 | 7 8 | (-) 316 | 0.003596 |
|
||
| 8 1 5 2 | 1 5 1 1 | 7 9 | (+) 323 | -0.009959 |
|
||
| 8 1 5 2 | 1 5 1 1 | 7 9 | (-) 323 | 0.011166 |
|
||
| 2 4 3 3 | 1 1 1 1 | 5 10 | (+) 328 | 0.003975 |
|
||
| 2 6 3 5 | 2 1 1 1 | 6 11 | (-) 336 | -0.003936 |
|
||
| 7 5 1 1 | 1 2 2 1 | 4 2 | (-) 370 | 0.007279 |
|
||
| 7 5 1 1 | 1 2 1 2 | 1 8 | (-) 457 | 0.004193 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.015099 |
|
||
| 7 5 1 1 | 1 2 2 2 | 4 8 | (-) 460 | 0.004807 |
|
||
| 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 519 | -0.007302 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.010013 |
|
||
| 8 5 2 1 | 1 5 1 2 | 7 11 | (-) 508 | 0.004549 |
|
||
| 5 5 3 1 | 1 6 1 1 | 8 6 | (-) 434 | 0.004798 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.011604 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (+) 437 | 0.009285 |
|
||
| 5 5 3 1 | 4 6 1 1 | 11 6 | (-) 437 | 0.008221 |
|
||
| 5 5 3 1 | 6 6 1 1 | 13 6 | (-) 439 | 0.011206 |
|
||
| 5 5 3 1 | 3 1 1 2 | 10 7 | (-) 451 | -0.005024 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.010937 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 528 | -0.010202 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.012008 |
|
||
| 3 5 5 1 | 1 3 1 2 | 14 9 | (-) 485 | 0.003671 |
|
||
| 7 6 1 2 | 2 2 1 1 | 2 14 | (-) 548 | 0.004801 |
|
||
| 7 6 1 2 | 2 2 2 1 | 5 14 | (-) 551 | 0.003646 |
|
||
| 7 6 1 2 | 2 3 2 1 | 5 15 | (+) 566 | 0.003351 |
|
||
| 5 6 3 2 | 3 3 1 1 | 10 15 | (-) 571 | 0.010387 |
|
||
| 5 6 3 2 | 6 3 1 1 | 13 15 | (-) 574 | 0.009080 |
|
||
| 7 7 1 3 | 3 3 2 1 | 6 18 | (+) 612 | 0.003263 |
|
||
| 7 7 1 3 | 3 3 2 1 | 6 18 | (-) 612 | -0.005049 |
|
||
| 5 7 3 3 | 2 2 1 1 | 9 17 | (-) 600 | 0.004549 |
|
||
| 5 7 3 3 | 4 3 1 1 | 11 18 | (-) 617 | 0.006570 |
|
||
| 3 7 5 3 | 1 3 1 1 | 14 18 | (-) 620 | 0.006074 |
|
||
| 3 7 5 3 | 2 3 1 1 | 15 18 | (-) 621 | 0.003258 |
|
||
| 7 1 1 5 | 1 4 1 1 | 1 22 | (-) 667 | 0.004153 |
|
||
| 7 1 1 5 | 3 4 1 1 | 3 22 | (-) 669 | -0.004607 |
|
||
| 7 1 1 5 | 1 4 2 1 | 4 22 | (-) 670 | -0.005366 |
|
||
| 8 1 2 5 | 1 3 1 1 | 7 21 | (-) 658 | -0.008332 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.015452 |
|
||
| 5 1 3 5 | 6 3 1 1 | 13 21 | (-) 664 | 0.004470 |
|
||
| 5 1 3 5 | 4 5 1 1 | 11 23 | (-) 692 | 0.005033 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.014193 |
|
||
| 7 6 2 1 | 2 3 1 2 | 4 6 | (+) 745 | 0.011262 |
|
||
| 7 6 2 1 | 3 3 1 2 | 5 6 | (+) 746 | 0.003884 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.009496 |
|
||
| 6 6 3 1 | 3 1 1 2 | 8 4 | (+) 731 | 0.003568 |
|
||
| 8 5 1 2 | 1 4 1 1 | 1 10 | (+) 778 | -0.010246 |
|
||
| 8 5 1 2 | 1 4 2 1 | 2 10 | (+) 779 | 0.003672 |
|
||
| 8 5 1 2 | 1 6 2 1 | 2 12 | (+) 797 | 0.003250 |
|
||
| 7 5 2 2 | 1 4 1 1 | 3 10 | (+) 780 | 0.009063 |
|
||
| 7 5 2 2 | 3 4 1 1 | 5 10 | (+) 782 | 0.006072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199339
|
||
|
||
|
||
Printed all double excitations greater than 0.003249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.600
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0678047033 29.0564440416
|
||
2 1.0713892783 29.1539852913
|
||
3 1.5216021554 41.4049008644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.204678399292007
|
||
@@ 4 2 -108.201093824210119
|
||
@@ 4 3 -107.750880947182679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1888 %
|
||
|
||
Double Excitation Contribution : 4.8112 %
|
||
|
||
||T1||/||T2|| : 4.4480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.689533 |
|
||
| 3 2 | 1 1 | 3 | | 0.689574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.053770 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.055034 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.064126 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.063573 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.063572 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.055029 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.053766 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.064121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.195129
|
||
|
||
Printed all double excitations greater than 0.043869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6972 %
|
||
|
||
Double Excitation Contribution : 4.3028 %
|
||
|
||
||T1||/||T2|| : 4.7160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.691433 |
|
||
| 3 2 | 1 1 | 3 | | 0.691467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.054013 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.055292 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.057591 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.055292 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.055289 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.055290 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.054010 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.057587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.195650
|
||
|
||
Printed all double excitations greater than 0.041486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.8303 %
|
||
|
||
Double Excitation Contribution : 94.1697 %
|
||
|
||
||T1||/||T2|| : 0.2488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.076792 |
|
||
| 2 3 | 2 1 | 6 | | 0.152466 |
|
||
| 3 2 | 1 1 | 3 | | 0.076797 |
|
||
| 3 2 | 2 1 | 4 | | 0.152472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.446067 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.520920 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.521470 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.445465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
Printed all single excitations greater than 0.048292
|
||
|
||
Printed all double excitations greater than 0.194082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0477277260 28.5101216997
|
||
2 1.0714994854 29.1569841772
|
||
3 1.5239654261 41.4692087325
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.224755376548273
|
||
@@ 4 2 -108.200983617177599
|
||
@@ 4 3 -107.748517676442816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 0.9309 %
|
||
|
||
||T1||/||T2|| : 9.4931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.702962 |
|
||
| 3 2 | 1 1 | 3 | | 0.702962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.023550 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.022469 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.028744 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.026593 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.026592 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.022470 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.023549 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.028743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6891 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1766 % / 1.1343 %
|
||
|
||
||T1||/||T2|| : 8.6767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.702178 |
|
||
| 3 2 | 1 1 | 3 | | -0.702177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | 0.023960 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.023720 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.032710 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.032430 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.032430 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.023720 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.023959 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.032709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0310 % / 81.9485 %
|
||
|
||
||T1||/||T2|| : 0.4688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.134329 |
|
||
| 2 3 | 2 1 | 6 | | 0.268378 |
|
||
| 3 2 | 1 1 | 3 | | -0.134373 |
|
||
| 3 2 | 2 1 | 4 | | -0.268472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.371352 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.521126 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.521568 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.370476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.084901
|
||
|
||
|
||
Printed all double excitations greater than 0.181085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4015552934 10.9268753698
|
||
2 0.6108924226 16.6232284233
|
||
3 0.8106687571 22.0594190154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.870927809165110
|
||
@@ 5 2 -108.661590679913630
|
||
@@ 5 3 -108.461814345487625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1163 %
|
||
|
||
Double Excitation Contribution : 1.8837 %
|
||
|
||
||T1||/||T2|| : 7.2171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.696237 |
|
||
| 7 3 | 1 1 | 16 | | 0.696237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.033280 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.031188 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031188 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.033280 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.034710 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.031679 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.034710 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.031679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.198107
|
||
|
||
Printed all double excitations greater than 0.027450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8572 %
|
||
|
||
Double Excitation Contribution : 2.1428 %
|
||
|
||
||T1||/||T2|| : 6.7578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 8 | | 0.202560 |
|
||
| 6 2 | 1 1 | 13 | | 0.666157 |
|
||
| 7 3 | 1 1 | 16 | | 0.666157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.032934 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.031271 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.031271 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.032934 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.032512 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.035005 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.032512 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.035005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.197846
|
||
|
||
Printed all double excitations greater than 0.029277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2648 %
|
||
|
||
Double Excitation Contribution : 4.7352 %
|
||
|
||
||T1||/||T2|| : 4.4853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.963156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.060773 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.063260 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.095538 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.095538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.195207
|
||
|
||
Printed all double excitations greater than 0.043521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2945610115 8.0154128579
|
||
2 0.3395466342 9.2395339200
|
||
3 0.7596041535 20.6698804682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.977922091023856
|
||
@@ 5 2 -108.932936468366549
|
||
@@ 5 3 -108.512878949056230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.2727 %
|
||
|
||
||T1||/||T2|| : 15.6787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696323 |
|
||
| 7 3 | 1 1 | 16 | | 0.696323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003502 |
|
||
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002601 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002601 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003511 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003511 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003502 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005968 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005566 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.005968 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005566 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003698 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004959 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002601 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002965 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002928 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002823 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.002643 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004925 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006728 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003907 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011854 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004807 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.010227 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003203 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003080 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005060 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002674 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003155 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003698 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002928 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003907 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005166 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.010227 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010306 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004959 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011854 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.004807 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | 0.002601 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002965 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.002823 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.002643 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004925 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006728 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010981 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003046 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003080 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003203 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003733 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004975 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003733 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005060 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.002674 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003155 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004975 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003397 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003876 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004849 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002779 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005050 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005050 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009095 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003205 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009095 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004342 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003391 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002810 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002642 |
|
||
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002912 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004058 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006512 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002935 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002874 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003548 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004402 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.002659 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008906 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.002706 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003879 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007784 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.002736 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008906 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002935 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003144 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002581 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008038 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003762 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003397 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003876 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004849 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009095 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002779 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005050 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009095 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003205 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004342 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003391 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002810 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005050 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002642 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.002912 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002874 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004058 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006512 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008906 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002935 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003879 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.007784 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.002736 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003548 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004402 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.002706 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.002659 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008906 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002935 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008038 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003144 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002581 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003762 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002928 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002928 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005166 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003046 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010306 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199594
|
||
|
||
|
||
Printed all double excitations greater than 0.002546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.3213 %
|
||
|
||
||T1||/||T2|| : 15.2723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698557 |
|
||
| 7 3 | 1 1 | 16 | | -0.698557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003101 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003610 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003610 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003101 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005788 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005805 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005788 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005805 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003780 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012113 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002892 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003113 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003215 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.002857 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.002775 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005158 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006717 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003916 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012050 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.004877 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.005438 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003286 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012907 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003454 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004780 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002945 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003206 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.003780 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003215 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.003916 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009834 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.005438 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.006018 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012113 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.012050 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.004877 |
|
||
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.002915 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.002892 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003113 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.002857 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.002775 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005158 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006717 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012907 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003329 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003454 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003286 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.002915 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003718 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004819 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003718 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004780 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002945 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003206 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004819 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003441 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003941 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004914 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002882 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004860 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009138 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003316 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003705 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004557 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003533 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002817 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002618 |
|
||
| 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.002880 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.004073 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006630 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002772 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.003014 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.003776 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003424 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004816 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.002827 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003835 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008618 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004877 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003873 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008733 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003061 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.002986 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.003226 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003946 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003717 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002796 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003441 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.003941 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004914 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003705 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002882 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004860 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009138 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003316 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004557 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003533 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.002817 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.002618 |
|
||
| 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | 0.002880 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.003014 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004877 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.004073 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006630 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.003776 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.008618 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002986 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003946 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002796 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003873 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.008733 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003061 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003424 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004816 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.002827 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002772 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003835 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.003226 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003717 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004569 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004784 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002707 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004302 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004712 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004569 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004784 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002707 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009834 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003329 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.006018 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004302 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199573
|
||
|
||
|
||
Printed all double excitations greater than 0.002614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6064 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4532 % / 0.9404 %
|
||
|
||
||T1||/||T2|| : 8.4118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.978147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045640 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045640 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.033089 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.033089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023610
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3489671402 9.4958789278
|
||
2 0.8778457209 23.8873971889
|
||
3 1.0742702073 29.2323793569
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.923515962379682
|
||
@@ 6 2 -108.394637381633572
|
||
@@ 6 3 -108.198212895222369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6245 %
|
||
|
||
Double Excitation Contribution : 4.3755 %
|
||
|
||
||T1||/||T2|| : 4.6749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.970052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060500 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.117680 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195576
|
||
|
||
Printed all double excitations greater than 0.041835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2357 %
|
||
|
||
Double Excitation Contribution : 2.7643 %
|
||
|
||
||T1||/||T2|| : 5.9309
|
||
|
||
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 | 7 | | 0.974821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.046852 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.033942 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.041009 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.054043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197216
|
||
|
||
Printed all double excitations greater than 0.033253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1785 %
|
||
|
||
Double Excitation Contribution : 10.8215 %
|
||
|
||
||T1||/||T2|| : 2.8707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.285517 |
|
||
| 6 1 | 1 1 | 1 | | 0.873936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.221477 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.132764 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.090452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.188869
|
||
|
||
Printed all double excitations greater than 0.065792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2981659695 8.1135087543
|
||
2 0.8382632856 22.8103043337
|
||
3 1.0423549710 28.3639215997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.974317133053162
|
||
@@ 6 2 -108.434219816944804
|
||
@@ 6 3 -108.230128131524268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3306 % / 0.7628 %
|
||
|
||
||T1||/||T2|| : 9.5106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.986082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.021612 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034413 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.046078 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1684 % / 0.5181 %
|
||
|
||
||T1||/||T2|| : 12.0284
|
||
|
||
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 | 7 | | 0.956793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | (-) 201 | -0.017844 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.018375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.016570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2340 % / 1.3255 %
|
||
|
||
||T1||/||T2|| : 7.9450
|
||
|
||
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 | 7 | | 0.209269 |
|
||
| 6 1 | 1 1 | 1 | | 0.924690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.057712 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.043217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.198434
|
||
|
||
|
||
Printed all double excitations greater than 0.024976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3489671402 9.4958789278
|
||
2 0.8778457209 23.8873971889
|
||
3 1.0742702073 29.2323793569
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.923515962379682
|
||
@@ 7 2 -108.394637381633572
|
||
@@ 7 3 -108.198212895222369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6245 %
|
||
|
||
Double Excitation Contribution : 4.3755 %
|
||
|
||
||T1||/||T2|| : 4.6749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.970052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.060500 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094802 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.117680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.195576
|
||
|
||
Printed all double excitations greater than 0.041835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2357 %
|
||
|
||
Double Excitation Contribution : 2.7643 %
|
||
|
||
||T1||/||T2|| : 5.9309
|
||
|
||
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 | 8 | | 0.974821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.041009 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.046852 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.033942 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.054043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197216
|
||
|
||
Printed all double excitations greater than 0.033253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1785 %
|
||
|
||
Double Excitation Contribution : 10.8215 %
|
||
|
||
||T1||/||T2|| : 2.8707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.285517 |
|
||
| 7 1 | 1 1 | 1 | | 0.873936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.132764 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.221477 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.090452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.188869
|
||
|
||
Printed all double excitations greater than 0.065792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2981659695 8.1135087543
|
||
2 0.8382632856 22.8103043337
|
||
3 1.0423549710 28.3639215997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.974317133053162
|
||
@@ 7 2 -108.434219816944804
|
||
@@ 7 3 -108.230128131524268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3306 % / 0.7628 %
|
||
|
||
||T1||/||T2|| : 9.5106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.986082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.021612 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034327 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.046078 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198904
|
||
|
||
|
||
Printed all double excitations greater than 0.020914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1684 % / 0.5181 %
|
||
|
||
||T1||/||T2|| : 12.0284
|
||
|
||
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 | 8 | | 0.956793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | (-) 163 | -0.017844 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.018375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.016570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2340 % / 1.3255 %
|
||
|
||
||T1||/||T2|| : 7.9450
|
||
|
||
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 | 8 | | 0.209269 |
|
||
| 7 1 | 1 1 | 1 | | 0.924690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.057712 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.043217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.198434
|
||
|
||
|
||
Printed all double excitations greater than 0.024976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3804511157 10.3526014831
|
||
2 0.4015547754 10.9268612736
|
||
3 1.2335899728 33.5676907075
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.892031986826566
|
||
@@ 8 2 -108.870928327192956
|
||
@@ 8 3 -108.038893129746342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5138 %
|
||
|
||
Double Excitation Contribution : 1.4862 %
|
||
|
||
||T1||/||T2|| : 8.1415
|
||
|
||
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 | 6 | | 0.696599 |
|
||
| 7 2 | 1 1 | 3 | | -0.696595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006157 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006157 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.005061 |
|
||
| 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | 0.005061 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007191 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007191 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011480 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.011713 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011480 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.011713 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009628 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018152 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.016891 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015839 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020875 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009497 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.013302 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.006759 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012672 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.007455 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.007455 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.013302 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.006759 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009629 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015841 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020874 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018150 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.016892 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009496 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012671 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009665 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007484 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009665 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007484 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.006999 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008065 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.010159 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.019092 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005576 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.010490 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019092 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009544 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.005813 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.010489 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005395 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007582 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005961 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005584 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009742 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.009742 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.007582 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.018310 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.018310 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005961 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007650 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005584 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.006999 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008064 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.010159 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005576 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.010489 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.010490 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019092 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.019092 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009548 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.005813 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005395 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.007582 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005961 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005584 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.009742 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009742 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007582 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.018310 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005961 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005584 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.018311 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007650 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.008115 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.005977 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016912 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009496 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.005672 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013665 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.009812 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.005917 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.006549 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009628 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.006835 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.010881 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006289 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016282 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006898 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | 0.005311 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009629 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.008114 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009497 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006899 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.006833 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006289 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.010882 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.005975 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.005672 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013664 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.005917 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.006550 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016911 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016281 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | -0.005311 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.009811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
Printed all double excitations greater than 0.004876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1162 %
|
||
|
||
Double Excitation Contribution : 1.8838 %
|
||
|
||
||T1||/||T2|| : 7.2170
|
||
|
||
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 | 6 | | 0.696244 |
|
||
| 7 2 | 1 1 | 3 | | 0.696231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.034717 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.031673 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.034716 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.031676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.198107
|
||
|
||
Printed all double excitations greater than 0.027450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.5677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3876 %
|
||
|
||
Double Excitation Contribution : 5.6124 %
|
||
|
||
||T1||/||T2|| : 4.1009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.683031 |
|
||
| 7 2 | 2 1 | 4 | | 0.682900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.068144 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.081238 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.081227 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.068154 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.049804 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.059027 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.059033 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.049810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.194307
|
||
|
||
Printed all double excitations greater than 0.047381
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3395467889 9.2395381303
|
||
2 0.3771133001 10.2617749010
|
||
3 1.2197801812 33.1919071610
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.932936313638010
|
||
@@ 8 2 -108.895369802401206
|
||
@@ 8 3 -108.052702921397241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.3213 %
|
||
|
||
||T1||/||T2|| : 15.2726
|
||
|
||
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 | 6 | | 0.698564 |
|
||
| 7 2 | 1 1 | 3 | | 0.698549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003101 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003102 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003609 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003610 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005787 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005806 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005788 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005805 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003217 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.008053 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007740 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.009436 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009250 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004731 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003139 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006491 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003602 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003329 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003602 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004731 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003139 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003216 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009834 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.009434 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006018 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009250 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.008055 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007740 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006490 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004819 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003718 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004819 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003718 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003441 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003941 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004914 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009139 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002881 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003705 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003316 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004554 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003533 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.002817 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004860 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002619 |
|
||
| 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.002881 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004072 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006630 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002986 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003947 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002796 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.003014 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.004877 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003776 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003424 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004815 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.002827 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004302 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003873 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.008733 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003060 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.008618 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002772 |
|
||
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003226 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003717 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003834 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003441 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003941 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004913 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002881 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004860 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003705 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003316 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009138 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004557 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003532 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.002816 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002619 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.002881 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.003014 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004073 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006630 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003776 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002772 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003834 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.004877 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003872 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.008733 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003060 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003423 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004814 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.002827 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.008618 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002986 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002796 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003947 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004302 |
|
||
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003226 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003717 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003916 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.002891 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008333 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003779 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.002706 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004712 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.002857 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.002775 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005157 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006716 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.004780 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.002945 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003206 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004569 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.004784 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004557 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003847 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003112 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006256 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003388 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003779 |
|
||
| 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002651 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004570 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.004785 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003915 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.002706 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004712 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009833 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006018 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003388 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004555 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003113 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003847 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.002891 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.002857 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.002775 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005157 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006716 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.002945 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003207 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008334 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003329 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006256 |
|
||
| 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002651 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.004780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199573
|
||
|
||
|
||
Printed all double excitations greater than 0.002613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1308 % / 0.4529 %
|
||
|
||
||T1||/||T2|| : 13.0499
|
||
|
||
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 | 6 | | -0.699696 |
|
||
| 7 2 | 1 1 | 3 | | 0.699727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.016997 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.015793 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.016998 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.015793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199415
|
||
|
||
|
||
Printed all double excitations greater than 0.015281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2166 % / 1.1415 %
|
||
|
||
||T1||/||T2|| : 8.5223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.695691 |
|
||
| 7 2 | 2 1 | 4 | | 0.695700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.028785 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.035320 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.035319 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.028786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
|
||
Printed all double excitations greater than 0.023308
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2724831025498560
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2569966555122818
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2654998597455034
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2675884700417726
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2682275442520847
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2683144305032386
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2683225360173367
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2683249881567917
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2683248642850060
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2683248418019417
|
||
Iter. 10: Coupled cluster CCSD energy : -109.2683248190899690
|
||
Iter. 11: Coupled cluster CCSD energy : -109.2683248221221959
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.268324822122
|
||
Final 2-norm of the CC vector function: 1.27961118D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
|
||
Total RSTAR energy: -109.2724831025
|
||
|
||
Total CCSD energy: -109.2683248221
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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 0.7245563861 19.7161822040
|
||
2 0.8106582034 22.0591318366
|
||
3 0.9032643136 24.5790722819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.543768436021736
|
||
@@ 1 2 -108.457666618687369
|
||
@@ 1 3 -108.365060508473078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0572 %
|
||
|
||
Double Excitation Contribution : 98.9428 %
|
||
|
||
||T1||/||T2|| : 0.1034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.022504 |
|
||
| 2 2 | 1 1 | 11 | | 0.056431 |
|
||
| 2 2 | 2 1 | 12 | | -0.022040 |
|
||
| 3 3 | 1 1 | 13 | | 0.056429 |
|
||
| 3 3 | 2 1 | 14 | | -0.022039 |
|
||
| 5 5 | 1 1 | 15 | | -0.050037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376755 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376751 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.777336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.020564
|
||
|
||
Printed all double excitations greater than 0.198940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.1298 %
|
||
|
||
Double Excitation Contribution : 95.8702 %
|
||
|
||
||T1||/||T2|| : 0.2075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.089703 |
|
||
| 5 5 | 1 1 | 15 | | -0.175434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.262622 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.262617 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.613722 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.613713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.040644
|
||
|
||
Printed all double excitations greater than 0.195827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.7614 %
|
||
|
||
Double Excitation Contribution : 92.2386 %
|
||
|
||
||T1||/||T2|| : 0.2901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.102896 |
|
||
| 3 3 | 1 1 | 13 | | 0.103012 |
|
||
| 5 5 | 1 1 | 15 | | -0.224997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.267617 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.249973 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.267849 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.529908 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.274437 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.529968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.055719
|
||
|
||
Printed all double excitations greater than 0.192082
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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 0.8757214881 23.8295938734
|
||
2 0.9158521503 24.9216047420
|
||
3 0.9699388977 26.3933800049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.392603334031094
|
||
@@ 1 2 -108.352472671798395
|
||
@@ 1 3 -108.298385924444204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 1.8151 %
|
||
|
||
||T1||/||T2|| : 6.8105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.258566 |
|
||
| 1 1 | 2 2 | 7 | | 0.333637 |
|
||
| 5 5 | 1 1 | 15 | | 0.869458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.050962 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.050962 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.035222 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.052253 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.052253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
|
||
Printed all double excitations greater than 0.029055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 45.4471 %
|
||
|
||
Double Excitation Contribution (+/-): 52.4703 % / 2.0827 %
|
||
|
||
||T1||/||T2|| : 0.9127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.171440 |
|
||
| 2 2 | 1 1 | 11 | | -0.424148 |
|
||
| 3 3 | 1 1 | 13 | | -0.424091 |
|
||
| 5 5 | 1 1 | 15 | | 0.222991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.706724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.134829
|
||
|
||
|
||
Printed all double excitations greater than 0.147720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9091 % / 1.2476 %
|
||
|
||
||T1||/||T2|| : 6.7355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.774535 |
|
||
| 1 1 | 2 2 | 7 | | 0.504714 |
|
||
| 2 2 | 1 1 | 11 | | 0.222324 |
|
||
| 3 3 | 1 1 | 13 | | 0.222336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.077242 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.043041 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.043041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.197832
|
||
|
||
|
||
Printed all double excitations greater than 0.029371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.5106235155 13.8947726679
|
||
2 0.8054682139 21.9179050364
|
||
3 0.8674400216 23.6042437072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.757701306585020
|
||
@@ 2 2 -108.462856608258718
|
||
@@ 2 3 -108.400884800508194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5529 %
|
||
|
||
Double Excitation Contribution : 16.4471 %
|
||
|
||
||T1||/||T2|| : 2.2539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.906105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.293471 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.153599 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.137601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.182814
|
||
|
||
Printed all double excitations greater than 0.081110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7314 %
|
||
|
||
Double Excitation Contribution : 90.2686 %
|
||
|
||
||T1||/||T2|| : 0.3283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.090944 |
|
||
| 6 5 | 1 1 | 11 | | 0.294017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.577954 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.199721 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.679594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.062390
|
||
|
||
Printed all double excitations greater than 0.190020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1087 %
|
||
|
||
Double Excitation Contribution : 97.8913 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.055257 |
|
||
| 2 1 | 1 2 | 3 | | -0.089685 |
|
||
| 6 5 | 1 1 | 11 | | 0.093324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.444175 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.208175 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.816879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.029043
|
||
|
||
Printed all double excitations greater than 0.197880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.4211030519 11.4587969363
|
||
2 0.7224483397 19.6588193446
|
||
3 0.7936625623 21.5966569153
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.847221770255501
|
||
@@ 2 2 -108.545876482378290
|
||
@@ 2 3 -108.474662259842390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 1.8794 %
|
||
|
||
||T1||/||T2|| : 6.8104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030324 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045220 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035011 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.084216 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.043964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
|
||
Printed all double excitations greater than 0.029055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4538 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9137 % / 80.6325 %
|
||
|
||
||T1||/||T2|| : 0.1586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.033767 |
|
||
| 2 1 | 1 2 | 3 | | 0.130507 |
|
||
| 2 1 | 2 2 | 4 | | -0.041433 |
|
||
| 4 3 | 1 1 | 10 | | 0.033767 |
|
||
| 6 5 | 1 1 | 11 | | 0.049435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.582664 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.399523 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.642681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.031329
|
||
|
||
|
||
Printed all double excitations greater than 0.197531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7265 %
|
||
|
||
Double Excitation Contribution (+/-): 38.3400 % / 57.9335 %
|
||
|
||
||T1||/||T2|| : 0.1967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.187248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.602206 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.567425 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.468382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.038608
|
||
|
||
|
||
Printed all double excitations greater than 0.196238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.5106235155 13.8947726679
|
||
2 0.8054682139 21.9179050364
|
||
3 0.8674400216 23.6042437072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.757701306585020
|
||
@@ 3 2 -108.462856608258718
|
||
@@ 3 3 -108.400884800508194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5529 %
|
||
|
||
Double Excitation Contribution : 16.4471 %
|
||
|
||
||T1||/||T2|| : 2.2539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.906105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.153599 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.293471 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.137601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.182814
|
||
|
||
Printed all double excitations greater than 0.081110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7314 %
|
||
|
||
Double Excitation Contribution : 90.2686 %
|
||
|
||
||T1||/||T2|| : 0.3283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.090944 |
|
||
| 7 5 | 1 1 | 11 | | 0.294017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.577954 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.679594 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.199721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.062390
|
||
|
||
Printed all double excitations greater than 0.190020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1087 %
|
||
|
||
Double Excitation Contribution : 97.8913 %
|
||
|
||
||T1||/||T2|| : 0.1468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.055257 |
|
||
| 3 1 | 1 2 | 3 | | -0.089685 |
|
||
| 7 5 | 1 1 | 11 | | 0.093324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.208175 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.444175 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.816879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.029043
|
||
|
||
Printed all double excitations greater than 0.197880
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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 0.4211030519 11.4587969363
|
||
2 0.7224483397 19.6588193446
|
||
3 0.7936625623 21.5966569153
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.847221770255501
|
||
@@ 3 2 -108.545876482378290
|
||
@@ 3 3 -108.474662259842390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 1.8794 %
|
||
|
||
||T1||/||T2|| : 6.8104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.030324 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.084216 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.045220 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035011 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.043964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
|
||
Printed all double excitations greater than 0.029055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4538 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9137 % / 80.6325 %
|
||
|
||
||T1||/||T2|| : 0.1586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.033767 |
|
||
| 3 1 | 1 2 | 3 | | 0.130507 |
|
||
| 3 1 | 2 2 | 4 | | -0.041433 |
|
||
| 4 2 | 1 1 | 5 | | 0.033767 |
|
||
| 7 5 | 1 1 | 11 | | 0.049435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.582664 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.399523 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.642681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.031329
|
||
|
||
|
||
Printed all double excitations greater than 0.197531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7265 %
|
||
|
||
Double Excitation Contribution (+/-): 38.3400 % / 57.9335 %
|
||
|
||
||T1||/||T2|| : 0.1967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.187248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.567425 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.602206 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.468382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.038608
|
||
|
||
|
||
Printed all double excitations greater than 0.196238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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 0.7908642028 21.5205096815
|
||
2 0.7958770065 21.6569150076
|
||
3 0.8783979384 23.9024237923
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.477460619276357
|
||
@@ 4 2 -108.472447815626182
|
||
@@ 4 3 -108.389926883674889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2634 %
|
||
|
||
Double Excitation Contribution : 99.7366 %
|
||
|
||
||T1||/||T2|| : 0.0514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.045217 |
|
||
| 8 5 | 1 1 | 7 | | -0.022513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.380441 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.903983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.010265
|
||
|
||
Printed all double excitations greater than 0.199736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.489821 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.489822 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.489821 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.489822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1865 %
|
||
|
||
Double Excitation Contribution : 98.8135 %
|
||
|
||
||T1||/||T2|| : 0.1096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.074337 |
|
||
| 3 2 | 1 1 | 3 | | 0.074337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.356714 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.588839 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.588840 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.356715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.021785
|
||
|
||
Printed all double excitations greater than 0.198810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
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 0.7254162107 19.7395792213
|
||
2 0.7619666069 20.7341660968
|
||
3 0.7839017788 21.3310524865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.542908611427976
|
||
@@ 4 2 -108.506358215174970
|
||
@@ 4 3 -108.484423043295308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0574 % / 99.5469 %
|
||
|
||
||T1||/||T2|| : 0.0630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.042930 |
|
||
| 3 2 | 1 1 | 3 | | 0.042930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.473284 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.499685 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.499685 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.473284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.012580
|
||
|
||
|
||
Printed all double excitations greater than 0.199604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5863 % / 99.4121 %
|
||
|
||
||T1||/||T2|| : 0.0040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.002660 |
|
||
| 2 3 | 2 1 | 6 | | -0.000899 |
|
||
| 3 2 | 1 1 | 3 | | 0.002660 |
|
||
| 3 2 | 2 1 | 4 | | 0.000899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.369622 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.902365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.000794
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5234 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1573 % / 98.3193 %
|
||
|
||
||T1||/||T2|| : 0.1244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.083594 |
|
||
| 2 3 | 2 1 | 6 | | -0.025080 |
|
||
| 3 2 | 1 1 | 3 | | -0.083594 |
|
||
| 3 2 | 2 1 | 4 | | 0.025080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.452566 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.512327 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.512327 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.452566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.024685
|
||
|
||
|
||
Printed all double excitations greater than 0.198471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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 0.3882506435 10.5648374293
|
||
2 0.6133791780 16.6908964784
|
||
3 0.8142620089 22.1571963723
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.880074178648556
|
||
@@ 5 2 -108.654945644141705
|
||
@@ 5 3 -108.454062813202299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7154 %
|
||
|
||
Double Excitation Contribution : 3.2846 %
|
||
|
||
||T1||/||T2|| : 5.4263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690827 |
|
||
| 7 3 | 1 1 | 16 | | 0.690827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039056 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039650 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039650 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039056 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.062003 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.045658 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.062003 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.045658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196688
|
||
|
||
Printed all double excitations greater than 0.036247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0839 %
|
||
|
||
Double Excitation Contribution : 2.9161 %
|
||
|
||
||T1||/||T2|| : 5.7700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 2 2 | 8 | | 0.214303 |
|
||
| 6 2 | 1 1 | 13 | | 0.659503 |
|
||
| 7 3 | 1 1 | 16 | | 0.659503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.047149 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.049879 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.047149 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.197062
|
||
|
||
Printed all double excitations greater than 0.034153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7506 %
|
||
|
||
Double Excitation Contribution : 6.2494 %
|
||
|
||
||T1||/||T2|| : 3.8732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.952694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.078433 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.061834 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.089941 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.089941 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061845 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051884 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061845 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.193650
|
||
|
||
Printed all double excitations greater than 0.049997
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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 0.2763920608 7.5210105583
|
||
2 0.3276420972 8.9155949901
|
||
3 0.7533054601 20.4984843020
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.991932761346632
|
||
@@ 5 2 -108.940682724929331
|
||
@@ 5 3 -108.515019362029335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1319 % / 0.3570 %
|
||
|
||
||T1||/||T2|| : 14.2659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695782 |
|
||
| 7 3 | 1 1 | 16 | | 0.695782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004044 |
|
||
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002848 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002848 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003781 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003781 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004044 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006169 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005668 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006169 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005668 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003538 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003288 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002901 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002886 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005645 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008043 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003863 |
|
||
| 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | 0.002859 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009080 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.007075 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005885 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003524 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003561 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003538 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002886 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003863 |
|
||
| 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | 0.002859 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005377 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.007075 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010366 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.009080 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003288 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002901 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005645 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008043 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010903 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004017 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005549 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004017 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005885 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003524 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003561 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005549 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003788 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004510 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005735 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003093 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002952 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006856 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003258 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006856 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.010903 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003829 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010903 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005345 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002916 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003392 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003957 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002938 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.002923 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004290 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003359 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003561 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006321 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003292 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002934 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004002 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005361 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004028 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011057 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003026 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012700 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003287 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004084 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011057 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003292 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002869 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.007995 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004979 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003788 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004510 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005735 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010903 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003093 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004290 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006856 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003258 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002952 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.010903 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003829 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005345 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.002916 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003392 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003957 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006856 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.002923 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.002938 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003359 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002934 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003561 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006321 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011057 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003292 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.012700 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003287 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004084 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004002 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005361 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003026 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004028 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011057 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003292 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007995 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002869 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004979 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002886 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002886 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.005377 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010366 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199510
|
||
|
||
|
||
Printed all double excitations greater than 0.002797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0831 % / 0.4450 %
|
||
|
||
||T1||/||T2|| : 13.7242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.697944 |
|
||
| 7 3 | 1 1 | 16 | | -0.697944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003728 |
|
||
| 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | 0.002926 |
|
||
| 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | -0.002926 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004115 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004115 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003728 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006027 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005744 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.006027 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005744 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004104 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013829 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003078 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003903 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003291 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003174 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008020 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004402 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.008722 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.008568 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014283 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003447 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005553 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003741 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003679 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004104 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003174 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.004402 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.005465 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008568 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003680 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013829 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.008722 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003078 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003903 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003291 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005447 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008020 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014283 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003447 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003901 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005424 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003901 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005553 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003741 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003679 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005424 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003895 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004588 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005703 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003064 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003077 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006708 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003276 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011120 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003893 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003714 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005228 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003081 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003719 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004011 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002917 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004439 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003284 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003193 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006179 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003156 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002986 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004488 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003646 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005632 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004165 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003817 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010857 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005912 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013286 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003293 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004156 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003492 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004159 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004902 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.002958 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003895 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004588 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005703 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003714 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003064 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004439 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006708 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003276 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003077 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011120 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003893 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005228 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003081 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003719 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004011 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002917 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003284 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.002986 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005912 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003193 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006179 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004488 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010857 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003492 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004159 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.002958 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.013286 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003293 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004156 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003646 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.005632 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004165 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003156 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003817 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004902 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004766 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006385 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003052 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003850 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004276 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004290 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006847 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003395 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004766 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006385 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003052 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003850 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.005465 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004276 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003680 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004290 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006847 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.002907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2647 % / 2.7022 %
|
||
|
||
||T1||/||T2|| : 5.7188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.965910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.044620 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.044620 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.084024 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.084024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.197011
|
||
|
||
|
||
Printed all double excitations greater than 0.034450
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.3469718234 9.4415835965
|
||
2 0.8549590905 23.2646202962
|
||
3 0.9099880879 24.7620354864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.921352998723762
|
||
@@ 6 2 -108.413365731592094
|
||
@@ 6 3 -108.358336734220742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1705 %
|
||
|
||
Double Excitation Contribution : 5.8295 %
|
||
|
||
||T1||/||T2|| : 4.0192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.962521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055352 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.152939 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.094654 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194083
|
||
|
||
Printed all double excitations greater than 0.048289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2551 %
|
||
|
||
Double Excitation Contribution : 11.7449 %
|
||
|
||
||T1||/||T2|| : 2.7412
|
||
|
||
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 | 7 | | 0.902096 |
|
||
| 6 1 | 1 1 | 1 | | 0.215572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.229893 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.071977 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.105324 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.098947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.187888
|
||
|
||
Printed all double excitations greater than 0.068542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.3342 %
|
||
|
||
Double Excitation Contribution : 56.6658 %
|
||
|
||
||T1||/||T2|| : 0.8745
|
||
|
||
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 | 7 | | -0.342539 |
|
||
| 6 1 | 1 1 | 1 | | 0.535559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524250 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.179750 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.449683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.131657
|
||
|
||
Printed all double excitations greater than 0.150553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.2946326964 8.0173635017
|
||
2 0.8196807536 22.3046479160
|
||
3 0.8610738844 23.4310123017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.973692125755335
|
||
@@ 6 2 -108.448644068511186
|
||
@@ 6 3 -108.407250937718970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2307 % / 0.9895 %
|
||
|
||
||T1||/||T2|| : 8.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033350 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054957 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.029714 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.023476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2410 % / 2.0984 %
|
||
|
||
||T1||/||T2|| : 6.4610
|
||
|
||
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 | 7 | | 0.948781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.088672 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.065978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.197647
|
||
|
||
|
||
Printed all double excitations greater than 0.030591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9327 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9015 % / 62.1658 %
|
||
|
||
||T1||/||T2|| : 0.6071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | -0.119210 |
|
||
| 5 2 | 1 1 | 7 | | -0.132081 |
|
||
| 6 1 | 1 1 | 1 | | 0.472280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.446880 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.319504 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.606436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.103793
|
||
|
||
|
||
Printed all double excitations greater than 0.170959
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
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 0.3469718234 9.4415835965
|
||
2 0.8549590905 23.2646202962
|
||
3 0.9099880879 24.7620354864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.921352998723762
|
||
@@ 7 2 -108.413365731592094
|
||
@@ 7 3 -108.358336734220742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1705 %
|
||
|
||
Double Excitation Contribution : 5.8295 %
|
||
|
||
||T1||/||T2|| : 4.0192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.962521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055352 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.094654 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.152939 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.194083
|
||
|
||
Printed all double excitations greater than 0.048289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2551 %
|
||
|
||
Double Excitation Contribution : 11.7449 %
|
||
|
||
||T1||/||T2|| : 2.7412
|
||
|
||
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 | 8 | | 0.902096 |
|
||
| 7 1 | 1 1 | 1 | | 0.215572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.229893 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.071977 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.098947 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.105324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.187888
|
||
|
||
Printed all double excitations greater than 0.068542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.3342 %
|
||
|
||
Double Excitation Contribution : 56.6658 %
|
||
|
||
||T1||/||T2|| : 0.8745
|
||
|
||
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 | 8 | | -0.342539 |
|
||
| 7 1 | 1 1 | 1 | | 0.535559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.179750 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524250 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.449683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.131657
|
||
|
||
Printed all double excitations greater than 0.150553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
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 0.2946326964 8.0173635017
|
||
2 0.8196807536 22.3046479160
|
||
3 0.8610738844 23.4310123017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.973692125755335
|
||
@@ 7 2 -108.448644068511186
|
||
@@ 7 3 -108.407250937718970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2307 % / 0.9895 %
|
||
|
||
||T1||/||T2|| : 8.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.029714 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054957 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033350 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.023476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198776
|
||
|
||
|
||
Printed all double excitations greater than 0.022092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2410 % / 2.0984 %
|
||
|
||
||T1||/||T2|| : 6.4610
|
||
|
||
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 | 8 | | 0.948781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.088672 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.065978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.197647
|
||
|
||
|
||
Printed all double excitations greater than 0.030591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9327 %
|
||
|
||
Double Excitation Contribution (+/-): 10.9015 % / 62.1658 %
|
||
|
||
||T1||/||T2|| : 0.6071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | -0.119210 |
|
||
| 5 3 | 1 1 | 8 | | -0.132081 |
|
||
| 7 1 | 1 1 | 1 | | 0.472280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.319504 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.446880 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.606436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.103793
|
||
|
||
|
||
Printed all double excitations greater than 0.170959
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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 0.3719685984 10.1217804449
|
||
2 0.3882500523 10.5648213439
|
||
3 1.0328647211 28.1056787631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.896356223728873
|
||
@@ 8 2 -108.880074769777707
|
||
@@ 8 3 -108.235460101011611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9463 %
|
||
|
||
Double Excitation Contribution : 2.0537 %
|
||
|
||
||T1||/||T2|| : 6.9060
|
||
|
||
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 | 6 | | 0.694296 |
|
||
| 7 2 | 1 1 | 3 | | -0.694295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006841 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006840 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007683 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007682 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011467 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.011073 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011467 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.011073 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012366 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.007786 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.020826 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015932 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.017160 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021655 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013826 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015817 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005994 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014406 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006844 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006844 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015817 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005994 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012366 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.007786 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.017160 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021655 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.020826 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015932 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013826 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014406 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.010403 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007525 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.010403 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007525 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007629 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009426 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011111 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021666 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006845 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013535 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021666 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.009992 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006213 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008058 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013535 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006892 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009141 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006656 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005799 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011887 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011887 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009141 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022299 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022299 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006656 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010350 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005799 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007629 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009426 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011111 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006845 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013535 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013535 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021666 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021666 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.009992 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006213 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008058 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006892 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009141 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006656 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005799 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011887 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011887 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009141 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022299 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006656 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005799 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022299 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010350 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.009330 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.006651 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007266 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020568 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007786 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013826 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015801 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011126 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.007011 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007361 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012366 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.018378 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.005879 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006540 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019158 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.012655 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012366 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.009330 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007786 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013826 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.005879 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.012655 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006540 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.018378 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.006651 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007266 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015802 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.007011 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007361 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020568 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019158 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.197936
|
||
|
||
Printed all double excitations greater than 0.005732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7152 %
|
||
|
||
Double Excitation Contribution : 3.2848 %
|
||
|
||
||T1||/||T2|| : 5.4262
|
||
|
||
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 | 6 | | 0.690833 |
|
||
| 7 2 | 1 1 | 3 | | 0.690823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.062017 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.045657 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.062016 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.045657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196688
|
||
|
||
Printed all double excitations greater than 0.036248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0240 %
|
||
|
||
Double Excitation Contribution : 99.9760 %
|
||
|
||
||T1||/||T2|| : 0.0155
|
||
|
||
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 | 6 | | 0.010917 |
|
||
| 7 2 | 1 1 | 3 | | -0.010916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.684260 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.684256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.003098
|
||
|
||
Printed all double excitations greater than 0.199976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
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 0.3276416171 8.9155819265
|
||
2 0.3617834304 9.8446279263
|
||
3 0.8522901400 23.1919944585
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.940683205006934
|
||
@@ 8 2 -108.906541391688251
|
||
@@ 8 3 -108.416034682100417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0831 % / 0.4450 %
|
||
|
||
||T1||/||T2|| : 13.7242
|
||
|
||
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 | 6 | | 0.697944 |
|
||
| 7 2 | 1 1 | 3 | | 0.697942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003728 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003728 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002926 |
|
||
| 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002926 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004115 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004115 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.006026 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005744 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.006026 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005745 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003173 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006808 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006920 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010483 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008774 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004440 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007597 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003282 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003282 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004440 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003173 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.005465 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010482 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003680 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008774 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006808 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006920 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007597 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005424 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003902 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005423 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003902 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003895 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004588 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005703 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011121 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003064 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004440 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003276 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003078 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003713 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003892 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005223 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003080 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003719 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004013 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006708 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002918 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003284 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003192 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006179 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003492 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004159 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.002958 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002987 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005913 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004489 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003648 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.005630 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004165 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004290 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.013283 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003293 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004155 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010857 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003157 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004901 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003817 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003895 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004588 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005703 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003064 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003078 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003276 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006708 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003713 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003892 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011121 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005223 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003080 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003719 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004013 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002917 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004440 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003284 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002987 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003192 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006179 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004489 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003156 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003817 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005913 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.013282 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003293 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004155 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003648 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.005630 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004165 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010857 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003492 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.002958 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004159 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004290 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004901 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.004397 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003068 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003902 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010081 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004103 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003053 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003852 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006847 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005447 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008022 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005556 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003741 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003680 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004766 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006386 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006304 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003292 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006448 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005664 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004103 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004766 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006386 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.004398 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003053 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003852 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006847 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.005466 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003680 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005664 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003292 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006303 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003069 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003902 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005447 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008022 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003741 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003680 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010081 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006448 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.199471
|
||
|
||
|
||
Printed all double excitations greater than 0.002907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1049 % / 0.8126 %
|
||
|
||
||T1||/||T2|| : 10.3920
|
||
|
||
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 | 6 | | -0.698149 |
|
||
| 7 2 | 1 1 | 3 | | 0.698150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.031264 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.023093 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.031264 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.023093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199080
|
||
|
||
|
||
Printed all double excitations greater than 0.019157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3536 % / 98.2007 %
|
||
|
||
||T1||/||T2|| : 0.1211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.067077 |
|
||
| 8 1 | 1 2 | 2 | | 0.099574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690036 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.024047
|
||
|
||
|
||
Printed all double excitations greater than 0.198549
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2683248221221959
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2824197697003115
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2810569176523927
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2815277338653885
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2815567972615867
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2815623756114860
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2815666362063070
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2815679383857344
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2815682442782190
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2815682604158809
|
||
Iter. 10: Coupled cluster CC3 energy : -109.2815682651271203
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.281568265127
|
||
Final 2-norm of the CC vector function: 1.33607870D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
|
||
Total RSTAR energy: -109.2683248221
|
||
|
||
Total CC3 energy: -109.2815682651
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1001
|
||
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= 0.903264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6509969684 17.7145286256
|
||
2 0.7228000246 19.6683891773
|
||
3 0.8246159389 22.4389411387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.630571296767272
|
||
@@ 1 2 -108.558768240491361
|
||
@@ 1 3 -108.456952326240440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6456 %
|
||
|
||
Double Excitation Contribution : 99.3544 %
|
||
|
||
||T1||/||T2|| : 0.0806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.022609 |
|
||
| 2 2 | 1 1 | 11 | | 0.045836 |
|
||
| 2 2 | 2 1 | 12 | | -0.019423 |
|
||
| 3 3 | 1 1 | 13 | | 0.045835 |
|
||
| 3 3 | 2 1 | 14 | | -0.019423 |
|
||
| 5 5 | 1 1 | 15 | | -0.030721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371717 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371715 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.016070
|
||
|
||
Printed all double excitations greater than 0.199353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2527 %
|
||
|
||
Double Excitation Contribution : 98.7473 %
|
||
|
||
||T1||/||T2|| : 0.1126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.059838 |
|
||
| 5 5 | 1 1 | 15 | | -0.089157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.220990 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.220986 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.636740 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.636730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.022385
|
||
|
||
Printed all double excitations greater than 0.198743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7001 %
|
||
|
||
Double Excitation Contribution : 98.2999 %
|
||
|
||
||T1||/||T2|| : 0.1315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.049527 |
|
||
| 3 3 | 1 1 | 13 | | 0.049609 |
|
||
| 5 5 | 1 1 | 15 | | -0.104470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.267245 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.289185 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.267520 |
|
||
| 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.541468 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.259034 |
|
||
| 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.541516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9466
|
||
|
||
Printed all single excitations greater than 0.026078
|
||
|
||
Printed all double excitations greater than 0.198293
|
||
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= 0.824616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.652865 17.765369
|
||
2 0.697348 18.975809
|
||
3 0.725401 19.739160
|
||
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= 0.725401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655100 17.826171
|
||
2 0.700628 19.065064
|
||
3 0.728449 19.822103
|
||
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= 0.728449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655037 17.824458
|
||
2 0.700531 19.062417
|
||
3 0.728359 19.819654
|
||
|
||
Converged root to diff. 0.000090 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.553209346009595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6607 %
|
||
|
||
Double Excitation Contribution : 99.3393 %
|
||
|
||
||T1||/||T2|| : 0.0816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.022495 |
|
||
| 2 2 | 1 1 | 11 | | 0.046293 |
|
||
| 2 2 | 2 1 | 12 | | -0.019549 |
|
||
| 3 3 | 1 1 | 13 | | 0.046292 |
|
||
| 3 3 | 2 1 | 14 | | -0.019549 |
|
||
| 5 5 | 1 1 | 15 | | -0.031638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371681 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371679 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.016257
|
||
|
||
Printed all double excitations greater than 0.199338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3616 %
|
||
|
||
Double Excitation Contribution : 99.6384 %
|
||
|
||
||T1||/||T2|| : 0.0602
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.053944 |
|
||
| 5 5 | 4 1 | 18 | | 0.024242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.224976 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.224976 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.642398 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.642399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.012027
|
||
|
||
Printed all double excitations greater than 0.199638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3670 %
|
||
|
||
Double Excitation Contribution : 98.6330 %
|
||
|
||
||T1||/||T2|| : 0.1177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | 0.061964 |
|
||
| 5 5 | 1 1 | 15 | | -0.093618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.226303 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.226302 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.635438 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.635438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.023384
|
||
|
||
Printed all double excitations greater than 0.198628
|
||
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= 0.700531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655641 17.840894
|
||
2 0.701411 19.086371
|
||
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= 0.701411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655623 17.840411
|
||
2 0.701384 19.085631
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.580184213069273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6632 %
|
||
|
||
Double Excitation Contribution : 99.3368 %
|
||
|
||
||T1||/||T2|| : 0.0817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.022525 |
|
||
| 2 2 | 1 1 | 11 | | 0.046371 |
|
||
| 2 2 | 2 1 | 12 | | -0.019568 |
|
||
| 3 3 | 1 1 | 13 | | 0.046371 |
|
||
| 3 3 | 2 1 | 14 | | -0.019568 |
|
||
| 5 5 | 1 1 | 15 | | -0.031739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371692 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371691 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.016287
|
||
|
||
Printed all double excitations greater than 0.199336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3629 %
|
||
|
||
Double Excitation Contribution : 99.6371 %
|
||
|
||
||T1||/||T2|| : 0.0604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.054012 |
|
||
| 5 5 | 4 1 | 18 | | 0.024327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.225651 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.225651 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.642189 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.642190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.012048
|
||
|
||
Printed all double excitations greater than 0.199637
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.655623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656591 17.866760
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656572 17.866242
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.624995920367596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6671 %
|
||
|
||
Double Excitation Contribution : 99.3329 %
|
||
|
||
||T1||/||T2|| : 0.0819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.022479 |
|
||
| 2 2 | 1 1 | 11 | | 0.046479 |
|
||
| 2 2 | 2 1 | 12 | | -0.019596 |
|
||
| 3 3 | 1 1 | 13 | | 0.046479 |
|
||
| 3 3 | 2 1 | 14 | | -0.019596 |
|
||
| 5 5 | 1 1 | 15 | | -0.032007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.371660 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.371660 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.785409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.016335
|
||
|
||
Printed all double excitations greater than 0.199332
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
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= 0.969939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6536042032 17.7854750938
|
||
2 0.8301475515 22.5894639754
|
||
3 0.8723734413 23.7384888845
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.627964061954856
|
||
@@ 1 2 -108.451420713606140
|
||
@@ 1 3 -108.409194823874813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0565 % / 99.6861 %
|
||
|
||
||T1||/||T2|| : 0.0508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.034234 |
|
||
| 2 2 | 2 1 | 12 | | -0.010481 |
|
||
| 3 3 | 1 1 | 13 | | -0.034236 |
|
||
| 3 3 | 2 1 | 14 | | 0.010480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.010147
|
||
|
||
|
||
Printed all double excitations greater than 0.199742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.9642 %
|
||
|
||
Double Excitation Contribution (+/-): 84.6331 % / 3.4028 %
|
||
|
||
||T1||/||T2|| : 0.3686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.209940 |
|
||
| 3 3 | 1 1 | 13 | | -0.209927 |
|
||
| 5 5 | 1 1 | 15 | | -0.132894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.901489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.069179
|
||
|
||
|
||
Printed all double excitations greater than 0.187655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4754 % / 2.6647 %
|
||
|
||
||T1||/||T2|| : 5.5539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.265397 |
|
||
| 1 1 | 2 2 | 7 | | 0.331538 |
|
||
| 5 5 | 1 1 | 15 | | 0.870409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060847 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060847 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.048834 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.072107 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.072108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.196835
|
||
|
||
|
||
Printed all double excitations greater than 0.035441
|
||
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= 0.872373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655890 17.847672
|
||
2 0.833054 22.668562
|
||
3 0.872589 23.744361
|
||
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= 0.872589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.655885 17.847538
|
||
2 0.833049 22.668422
|
||
3 0.872589 23.744363
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.408978939780482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0565 % / 99.6830 %
|
||
|
||
||T1||/||T2|| : 0.0511
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.034458 |
|
||
| 2 2 | 2 1 | 12 | | -0.010477 |
|
||
| 3 3 | 1 1 | 13 | | -0.034458 |
|
||
| 3 3 | 2 1 | 14 | | 0.010477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.010208
|
||
|
||
|
||
Printed all double excitations greater than 0.199739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.9188 %
|
||
|
||
Double Excitation Contribution (+/-): 83.7011 % / 3.3801 %
|
||
|
||
||T1||/||T2|| : 0.3852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.217528 |
|
||
| 3 3 | 1 1 | 13 | | -0.217514 |
|
||
| 5 5 | 1 1 | 15 | | -0.141322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.896460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
|
||
Printed all single excitations greater than 0.071885
|
||
|
||
|
||
Printed all double excitations greater than 0.186635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5029 % / 2.6241 %
|
||
|
||
||T1||/||T2|| : 5.5660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.265290 |
|
||
| 1 1 | 2 2 | 7 | | 0.331396 |
|
||
| 5 5 | 1 1 | 15 | | 0.870832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060185 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060185 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.051420 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.071357 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.071357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.196848
|
||
|
||
|
||
Printed all double excitations greater than 0.035366
|
||
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= 0.833049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656774 17.871729
|
||
2 0.834167 22.698829
|
||
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= 0.834167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656749 17.871054
|
||
2 0.834140 22.698107
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.447428141088253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0565 % / 99.6810 %
|
||
|
||
||T1||/||T2|| : 0.0513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.034602 |
|
||
| 2 2 | 2 1 | 12 | | -0.010482 |
|
||
| 3 3 | 1 1 | 13 | | -0.034602 |
|
||
| 3 3 | 2 1 | 14 | | 0.010482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.010247
|
||
|
||
|
||
Printed all double excitations greater than 0.199737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.3021 %
|
||
|
||
Double Excitation Contribution (+/-): 83.3276 % / 3.3703 %
|
||
|
||
||T1||/||T2|| : 0.3917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.220421 |
|
||
| 3 3 | 1 1 | 13 | | -0.220409 |
|
||
| 5 5 | 1 1 | 15 | | -0.144721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.894432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9582
|
||
|
||
|
||
Printed all single excitations greater than 0.072944
|
||
|
||
|
||
Printed all double excitations greater than 0.186223
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660491 17.972866
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660416 17.970827
|
||
|
||
Converged root to diff. 0.000075 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.621152515644638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0564 % / 99.6749 %
|
||
|
||
||T1||/||T2|| : 0.0519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | 0.035039 |
|
||
| 2 2 | 2 1 | 12 | | -0.010491 |
|
||
| 3 3 | 1 1 | 13 | | -0.035039 |
|
||
| 3 3 | 2 1 | 14 | | 0.010491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | (-) 954 | 0.975122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.010367
|
||
|
||
|
||
Printed all double excitations greater than 0.199731
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.867440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4994128523 13.5897150034
|
||
2 0.7139206545 19.4267692239
|
||
3 0.7777736409 21.1642973717
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.782155412823442
|
||
@@ 2 2 -108.567647610669354
|
||
@@ 2 3 -108.503794624197880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.8208 %
|
||
|
||
Double Excitation Contribution : 26.1792 %
|
||
|
||
||T1||/||T2|| : 1.6792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.851098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.380446 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.195956 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.196173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.171838
|
||
|
||
Printed all double excitations greater than 0.102331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8666 %
|
||
|
||
Double Excitation Contribution : 84.1334 %
|
||
|
||
||T1||/||T2|| : 0.4343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.390169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.494921 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.244617 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.079666
|
||
|
||
Printed all double excitations greater than 0.183449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5405 %
|
||
|
||
Double Excitation Contribution : 98.4595 %
|
||
|
||
||T1||/||T2|| : 0.1251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.029472 |
|
||
| 2 1 | 1 2 | 3 | | -0.050935 |
|
||
| 6 5 | 1 1 | 11 | | 0.105482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.450002 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.229990 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.820254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.024823
|
||
|
||
Printed all double excitations greater than 0.198454
|
||
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= 0.777774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499923 13.603600
|
||
2 0.716735 19.503345
|
||
3 0.780528 21.239238
|
||
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= 0.780528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499908 13.603180
|
||
2 0.716664 19.501424
|
||
3 0.780446 21.237017
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.501122227230127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.2503 %
|
||
|
||
Double Excitation Contribution : 25.7497 %
|
||
|
||
||T1||/||T2|| : 1.6981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.853609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.377010 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.194183 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.194016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.172337
|
||
|
||
Printed all double excitations greater than 0.101488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5330 %
|
||
|
||
Double Excitation Contribution : 84.4670 %
|
||
|
||
||T1||/||T2|| : 0.4288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.385813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.498825 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243584 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.078824
|
||
|
||
Printed all double excitations greater than 0.183812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5508 %
|
||
|
||
Double Excitation Contribution : 98.4492 %
|
||
|
||
||T1||/||T2|| : 0.1255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 6 | | -0.030211 |
|
||
| 2 1 | 1 2 | 3 | | -0.051774 |
|
||
| 6 5 | 1 1 | 11 | | 0.105303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.450437 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.229237 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | -0.820001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.024906
|
||
|
||
Printed all double excitations greater than 0.198443
|
||
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= 0.716664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500253 13.612572
|
||
2 0.718561 19.553040
|
||
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= 0.718561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500242 13.612290
|
||
2 0.718508 19.551585
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.563060732558810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.5321 %
|
||
|
||
Double Excitation Contribution : 25.4679 %
|
||
|
||
||T1||/||T2|| : 1.7107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.855251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.374751 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.193049 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.192518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.172664
|
||
|
||
Printed all double excitations greater than 0.100931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3113 %
|
||
|
||
Double Excitation Contribution : 84.6887 %
|
||
|
||
||T1||/||T2|| : 0.4252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.382893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.501161 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.243178 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.695166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.078259
|
||
|
||
Printed all double excitations greater than 0.184053
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501322 13.641677
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.501322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501318 13.641547
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.780250639475057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.3989 %
|
||
|
||
Double Excitation Contribution : 24.6011 %
|
||
|
||
||T1||/||T2|| : 1.7507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.860284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.367646 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.189589 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.187914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.173665
|
||
|
||
Printed all double excitations greater than 0.099199
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 0.793663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4192413723 11.4081380578
|
||
2 0.6340009024 17.2520421447
|
||
3 0.6923270544 18.8391774774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.862326892846468
|
||
@@ 2 2 -108.647567362724303
|
||
@@ 2 3 -108.589241210683639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2884 % / 2.7622 %
|
||
|
||
||T1||/||T2|| : 5.6374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051125 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041420 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.110430 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.062864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196926
|
||
|
||
|
||
Printed all double excitations greater than 0.034932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7102 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3342 % / 76.9557 %
|
||
|
||
||T1||/||T2|| : 0.1319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.030361 |
|
||
| 2 1 | 1 2 | 3 | | 0.096358 |
|
||
| 2 1 | 2 2 | 4 | | -0.036936 |
|
||
| 4 3 | 1 1 | 10 | | 0.030361 |
|
||
| 6 5 | 1 1 | 11 | | 0.063758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.586154 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.450769 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.604551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.026155
|
||
|
||
|
||
Printed all double excitations greater than 0.198282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7372 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6980 % / 57.5648 %
|
||
|
||
||T1||/||T2|| : 0.2688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.255761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.584128 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.527123 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.517748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.051912
|
||
|
||
|
||
Printed all double excitations greater than 0.193145
|
||
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= 0.692327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419409 11.412687
|
||
2 0.637082 17.335894
|
||
3 0.695963 18.938124
|
||
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= 0.695963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419413 11.412796
|
||
2 0.636975 17.332970
|
||
3 0.695837 18.934700
|
||
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= 0.695837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419412 11.412792
|
||
2 0.636979 17.333069
|
||
3 0.695842 18.934818
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.585726480578174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2860 % / 2.7188 %
|
||
|
||
||T1||/||T2|| : 5.6816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050793 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041170 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.109275 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.062073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196972
|
||
|
||
|
||
Printed all double excitations greater than 0.034668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7327 %
|
||
|
||
Double Excitation Contribution (+/-): 21.0367 % / 77.2306 %
|
||
|
||
||T1||/||T2|| : 0.1328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.030467 |
|
||
| 2 1 | 1 2 | 3 | | 0.097351 |
|
||
| 2 1 | 2 2 | 4 | | -0.036961 |
|
||
| 4 3 | 1 1 | 10 | | 0.030467 |
|
||
| 6 5 | 1 1 | 11 | | 0.063839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.585745 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.447540 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.607716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.026326
|
||
|
||
|
||
Printed all double excitations greater than 0.198260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5456 %
|
||
|
||
Double Excitation Contribution (+/-): 35.9230 % / 57.5315 %
|
||
|
||
||T1||/||T2|| : 0.2647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.252068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.585845 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.529639 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.514769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.051169
|
||
|
||
|
||
Printed all double excitations greater than 0.193344
|
||
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= 0.636979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419499 11.415143
|
||
2 0.638675 17.379225
|
||
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= 0.638675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419502 11.415221
|
||
2 0.638628 17.377941
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.642940646861732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2848 % / 2.6960 %
|
||
|
||
||T1||/||T2|| : 5.7050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050636 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.041059 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.108662 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.061640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
|
||
Printed all double excitations greater than 0.034530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7457 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8824 % / 77.3719 %
|
||
|
||
||T1||/||T2|| : 0.1333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 1 | 7 | | 0.030522 |
|
||
| 2 1 | 1 2 | 3 | | 0.097942 |
|
||
| 2 1 | 2 2 | 4 | | -0.036998 |
|
||
| 4 3 | 1 1 | 10 | | 0.030522 |
|
||
| 6 5 | 1 1 | 11 | | 0.063828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.585739 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445855 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.609251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.026425
|
||
|
||
|
||
Printed all double excitations greater than 0.198247
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419844 11.424548
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419845 11.424561
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.861723377170762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 2.6192 %
|
||
|
||
||T1||/||T2|| : 5.7868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.975861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.050027 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.040620 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.106593 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.060189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197079
|
||
|
||
|
||
Printed all double excitations greater than 0.034057
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.867440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4994128523 13.5897150034
|
||
2 0.7139206545 19.4267692239
|
||
3 0.7777736409 21.1642973717
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.782155412823442
|
||
@@ 3 2 -108.567647610669354
|
||
@@ 3 3 -108.503794624197880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.8208 %
|
||
|
||
Double Excitation Contribution : 26.1792 %
|
||
|
||
||T1||/||T2|| : 1.6792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.851098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.195956 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.380446 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.196173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.171838
|
||
|
||
Printed all double excitations greater than 0.102331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.8666 %
|
||
|
||
Double Excitation Contribution : 84.1334 %
|
||
|
||
||T1||/||T2|| : 0.4343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.390169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.494921 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695689 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.244617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.079666
|
||
|
||
Printed all double excitations greater than 0.183449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5405 %
|
||
|
||
Double Excitation Contribution : 98.4595 %
|
||
|
||
||T1||/||T2|| : 0.1251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.029472 |
|
||
| 3 1 | 1 2 | 3 | | -0.050935 |
|
||
| 7 5 | 1 1 | 11 | | 0.105482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.229990 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.450002 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.820254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.024823
|
||
|
||
Printed all double excitations greater than 0.198454
|
||
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= 0.777774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499923 13.603600
|
||
2 0.716735 19.503345
|
||
3 0.780528 21.239238
|
||
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= 0.780528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.499908 13.603180
|
||
2 0.716664 19.501424
|
||
3 0.780446 21.237017
|
||
|
||
Converged root to diff. 0.000082 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.501122227230127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.2503 %
|
||
|
||
Double Excitation Contribution : 25.7497 %
|
||
|
||
||T1||/||T2|| : 1.6981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.853609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.194183 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.377010 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.194016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.172337
|
||
|
||
Printed all double excitations greater than 0.101488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.5330 %
|
||
|
||
Double Excitation Contribution : 84.4670 %
|
||
|
||
||T1||/||T2|| : 0.4288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.385813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.498825 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695330 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.243584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.078824
|
||
|
||
Printed all double excitations greater than 0.183812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5508 %
|
||
|
||
Double Excitation Contribution : 98.4492 %
|
||
|
||
||T1||/||T2|| : 0.1255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 7 | | -0.030211 |
|
||
| 3 1 | 1 2 | 3 | | -0.051774 |
|
||
| 7 5 | 1 1 | 11 | | 0.105303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.229237 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.450437 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.820001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.024906
|
||
|
||
Printed all double excitations greater than 0.198443
|
||
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= 0.716664
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500253 13.612572
|
||
2 0.718561 19.553040
|
||
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= 0.718561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500242 13.612290
|
||
2 0.718508 19.551585
|
||
|
||
Converged root to diff. 0.000053 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.563060732558810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.5321 %
|
||
|
||
Double Excitation Contribution : 25.4679 %
|
||
|
||
||T1||/||T2|| : 1.7107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.855251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.193049 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.374751 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.192518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.172664
|
||
|
||
Printed all double excitations greater than 0.100931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3113 %
|
||
|
||
Double Excitation Contribution : 84.6887 %
|
||
|
||
||T1||/||T2|| : 0.4252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.382893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.501161 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.695166 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.243178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.078259
|
||
|
||
Printed all double excitations greater than 0.184053
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501322 13.641677
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.501322
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501318 13.641547
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.780250639475057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.3989 %
|
||
|
||
Double Excitation Contribution : 24.6011 %
|
||
|
||
||T1||/||T2|| : 1.7507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.860284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.189589 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.367646 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.187914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.173665
|
||
|
||
Printed all double excitations greater than 0.099199
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
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= 0.793663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4192413723 11.4081380578
|
||
2 0.6340009024 17.2520421447
|
||
3 0.6923270544 18.8391774774
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.862326892846482
|
||
@@ 3 2 -108.647567362724303
|
||
@@ 3 3 -108.589241210683653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2884 % / 2.7622 %
|
||
|
||
||T1||/||T2|| : 5.6374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.110430 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051125 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041420 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.062864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196926
|
||
|
||
|
||
Printed all double excitations greater than 0.034932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7102 %
|
||
|
||
Double Excitation Contribution (+/-): 21.3342 % / 76.9557 %
|
||
|
||
||T1||/||T2|| : 0.1319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.030361 |
|
||
| 3 1 | 1 2 | 3 | | 0.096358 |
|
||
| 3 1 | 2 2 | 4 | | -0.036936 |
|
||
| 4 2 | 1 1 | 5 | | 0.030361 |
|
||
| 7 5 | 1 1 | 11 | | 0.063758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.586154 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.450769 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.604551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.026155
|
||
|
||
|
||
Printed all double excitations greater than 0.198282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7372 %
|
||
|
||
Double Excitation Contribution (+/-): 35.6980 % / 57.5648 %
|
||
|
||
||T1||/||T2|| : 0.2688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.255761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.527123 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.584128 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.517748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.051912
|
||
|
||
|
||
Printed all double excitations greater than 0.193145
|
||
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= 0.692327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419409 11.412687
|
||
2 0.637082 17.335894
|
||
3 0.695963 18.938124
|
||
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= 0.695963
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419413 11.412796
|
||
2 0.636975 17.332970
|
||
3 0.695837 18.934700
|
||
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= 0.695837
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419412 11.412792
|
||
2 0.636979 17.333069
|
||
3 0.695842 18.934818
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.585726480578174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2860 % / 2.7188 %
|
||
|
||
||T1||/||T2|| : 5.6816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.109275 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050793 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041170 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.062073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.196972
|
||
|
||
|
||
Printed all double excitations greater than 0.034668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7327 %
|
||
|
||
Double Excitation Contribution (+/-): 21.0367 % / 77.2306 %
|
||
|
||
||T1||/||T2|| : 0.1328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.030467 |
|
||
| 3 1 | 1 2 | 3 | | 0.097351 |
|
||
| 3 1 | 2 2 | 4 | | -0.036961 |
|
||
| 4 2 | 1 1 | 5 | | 0.030467 |
|
||
| 7 5 | 1 1 | 11 | | 0.063839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.585745 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.447540 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.607716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.026326
|
||
|
||
|
||
Printed all double excitations greater than 0.198260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.5456 %
|
||
|
||
Double Excitation Contribution (+/-): 35.9230 % / 57.5315 %
|
||
|
||
||T1||/||T2|| : 0.2647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.252068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.529639 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.585845 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.514769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.051169
|
||
|
||
|
||
Printed all double excitations greater than 0.193344
|
||
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= 0.636979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419499 11.415143
|
||
2 0.638675 17.379225
|
||
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= 0.638675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419502 11.415221
|
||
2 0.638628 17.377941
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.642940646861732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2848 % / 2.6960 %
|
||
|
||
||T1||/||T2|| : 5.7050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.108662 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050636 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.041059 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.061640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
|
||
Printed all double excitations greater than 0.034530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.7457 %
|
||
|
||
Double Excitation Contribution (+/-): 20.8824 % / 77.3719 %
|
||
|
||
||T1||/||T2|| : 0.1333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 1 | 8 | | -0.030522 |
|
||
| 3 1 | 1 2 | 3 | | 0.097942 |
|
||
| 3 1 | 2 2 | 4 | | -0.036998 |
|
||
| 4 2 | 1 1 | 5 | | 0.030522 |
|
||
| 7 5 | 1 1 | 11 | | 0.063828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.585739 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445855 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.609251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.026425
|
||
|
||
|
||
Printed all double excitations greater than 0.198247
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419502
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419844 11.424548
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.419844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419845 11.424561
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.861723377170762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2805 % / 2.6192 %
|
||
|
||
||T1||/||T2|| : 5.7868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.975861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.106593 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.050027 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.040620 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.060189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.197079
|
||
|
||
|
||
Printed all double excitations greater than 0.034057
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
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= 0.878398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6954558069 18.9243151619
|
||
2 0.7306955558 19.8832375086
|
||
3 0.8007277836 21.7889113678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.586112458251932
|
||
@@ 4 2 -108.550872709354408
|
||
@@ 4 3 -108.480840481502796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1829 %
|
||
|
||
Double Excitation Contribution : 99.8171 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.038486 |
|
||
| 8 5 | 1 1 | 7 | | -0.017011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.316888 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.925128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.008554
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490466 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490466 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490466 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0124 %
|
||
|
||
Double Excitation Contribution : 99.9876 %
|
||
|
||
||T1||/||T2|| : 0.0111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.003400 |
|
||
| 3 2 | 1 1 | 3 | | 0.003400 |
|
||
| 8 5 | 1 1 | 7 | | -0.009741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.521810 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.439012 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.439012 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.521810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.002226
|
||
|
||
Printed all double excitations greater than 0.199988
|
||
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= 0.800728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.698162 18.997949
|
||
2 0.732302 19.926947
|
||
3 0.802896 21.847922
|
||
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= 0.802896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.698089 18.995957
|
||
2 0.732258 19.925752
|
||
3 0.802838 21.846326
|
||
|
||
Converged root to diff. 0.000059 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.478730525254093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1850 %
|
||
|
||
Double Excitation Contribution : 99.8150 %
|
||
|
||
||T1||/||T2|| : 0.0431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.038637 |
|
||
| 8 5 | 1 1 | 7 | | -0.017229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.320354 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.924193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.008602
|
||
|
||
Printed all double excitations greater than 0.199815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490442 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490442 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490442 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0131 %
|
||
|
||
Double Excitation Contribution : 99.9869 %
|
||
|
||
||T1||/||T2|| : 0.0114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.004171 |
|
||
| 3 2 | 1 1 | 3 | | 0.004171 |
|
||
| 8 5 | 1 1 | 7 | | -0.009438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.519601 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.442764 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.442765 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.519600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.002289
|
||
|
||
Printed all double excitations greater than 0.199987
|
||
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= 0.732258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700410 19.059119
|
||
2 0.733659 19.963874
|
||
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= 0.733659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.700365 19.057897
|
||
2 0.733632 19.963132
|
||
|
||
Converged root to diff. 0.000027 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.547936634450465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1868 %
|
||
|
||
Double Excitation Contribution : 99.8132 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.038773 |
|
||
| 8 5 | 1 1 | 7 | | -0.017406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.323166 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.923430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.008643
|
||
|
||
Printed all double excitations greater than 0.199813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.490424 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.490424 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.490424 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.490424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.700365
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701417 19.086531
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.701384 19.085641
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.580183844764420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1875 %
|
||
|
||
Double Excitation Contribution : 99.8125 %
|
||
|
||
||T1||/||T2|| : 0.0433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.038819 |
|
||
| 8 5 | 1 1 | 7 | | -0.017485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | 0.324366 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.923092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.008659
|
||
|
||
Printed all double excitations greater than 0.199812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.783902
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6578494845 17.9009950741
|
||
2 0.6663041860 18.1310592071
|
||
3 0.7126767767 19.3929215870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.623718780662955
|
||
@@ 4 2 -108.615264079085378
|
||
@@ 4 3 -108.568891488474407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2647 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0565 % / 99.6788 %
|
||
|
||
||T1||/||T2|| : 0.0515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.034756 |
|
||
| 2 3 | 2 1 | 6 | | -0.010492 |
|
||
| 3 2 | 1 1 | 3 | | 0.034756 |
|
||
| 3 2 | 2 1 | 4 | | -0.010492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476323 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498908 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498908 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.010290
|
||
|
||
|
||
Printed all double excitations greater than 0.199735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5145 % / 99.4753 %
|
||
|
||
||T1||/||T2|| : 0.0101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.007116 |
|
||
| 3 2 | 1 1 | 3 | | 0.007116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.300628 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.002013
|
||
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8213 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2035 % / 98.9753 %
|
||
|
||
||T1||/||T2|| : 0.0910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.060446 |
|
||
| 2 3 | 2 1 | 6 | | -0.021274 |
|
||
| 3 2 | 1 1 | 3 | | -0.060446 |
|
||
| 3 2 | 2 1 | 4 | | 0.021274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.460243 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.492322 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.492322 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.460243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.018125
|
||
|
||
|
||
Printed all double excitations greater than 0.199177
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.712677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659352 17.941885
|
||
2 0.668759 18.197854
|
||
3 0.714384 19.439377
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.714384
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659317 17.940925
|
||
2 0.668702 18.196294
|
||
3 0.714344 19.438302
|
||
|
||
Converged root to diff. 0.000040 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.567223787343394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0564 % / 99.6770 %
|
||
|
||
||T1||/||T2|| : 0.0517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.034889 |
|
||
| 2 3 | 2 1 | 6 | | -0.010491 |
|
||
| 3 2 | 1 1 | 3 | | 0.034889 |
|
||
| 3 2 | 2 1 | 4 | | -0.010491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476291 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498880 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498880 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.010326
|
||
|
||
|
||
Printed all double excitations greater than 0.199733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5180 % / 99.4724 %
|
||
|
||
||T1||/||T2|| : 0.0098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.006920 |
|
||
| 3 2 | 1 1 | 3 | | 0.006920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.303886 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.001957
|
||
|
||
|
||
Printed all double excitations greater than 0.199990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2011 % / 98.9636 %
|
||
|
||
||T1||/||T2|| : 0.0918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.060989 |
|
||
| 2 3 | 2 1 | 6 | | -0.021377 |
|
||
| 3 2 | 1 1 | 3 | | -0.060989 |
|
||
| 3 2 | 2 1 | 4 | | 0.021377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.460239 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.493205 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.493205 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.460239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
|
||
Printed all single excitations greater than 0.018279
|
||
|
||
|
||
Printed all double excitations greater than 0.199163
|
||
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= 0.668702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660250 17.966322
|
||
2 0.670208 18.237275
|
||
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= 0.670208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660220 17.965496
|
||
2 0.670159 18.235941
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.611409760383793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0564 % / 99.6753 %
|
||
|
||
||T1||/||T2|| : 0.0519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.035008 |
|
||
| 2 3 | 2 1 | 6 | | -0.010494 |
|
||
| 3 2 | 1 1 | 3 | | 0.035008 |
|
||
| 3 2 | 2 1 | 4 | | -0.010494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476262 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498869 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498869 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.010359
|
||
|
||
|
||
Printed all double excitations greater than 0.199732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5202 % / 99.4705 %
|
||
|
||
||T1||/||T2|| : 0.0096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.006813 |
|
||
| 3 2 | 1 1 | 3 | | 0.006813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.305761 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.911118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.001927
|
||
|
||
|
||
Printed all double excitations greater than 0.199991
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660421 17.970960
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.660421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660417 17.970850
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.621151656316059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2683 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0564 % / 99.6753 %
|
||
|
||
||T1||/||T2|| : 0.0519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.035008 |
|
||
| 2 3 | 2 1 | 6 | | -0.010494 |
|
||
| 3 2 | 1 1 | 3 | | 0.035008 |
|
||
| 3 2 | 2 1 | 4 | | -0.010494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.476262 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498869 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498869 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.476262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
|
||
Printed all single excitations greater than 0.010359
|
||
|
||
|
||
Printed all double excitations greater than 0.199732
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
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= 0.814262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3789957264 10.3129983246
|
||
2 0.5777799709 15.7221927776
|
||
3 0.8094233806 22.0255305976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.902572538743101
|
||
@@ 5 2 -108.703788294205992
|
||
@@ 5 3 -108.472144884543880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3472 %
|
||
|
||
Double Excitation Contribution : 3.6528 %
|
||
|
||
||T1||/||T2|| : 5.1358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690057 |
|
||
| 7 3 | 1 1 | 16 | | 0.690057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039307 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039307 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074961 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049708 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074961 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8025 %
|
||
|
||
Double Excitation Contribution : 3.1975 %
|
||
|
||
||T1||/||T2|| : 5.5022
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.666737 |
|
||
| 7 3 | 1 1 | 16 | | 0.666737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057462 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053618 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057462 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5854 %
|
||
|
||
Double Excitation Contribution : 8.4146 %
|
||
|
||
||T1||/||T2|| : 3.2991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.943964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.084777 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064327 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104128 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104128 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.092539 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.059800 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.092539 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.059800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.191401
|
||
|
||
Printed all double excitations greater than 0.058016
|
||
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= 0.809423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.379032 10.313975
|
||
2 0.577875 15.724770
|
||
3 0.809434 22.025831
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.472133832277152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3472 %
|
||
|
||
Double Excitation Contribution : 3.6528 %
|
||
|
||
||T1||/||T2|| : 5.1358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690057 |
|
||
| 7 3 | 1 1 | 16 | | 0.690057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039307 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039307 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.074961 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049708 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.074961 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8026 %
|
||
|
||
Double Excitation Contribution : 3.1974 %
|
||
|
||
||T1||/||T2|| : 5.5023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.666730 |
|
||
| 7 3 | 1 1 | 16 | | 0.666730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.057454 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053619 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057454 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5888 %
|
||
|
||
Double Excitation Contribution : 8.4112 %
|
||
|
||
||T1||/||T2|| : 3.2998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.943979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.084759 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.064319 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.104102 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.104102 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.092506 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.059796 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.092506 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.059796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.191404
|
||
|
||
Printed all double excitations greater than 0.058004
|
||
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= 0.577875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380629 10.357441
|
||
2 0.582052 15.838451
|
||
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= 0.582052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.380604 10.356753
|
||
2 0.581989 15.836725
|
||
|
||
Converged root to diff. 0.000063 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.699579310527128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3921 %
|
||
|
||
Double Excitation Contribution : 3.6079 %
|
||
|
||
||T1||/||T2|| : 5.1688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690178 |
|
||
| 7 3 | 1 1 | 16 | | 0.690178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039255 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039255 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.073520 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049392 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073520 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196359
|
||
|
||
Printed all double excitations greater than 0.037989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8211 %
|
||
|
||
Double Excitation Contribution : 3.1789 %
|
||
|
||
||T1||/||T2|| : 5.5188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.666085 |
|
||
| 7 3 | 1 1 | 16 | | 0.666085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.056392 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053448 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.056392 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.196795
|
||
|
||
Printed all double excitations greater than 0.035659
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.380604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381764 10.388321
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381758 10.388158
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.899810476178772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4228 %
|
||
|
||
Double Excitation Contribution : 3.5772 %
|
||
|
||
||T1||/||T2|| : 5.1918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690262 |
|
||
| 7 3 | 1 1 | 16 | | 0.690262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.039211 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.039211 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.072537 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.049174 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072537 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.049174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196390
|
||
|
||
Printed all double excitations greater than 0.037827
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
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= 0.753305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2749912628 7.4828929068
|
||
2 0.3233528269 8.7988780092
|
||
3 0.7420350376 20.1918005044
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.006577002314756
|
||
@@ 5 2 -108.958215438189370
|
||
@@ 5 3 -108.539533227563027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.3885 %
|
||
|
||
||T1||/||T2|| : 13.8242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696368 |
|
||
| 7 3 | 1 1 | 16 | | 0.696368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003923 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003753 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003753 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003923 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006105 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005664 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006105 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005664 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003761 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003375 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002991 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003001 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005760 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008223 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004659 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010435 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008465 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006010 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003630 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003761 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003001 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004659 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003980 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008465 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009852 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010435 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003375 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002991 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005760 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008223 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011292 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003891 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005404 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003891 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006010 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003630 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005404 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003878 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004621 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005832 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003291 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003078 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007004 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007004 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011233 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003900 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011233 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005856 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003151 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003464 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003959 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003026 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003224 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004515 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003377 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003430 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006280 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002910 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004426 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005930 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004286 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011317 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003023 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003035 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013931 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003359 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004370 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011317 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008098 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005059 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003878 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004621 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005832 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011233 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003291 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004515 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007004 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003252 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003078 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011233 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003900 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005856 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003151 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003464 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003959 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007004 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003224 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003026 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003377 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002910 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003430 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006280 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011317 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003035 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013931 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004370 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004426 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005930 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003023 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004286 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011317 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008098 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005059 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003001 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003001 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003980 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009852 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 0.4589 %
|
||
|
||
||T1||/||T2|| : 13.4650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698441 |
|
||
| 7 3 | 1 1 | 16 | | -0.698441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003534 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004013 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004013 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003534 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005897 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005662 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005897 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005662 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004218 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012949 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003704 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.004019 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003337 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003258 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005539 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008142 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005229 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010047 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006493 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014564 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003505 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005659 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003683 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003728 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004218 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003258 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005229 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006832 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006493 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004162 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012949 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010047 |
|
||
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003035 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003704 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004019 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003337 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005539 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008142 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014564 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003505 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003035 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003761 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005242 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003761 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005659 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003683 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003728 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005242 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003968 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004681 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005758 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003170 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006803 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003248 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011415 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003943 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003851 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005475 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003294 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003770 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003990 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002987 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003046 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004614 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.002998 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006086 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003129 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004544 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004032 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006197 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004406 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003841 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005985 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003669 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014413 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003343 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004413 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003423 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004150 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004983 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003016 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003968 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004681 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005758 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003851 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003234 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004614 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006803 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003248 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003170 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011415 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003943 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005475 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003294 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003770 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003990 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003046 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002987 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005985 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.002998 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006086 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004544 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011106 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003423 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004150 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003016 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003669 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014413 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003343 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004413 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004032 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006197 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004406 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003129 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003841 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004983 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004857 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006611 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003049 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004007 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004514 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004355 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007068 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003568 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004857 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006611 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003049 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004007 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006832 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004514 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004162 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004355 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007068 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7696 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3341 % / 7.8963 %
|
||
|
||
||T1||/||T2|| : 3.3392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.939174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.175786 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.175786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.191593
|
||
|
||
|
||
Printed all double excitations greater than 0.057377
|
||
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= 0.742035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275021 7.483697
|
||
2 0.323404 8.800274
|
||
3 0.742070 20.192739
|
||
|
||
Converged root to diff. -0.000034 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.539498750996501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1321 % / 0.3885 %
|
||
|
||
||T1||/||T2|| : 13.8242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696368 |
|
||
| 7 3 | 1 1 | 16 | | 0.696368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003923 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003753 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003753 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003923 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006105 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005664 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006105 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005664 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003761 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002950 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003375 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002991 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003001 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005760 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008223 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004659 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010435 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008465 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006010 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003630 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003761 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003001 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004659 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.003980 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008465 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009852 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002950 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010435 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003375 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002991 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005760 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008223 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011292 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003891 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005404 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003891 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006010 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003630 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005404 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003878 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004621 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005832 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003291 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003078 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007004 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007004 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011233 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003900 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011233 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005855 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003151 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003464 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003959 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003026 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003224 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004515 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003377 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003430 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006280 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002910 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004426 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005930 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004286 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011317 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003023 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003035 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013930 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003359 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004370 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011317 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008098 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005059 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003878 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004621 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005832 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011233 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003291 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004515 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007004 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003252 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003078 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011233 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003900 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005855 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003151 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003464 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003959 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007004 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003224 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003026 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003377 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002910 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003430 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006280 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011317 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003035 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013930 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003359 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004370 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004426 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005930 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003023 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004286 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011317 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008098 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005059 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003001 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003001 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.003980 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009852 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199479
|
||
|
||
|
||
Printed all double excitations greater than 0.002886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 0.4589 %
|
||
|
||
||T1||/||T2|| : 13.4650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698441 |
|
||
| 7 3 | 1 1 | 16 | | -0.698441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003534 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004013 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004013 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003534 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005897 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005662 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005897 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005662 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004218 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012949 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003704 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.004019 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003337 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003258 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005539 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008142 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005229 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010047 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006493 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014564 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003505 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005659 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003683 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003728 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004218 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003258 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005229 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006832 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006493 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004162 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012949 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010047 |
|
||
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003035 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003704 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.004019 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003337 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005539 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008142 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014564 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003505 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003035 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003761 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005242 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003761 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005659 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003683 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003728 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005242 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003968 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004681 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005758 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003170 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006803 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003248 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011415 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003943 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003851 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005475 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003294 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003770 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003990 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002987 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003046 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004614 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.002998 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006086 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003129 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004544 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004032 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006197 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004406 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003841 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011106 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005985 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003669 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014413 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003343 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004413 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003423 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004150 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004983 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003016 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003968 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004681 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005758 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003851 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003234 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004614 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006803 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003248 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003170 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011415 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003943 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005475 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003294 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003770 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003990 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003046 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002987 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005985 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.002998 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006086 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004544 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011106 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003423 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004150 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003016 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003669 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014413 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003343 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004413 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.004032 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006197 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004406 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003129 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003841 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004983 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004857 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006611 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003049 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004007 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004514 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004355 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007068 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003568 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004857 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006611 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003049 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004007 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006832 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004514 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004162 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004355 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007068 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3337 % / 7.8905 %
|
||
|
||
||T1||/||T2|| : 3.3406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.939214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.175721 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.175721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.191599
|
||
|
||
|
||
Printed all double excitations greater than 0.057356
|
||
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= 0.323404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276080 7.512521
|
||
2 0.325112 8.846752
|
||
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= 0.325112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276077 7.512432
|
||
2 0.325107 8.846602
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.956461609188366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.3854 %
|
||
|
||
||T1||/||T2|| : 13.8734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696297 |
|
||
| 7 3 | 1 1 | 16 | | 0.696297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003944 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003759 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003759 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003944 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006110 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005667 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006110 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005667 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003744 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002913 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003345 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002980 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002992 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005736 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008195 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004583 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010333 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008355 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005992 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003483 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003621 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003744 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002992 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004583 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.004047 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008355 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009893 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002913 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010333 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003345 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002980 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005736 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008195 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011208 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003908 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005424 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003908 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005992 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003483 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003621 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005424 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003875 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004612 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005827 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003272 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003064 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006992 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003254 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006992 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011206 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003894 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011206 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005804 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003126 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003457 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003958 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003019 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003194 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004501 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003376 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003442 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006287 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003272 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002920 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004347 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005866 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004262 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011297 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003022 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.002933 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013786 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003344 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004341 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011297 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003272 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008085 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005057 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003875 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004612 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005827 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011206 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003272 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004501 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006992 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003254 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003064 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011206 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003894 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005804 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003126 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003457 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003958 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006992 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003194 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003019 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003376 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002920 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003442 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006287 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011297 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003272 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.002933 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013786 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003344 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004341 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004347 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005866 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003022 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004262 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011297 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003272 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008085 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005057 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002992 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002992 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004047 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009893 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0888 % / 0.4571 %
|
||
|
||
||T1||/||T2|| : 13.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.698386 |
|
||
| 7 3 | 1 1 | 16 | | -0.698386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003552 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.004022 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.004022 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.003552 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.005905 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005672 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.005905 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.005672 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004216 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013081 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003653 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003981 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003330 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.003249 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005521 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008117 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005158 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.009943 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.006658 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014498 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003496 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005637 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003684 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003721 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004216 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003249 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005158 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006708 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.006658 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004113 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013081 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.009943 |
|
||
| 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | 0.003022 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003653 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | 0.003981 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003330 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005521 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008117 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014498 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003496 |
|
||
| 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | -0.003022 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003776 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.005259 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.003776 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005637 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003684 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | 0.003721 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005259 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003967 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004674 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005756 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003217 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003160 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006790 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003252 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011387 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003939 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.003841 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005437 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003272 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003765 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003992 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.002981 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003028 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004603 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003283 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003016 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006096 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003128 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002963 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | 0.004543 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003949 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.006141 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004386 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003836 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011079 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005978 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003563 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014286 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003335 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004386 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003429 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004147 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.004978 |
|
||
| 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | -0.003010 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.003967 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004674 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.005756 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.003841 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003217 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.004603 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006790 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003252 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | -0.003160 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011387 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003939 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005437 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003272 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003765 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003992 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.003028 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.002981 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | -0.003283 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | -0.002963 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005978 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | -0.003016 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.006096 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | -0.004543 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011079 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003429 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004147 |
|
||
| 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | 0.003010 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003563 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.014286 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003335 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004386 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003949 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.006141 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004386 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003128 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003836 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.004978 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004851 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006594 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003050 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.003995 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.004483 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.004347 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.007051 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003549 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004851 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006594 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003050 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.003995 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006708 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.004483 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004113 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.004347 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.007051 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002956
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276183 7.515331
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276183 7.515326
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.005385125132634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1314 % / 0.3851 %
|
||
|
||
||T1||/||T2|| : 13.8784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696292 |
|
||
| 7 3 | 1 1 | 16 | | 0.696292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.003943 |
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003756 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003756 |
|
||
| 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.003943 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.006108 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005666 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.006108 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005666 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003740 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.002911 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | -0.003347 |
|
||
| 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.002977 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002990 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005735 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008190 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.004577 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010327 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008350 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005992 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003484 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003621 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003740 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.002990 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.004577 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.004048 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008350 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009893 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.002911 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010327 |
|
||
| 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003347 |
|
||
| 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | -0.002977 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005735 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008190 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.011202 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.003909 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005422 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.003909 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005992 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003484 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003621 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.005422 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.003873 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004612 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005826 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003270 |
|
||
| 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.003064 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006991 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003254 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.006991 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011204 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003894 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011204 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005801 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003125 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003456 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003958 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003018 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.003190 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.004498 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.003376 |
|
||
| 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.003439 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006287 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003271 |
|
||
| 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.002920 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.004343 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.005863 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004260 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011295 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003019 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.002928 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.013775 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003344 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004337 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.011295 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003271 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | -0.008082 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005056 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003873 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004612 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005826 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011204 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003270 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.004498 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.006991 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003254 |
|
||
| 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003064 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011204 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003894 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005801 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003125 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003456 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003958 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.006991 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.003190 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003018 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003376 |
|
||
| 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.002920 |
|
||
| 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.003439 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006287 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.011295 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003271 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.002928 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.013775 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003344 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004337 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.004343 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005863 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003019 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004260 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.011295 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003271 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.008082 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005056 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.002990 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.002990 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004048 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009893 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.011202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199483
|
||
|
||
|
||
Printed all double excitations greater than 0.002875
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.909988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3439011146 9.3580253592
|
||
2 0.8252701303 22.4567425916
|
||
3 0.8579309531 23.3454887897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.937667150542552
|
||
@@ 6 2 -108.456298134865335
|
||
@@ 6 3 -108.423637312055007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6949 %
|
||
|
||
Double Excitation Contribution : 7.3051 %
|
||
|
||
||T1||/||T2|| : 3.5622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059520 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.175352 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110365 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192556
|
||
|
||
Printed all double excitations greater than 0.054056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.3782 %
|
||
|
||
Double Excitation Contribution : 52.6218 %
|
||
|
||
||T1||/||T2|| : 0.9489
|
||
|
||
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 | 7 | | 0.529204 |
|
||
| 6 1 | 1 1 | 1 | | 0.401739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.556912 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.388302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.137664
|
||
|
||
Printed all double excitations greater than 0.145082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.6777 %
|
||
|
||
Double Excitation Contribution : 32.3223 %
|
||
|
||
||T1||/||T2|| : 1.4470
|
||
|
||
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 | 7 | | -0.784197 |
|
||
| 6 1 | 1 1 | 1 | | 0.213346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.270085 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.145141 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.233930 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.358873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.164533
|
||
|
||
Printed all double excitations greater than 0.113705
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344014 9.361091
|
||
2 0.826371 22.486704
|
||
3 0.858692 23.366190
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.858692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344012 9.361055
|
||
2 0.826355 22.486272
|
||
3 0.858681 23.365898
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.422887270925415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7293 %
|
||
|
||
Double Excitation Contribution : 7.2707 %
|
||
|
||
||T1||/||T2|| : 3.5713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059450 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174850 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.110018 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.066029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192592
|
||
|
||
Printed all double excitations greater than 0.053928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.5739 %
|
||
|
||
Double Excitation Contribution : 51.4261 %
|
||
|
||
||T1||/||T2|| : 0.9719
|
||
|
||
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 | 7 | | 0.542244 |
|
||
| 6 1 | 1 1 | 1 | | 0.399411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.550906 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.381825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.139390
|
||
|
||
Printed all double excitations greater than 0.143424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.8204 %
|
||
|
||
Double Excitation Contribution : 33.1796 %
|
||
|
||
||T1||/||T2|| : 1.4191
|
||
|
||
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 | 7 | | -0.776368 |
|
||
| 6 1 | 1 1 | 1 | | 0.221405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.279679 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.146980 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.231641 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.364340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.163488
|
||
|
||
Printed all double excitations greater than 0.115203
|
||
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= 0.826355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344082 9.362938
|
||
2 0.826999 22.503796
|
||
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= 0.826999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344081 9.362908
|
||
2 0.826987 22.503450
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.454581681632348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7497 %
|
||
|
||
Double Excitation Contribution : 7.2503 %
|
||
|
||
||T1||/||T2|| : 3.5767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.955290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059416 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.174557 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.109802 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192613
|
||
|
||
Printed all double excitations greater than 0.053853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3006 %
|
||
|
||
Double Excitation Contribution : 50.6994 %
|
||
|
||
||T1||/||T2|| : 0.9861
|
||
|
||
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 | 7 | | 0.550135 |
|
||
| 6 1 | 1 1 | 1 | | 0.397847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.547162 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.377924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.140429
|
||
|
||
Printed all double excitations greater than 0.142407
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345052 9.389349
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345051 9.389309
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.936517506776468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9976 %
|
||
|
||
Double Excitation Contribution : 7.0024 %
|
||
|
||
||T1||/||T2|| : 3.6443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.956599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058952 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.170949 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107207 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.064585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192870
|
||
|
||
Printed all double excitations greater than 0.052924
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.861074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2918263773 7.9409996743
|
||
2 0.7765009115 21.1296646420
|
||
3 0.8076086399 21.9761489906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.989741887863801
|
||
@@ 6 2 -108.505067353636349
|
||
@@ 6 3 -108.473959625263348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2751 % / 1.1877 %
|
||
|
||
||T1||/||T2|| : 8.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.983798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.036051 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063653 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034319 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8351 %
|
||
|
||
Double Excitation Contribution (+/-): 15.6213 % / 66.5436 %
|
||
|
||
||T1||/||T2|| : 0.4659
|
||
|
||
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 | 7 | | 0.351290 |
|
||
| 6 1 | 1 1 | 1 | | 0.190940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.533549 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.384702 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.581826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.084463
|
||
|
||
|
||
Printed all double excitations greater than 0.181290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2437 % / 5.1869 %
|
||
|
||
||T1||/||T2|| : 4.1730
|
||
|
||
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 | 7 | | 0.920102 |
|
||
| 6 1 | 1 1 | 1 | | -0.227105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.047933 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.154008 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.123490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.194494
|
||
|
||
|
||
Printed all double excitations greater than 0.046607
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.807609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291958 7.944578
|
||
2 0.778085 21.172778
|
||
3 0.808082 21.989039
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291957 7.944566
|
||
2 0.778073 21.172430
|
||
3 0.808080 21.988974
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.473488332141955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2742 % / 1.1835 %
|
||
|
||
||T1||/||T2|| : 8.2219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.983822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035993 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063489 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034233 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5735 %
|
||
|
||
Double Excitation Contribution (+/-): 15.4093 % / 66.0173 %
|
||
|
||
||T1||/||T2|| : 0.4776
|
||
|
||
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 | 7 | | 0.361638 |
|
||
| 6 1 | 1 1 | 1 | | 0.190413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.531359 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.382017 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.579664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.086194
|
||
|
||
|
||
Printed all double excitations greater than 0.180473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2518 % / 5.1177 %
|
||
|
||
||T1||/||T2|| : 4.1981
|
||
|
||
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 | 7 | | 0.920173 |
|
||
| 6 1 | 1 1 | 1 | | -0.228155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.151978 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.124636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.194556
|
||
|
||
|
||
Printed all double excitations greater than 0.046344
|
||
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= 0.778073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292026 7.946441
|
||
2 0.778928 21.195704
|
||
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= 0.778928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292026 7.946420
|
||
2 0.778907 21.195131
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.502661506463710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 1.1816 %
|
||
|
||
||T1||/||T2|| : 8.2285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.983832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035964 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.063416 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.034203 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.0063 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2807 % / 65.7130 %
|
||
|
||
||T1||/||T2|| : 0.4844
|
||
|
||
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 | 7 | | 0.367646 |
|
||
| 6 1 | 1 1 | 1 | | 0.189968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.530164 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.380380 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.578351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.087192
|
||
|
||
|
||
Printed all double excitations greater than 0.179993
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293070 7.974836
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293069 7.974816
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.988499173968179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 1.1501 %
|
||
|
||
||T1||/||T2|| : 8.3413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035504 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062134 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.033484 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.909988
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3439011146 9.3580253592
|
||
2 0.8252701303 22.4567425916
|
||
3 0.8579309531 23.3454887897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.937667150542538
|
||
@@ 7 2 -108.456298134865335
|
||
@@ 7 3 -108.423637312055007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6949 %
|
||
|
||
Double Excitation Contribution : 7.3051 %
|
||
|
||
||T1||/||T2|| : 3.5622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059520 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110365 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.175352 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192556
|
||
|
||
Printed all double excitations greater than 0.054056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.3782 %
|
||
|
||
Double Excitation Contribution : 52.6218 %
|
||
|
||
||T1||/||T2|| : 0.9489
|
||
|
||
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 | 8 | | 0.529204 |
|
||
| 7 1 | 1 1 | 1 | | 0.401739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.556912 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.388302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.137664
|
||
|
||
Printed all double excitations greater than 0.145082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.6777 %
|
||
|
||
Double Excitation Contribution : 32.3223 %
|
||
|
||
||T1||/||T2|| : 1.4470
|
||
|
||
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 | 8 | | -0.784197 |
|
||
| 7 1 | 1 1 | 1 | | 0.213346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.145141 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.270085 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.358873 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.233930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.164533
|
||
|
||
Printed all double excitations greater than 0.113705
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.857931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344014 9.361091
|
||
2 0.826371 22.486704
|
||
3 0.858692 23.366190
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.858692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344012 9.361055
|
||
2 0.826355 22.486272
|
||
3 0.858681 23.365898
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.422887270925415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7293 %
|
||
|
||
Double Excitation Contribution : 7.2707 %
|
||
|
||
||T1||/||T2|| : 3.5713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059450 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.110018 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174850 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.066029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192592
|
||
|
||
Printed all double excitations greater than 0.053928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.5739 %
|
||
|
||
Double Excitation Contribution : 51.4261 %
|
||
|
||
||T1||/||T2|| : 0.9719
|
||
|
||
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 | 8 | | 0.542244 |
|
||
| 7 1 | 1 1 | 1 | | 0.399411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.550906 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.381825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.139390
|
||
|
||
Printed all double excitations greater than 0.143424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.8204 %
|
||
|
||
Double Excitation Contribution : 33.1796 %
|
||
|
||
||T1||/||T2|| : 1.4191
|
||
|
||
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 | 8 | | -0.776368 |
|
||
| 7 1 | 1 1 | 1 | | 0.221405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.146980 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.279679 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.364340 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.231641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.163488
|
||
|
||
Printed all double excitations greater than 0.115203
|
||
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= 0.826355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344082 9.362938
|
||
2 0.826999 22.503796
|
||
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= 0.826999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344081 9.362908
|
||
2 0.826987 22.503450
|
||
|
||
Converged root to diff. 0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.454581681632348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7497 %
|
||
|
||
Double Excitation Contribution : 7.2503 %
|
||
|
||
||T1||/||T2|| : 3.5767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.955290 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.059416 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.109802 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.174557 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.192613
|
||
|
||
Printed all double excitations greater than 0.053853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3006 %
|
||
|
||
Double Excitation Contribution : 50.6994 %
|
||
|
||
||T1||/||T2|| : 0.9861
|
||
|
||
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 | 8 | | 0.550135 |
|
||
| 7 1 | 1 1 | 1 | | 0.397847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.547162 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.377924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.140429
|
||
|
||
Printed all double excitations greater than 0.142407
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344081
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345052 9.389349
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345051 9.389309
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.936517506776468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9976 %
|
||
|
||
Double Excitation Contribution : 7.0024 %
|
||
|
||
||T1||/||T2|| : 3.6443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.956599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058952 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107207 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.170949 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.064585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.192870
|
||
|
||
Printed all double excitations greater than 0.052924
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.861074
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2918263773 7.9409996743
|
||
2 0.7765009115 21.1296646420
|
||
3 0.8076086399 21.9761489906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.989741887863801
|
||
@@ 7 2 -108.505067353636349
|
||
@@ 7 3 -108.473959625263333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2751 % / 1.1877 %
|
||
|
||
||T1||/||T2|| : 8.2074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.983798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034319 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063653 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.036051 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198532
|
||
|
||
|
||
Printed all double excitations greater than 0.024189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8351 %
|
||
|
||
Double Excitation Contribution (+/-): 15.6213 % / 66.5436 %
|
||
|
||
||T1||/||T2|| : 0.4659
|
||
|
||
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 | 8 | | 0.351290 |
|
||
| 7 1 | 1 1 | 1 | | 0.190940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.384702 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.533549 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.581826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.084463
|
||
|
||
|
||
Printed all double excitations greater than 0.181290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2437 % / 5.1869 %
|
||
|
||
||T1||/||T2|| : 4.1730
|
||
|
||
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 | 8 | | 0.920102 |
|
||
| 7 1 | 1 1 | 1 | | -0.227105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.047933 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.123490 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.154008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.194494
|
||
|
||
|
||
Printed all double excitations greater than 0.046607
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.807609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291958 7.944578
|
||
2 0.778085 21.172778
|
||
3 0.808082 21.989039
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291957 7.944566
|
||
2 0.778073 21.172430
|
||
3 0.808080 21.988974
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.473488332141955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5423 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2742 % / 1.1835 %
|
||
|
||
||T1||/||T2|| : 8.2219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.983822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034233 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063489 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035993 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198537
|
||
|
||
|
||
Printed all double excitations greater than 0.024147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.5735 %
|
||
|
||
Double Excitation Contribution (+/-): 15.4093 % / 66.0173 %
|
||
|
||
||T1||/||T2|| : 0.4776
|
||
|
||
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 | 8 | | 0.361638 |
|
||
| 7 1 | 1 1 | 1 | | 0.190413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.382017 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.531359 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.579664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.086194
|
||
|
||
|
||
Printed all double excitations greater than 0.180473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6305 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2518 % / 5.1177 %
|
||
|
||
||T1||/||T2|| : 4.1981
|
||
|
||
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 | 8 | | 0.920173 |
|
||
| 7 1 | 1 1 | 1 | | -0.228155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.124636 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.151978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.194556
|
||
|
||
|
||
Printed all double excitations greater than 0.046344
|
||
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= 0.778073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292026 7.946441
|
||
2 0.778928 21.195704
|
||
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= 0.778928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292026 7.946420
|
||
2 0.778907 21.195131
|
||
|
||
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.502661506463710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2738 % / 1.1816 %
|
||
|
||
||T1||/||T2|| : 8.2285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.983832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.034203 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.063416 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035964 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198539
|
||
|
||
|
||
Printed all double excitations greater than 0.024128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.0063 %
|
||
|
||
Double Excitation Contribution (+/-): 15.2807 % / 65.7130 %
|
||
|
||
||T1||/||T2|| : 0.4844
|
||
|
||
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 | 8 | | 0.367646 |
|
||
| 7 1 | 1 1 | 1 | | 0.189968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.380380 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.530164 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.578351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.087192
|
||
|
||
|
||
Printed all double excitations greater than 0.179993
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293070 7.974836
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.293070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.293069 7.974816
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.988499173968179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 1.1501 %
|
||
|
||
||T1||/||T2|| : 8.3413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.033484 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062134 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035504 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023807
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
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= 1.032865
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3630074012 9.8779338658
|
||
2 0.3771191916 10.2619352164
|
||
3 0.9263560670 25.2074308555
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.918560863902471
|
||
@@ 8 2 -108.904449073498057
|
||
@@ 8 3 -108.355212198087258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9666 %
|
||
|
||
Double Excitation Contribution : 2.0334 %
|
||
|
||
||T1||/||T2|| : 6.9410
|
||
|
||
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 | 6 | | 0.694966 |
|
||
| 7 2 | 1 1 | 3 | | -0.694966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006378 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006378 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007412 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007412 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011065 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010771 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011065 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010771 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012756 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008061 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018794 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014606 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015497 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020808 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014211 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015785 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005812 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014456 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006814 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006814 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015785 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005812 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012756 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008061 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015497 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020808 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018794 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014606 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014211 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014456 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009919 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007155 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009919 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007155 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007788 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009566 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011257 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022148 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006810 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013725 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022148 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010671 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006746 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008083 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013725 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006847 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005808 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009149 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006574 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005920 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011954 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011954 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009149 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022677 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022677 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006574 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010453 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005920 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007788 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009566 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011257 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006810 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013725 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013725 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022148 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022148 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010671 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006746 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008083 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006847 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005808 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009149 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006574 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005920 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011954 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011954 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009149 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022677 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006574 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005920 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022677 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010453 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011323 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008566 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007761 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020902 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008061 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014211 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016020 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011264 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006880 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007456 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012756 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016890 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006605 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019574 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010688 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012756 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011323 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008061 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014211 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010688 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006605 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016890 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008566 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007761 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016020 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006880 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007456 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020902 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019574 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197956
|
||
|
||
Printed all double excitations greater than 0.005704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2936 %
|
||
|
||
Double Excitation Contribution : 3.7064 %
|
||
|
||
||T1||/||T2|| : 5.0971
|
||
|
||
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 | 6 | | 0.689909 |
|
||
| 7 2 | 1 1 | 3 | | 0.689909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.076706 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.050031 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.076706 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.050031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196259
|
||
|
||
Printed all double excitations greater than 0.038504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0362 %
|
||
|
||
Double Excitation Contribution : 99.9638 %
|
||
|
||
||T1||/||T2|| : 0.0190
|
||
|
||
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 | 6 | | 0.012951 |
|
||
| 7 2 | 1 1 | 3 | | -0.012951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683392 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.003807
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363832 9.900381
|
||
2 0.378087 10.288265
|
||
3 0.930204 25.312152
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.930204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363805 9.899640
|
||
2 0.378055 10.287395
|
||
3 0.930071 25.308509
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.930071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363806 9.899666
|
||
2 0.378056 10.287425
|
||
3 0.930075 25.308636
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.351492968120837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9650 %
|
||
|
||
Double Excitation Contribution : 2.0350 %
|
||
|
||
||T1||/||T2|| : 6.9383
|
||
|
||
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 | 6 | | 0.694938 |
|
||
| 7 2 | 1 1 | 3 | | -0.694938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006390 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006390 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007418 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007418 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011073 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010782 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011073 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010782 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012748 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008055 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.018881 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014699 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015566 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020881 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014202 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015781 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005819 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014448 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006817 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006817 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015781 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005819 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012748 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008055 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015566 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020881 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.018881 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014699 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014202 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014448 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009932 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007166 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009932 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007166 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007787 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009563 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011257 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022138 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006813 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013721 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022138 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010650 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006730 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008082 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013721 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006848 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005804 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009154 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006576 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005916 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011953 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011953 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009154 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022669 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022669 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006576 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010454 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005916 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007787 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009563 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011257 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006813 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013721 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013721 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022138 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022138 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010650 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006730 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008082 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006848 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005804 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009154 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006576 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005916 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011953 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011953 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009154 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022669 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006576 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005916 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022669 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010454 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011266 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008503 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007722 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020881 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008055 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014202 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016003 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011254 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007451 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012748 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016976 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006600 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019548 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010794 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012748 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011266 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008055 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014202 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010794 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006600 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016976 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008503 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007722 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016003 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007451 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020881 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019548 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
Printed all double excitations greater than 0.005706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3212 %
|
||
|
||
Double Excitation Contribution : 3.6788 %
|
||
|
||
||T1||/||T2|| : 5.1169
|
||
|
||
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 | 6 | | 0.689984 |
|
||
| 7 2 | 1 1 | 3 | | 0.689984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.075808 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049860 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.075808 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196287
|
||
|
||
Printed all double excitations greater than 0.038360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0355 %
|
||
|
||
Double Excitation Contribution : 99.9645 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
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 | 6 | | 0.012851 |
|
||
| 7 2 | 1 1 | 3 | | -0.012851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.683438 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.683438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.003771
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
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= 0.378056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367013 9.986932
|
||
2 0.381777 10.388679
|
||
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= 0.381777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366996 9.986481
|
||
2 0.381758 10.388155
|
||
|
||
Converged root to diff. 0.000019 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.899810564264371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9615 %
|
||
|
||
Double Excitation Contribution : 2.0385 %
|
||
|
||
||T1||/||T2|| : 6.9323
|
||
|
||
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 | 6 | | 0.694836 |
|
||
| 7 2 | 1 1 | 3 | | -0.694836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006442 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006442 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007443 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007443 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011101 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010827 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011101 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010827 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008025 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019189 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015012 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015805 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021121 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014161 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015759 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005849 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014410 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006829 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006829 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015759 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005849 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008025 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015805 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021121 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019189 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015012 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014161 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014410 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009983 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007217 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009983 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007217 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007777 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009550 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011251 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022094 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006821 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013699 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022094 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010545 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006657 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008077 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013699 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006853 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005785 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009167 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006580 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005900 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011943 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011943 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009167 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022629 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022629 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006580 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010451 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005900 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007777 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009550 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011251 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006821 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013699 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013699 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022094 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022094 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010545 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006657 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008077 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006853 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005785 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009167 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006580 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005900 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011943 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011943 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009167 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022629 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006580 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005900 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022629 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010451 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011034 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008240 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007577 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020783 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008025 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014161 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015932 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011210 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007431 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012711 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017271 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006581 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019434 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011162 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012711 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011034 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008025 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014161 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011162 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006581 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017271 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008240 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007577 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015932 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007431 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020783 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019434 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.197951
|
||
|
||
Printed all double excitations greater than 0.005711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4231 %
|
||
|
||
Double Excitation Contribution : 3.5769 %
|
||
|
||
||T1||/||T2|| : 5.1920
|
||
|
||
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 | 6 | | 0.690262 |
|
||
| 7 2 | 1 1 | 3 | | 0.690262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.072523 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.049177 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.072523 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.049177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.196390
|
||
|
||
Printed all double excitations greater than 0.037826
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367062 9.988266
|
||
|
||
Converged root to diff. -0.000066 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.914506243062405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9615 %
|
||
|
||
Double Excitation Contribution : 2.0385 %
|
||
|
||
||T1||/||T2|| : 6.9323
|
||
|
||
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 | 6 | | 0.694836 |
|
||
| 7 2 | 1 1 | 3 | | -0.694836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | 0.006442 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.006442 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007443 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007443 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.011101 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.010827 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.011101 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.010827 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008025 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.019189 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.015012 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.015805 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.021121 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.014161 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.015759 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005849 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.014410 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006829 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006829 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.015759 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005849 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008025 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.015805 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.021121 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.019189 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.015012 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.014161 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.014410 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009983 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.007217 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009983 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.007217 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.007777 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009550 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.011251 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022094 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.006821 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.013699 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022094 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010545 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006657 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008077 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.013699 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.006853 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005785 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.009167 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006580 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.005900 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.011943 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.011943 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.009167 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.022629 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.022629 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006580 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010451 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.005900 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.007777 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009550 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.011251 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.006821 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.013699 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.013699 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022094 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022094 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010545 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006657 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008077 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.006853 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005785 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.009167 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006580 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.005900 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.011943 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.011943 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.009167 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.022629 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006580 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.005900 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.022629 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010451 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011034 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.008240 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | -0.007577 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020783 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.008025 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014161 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015932 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.011210 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006879 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.007431 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012711 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017271 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.006581 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019434 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011162 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012711 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011034 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.008025 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014161 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011162 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.006581 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017271 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.008240 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | 0.007577 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015932 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006879 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.007431 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020783 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019434 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.011210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.197951
|
||
|
||
Printed all double excitations greater than 0.005711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.852290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3228511254 8.7852260169
|
||
2 0.3526485496 9.5960551747
|
||
3 0.7692808813 20.9331976271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.958717139687906
|
||
@@ 8 2 -108.928919715511782
|
||
@@ 8 3 -108.512287383803042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0899 % / 0.4593 %
|
||
|
||
||T1||/||T2|| : 13.4573
|
||
|
||
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 | 6 | | 0.698458 |
|
||
| 7 2 | 1 1 | 3 | | 0.698458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003529 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003529 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004011 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004011 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005895 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005659 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005895 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005659 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003260 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006219 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006483 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010297 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008574 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004433 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007783 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003305 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004433 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003260 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006865 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010297 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004175 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008574 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006219 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006483 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007783 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005237 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003757 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005237 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003757 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003969 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004682 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005759 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011421 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003239 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004615 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003246 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003173 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003853 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003944 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005481 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003300 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003771 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003991 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006806 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003054 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002988 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.002994 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006083 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003422 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004150 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003017 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005987 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004544 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.004054 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006212 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004411 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004356 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003695 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014447 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003346 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004420 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011112 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004983 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003843 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003969 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004682 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005759 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003239 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003173 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003246 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006806 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003853 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003944 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011421 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005481 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003300 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003771 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003991 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002988 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003054 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004615 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.002994 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006083 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004544 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003843 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005987 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003695 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014447 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003346 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004420 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.004054 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006212 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004411 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011112 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003422 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003017 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004150 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004356 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004983 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005246 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003720 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.004028 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010372 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004219 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.004011 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007072 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005545 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008148 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005664 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003682 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003730 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004858 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006615 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004297 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005730 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003339 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006575 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005030 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004219 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004858 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006615 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005246 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.004011 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007072 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006865 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004175 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005030 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004297 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003339 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005730 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003720 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.004028 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005545 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008148 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003682 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003730 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010372 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006575 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.002964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 0.9534 %
|
||
|
||
||T1||/||T2|| : 9.6266
|
||
|
||
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 | 6 | | -0.698163 |
|
||
| 7 2 | 1 1 | 3 | | 0.698163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.038811 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025376 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.038811 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.020665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4092 % / 98.4649 %
|
||
|
||
||T1||/||T2|| : 0.1067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.056838 |
|
||
| 8 1 | 1 2 | 2 | | 0.089227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690787 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.021222
|
||
|
||
|
||
Printed all double excitations greater than 0.198871
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769281
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323278 8.796855
|
||
2 0.353245 9.612276
|
||
3 0.771385 20.990462
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323269 8.796589
|
||
2 0.353232 9.611942
|
||
3 0.771334 20.989073
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.510234006247856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 0.4589 %
|
||
|
||
||T1||/||T2|| : 13.4645
|
||
|
||
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 | 6 | | 0.698447 |
|
||
| 7 2 | 1 1 | 3 | | 0.698447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003533 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003533 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004012 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004012 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005896 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005662 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005896 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005662 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003257 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006228 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006503 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010296 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008588 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004429 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007773 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003305 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003305 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004429 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003257 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006833 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010296 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004163 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008588 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006228 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006503 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007773 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005242 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003761 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005242 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003761 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003968 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004681 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005759 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011414 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003234 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004614 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003248 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003171 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003851 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003944 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005474 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003297 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003770 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003991 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006802 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003052 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002988 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.002998 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006086 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003423 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004150 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003015 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005984 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.004036 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006200 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004407 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004354 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003669 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014422 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003345 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004415 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011105 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004981 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003841 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003968 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004681 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005759 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003234 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003171 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003248 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006802 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003851 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003944 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011414 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005474 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003297 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003770 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003991 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002988 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003052 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004614 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.002998 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006086 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003841 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005984 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003669 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014422 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003345 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004415 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.004036 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006200 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004407 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011105 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003423 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003015 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004150 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004354 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004981 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005234 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003714 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.004020 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010359 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004218 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003049 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.004008 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007068 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005543 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008143 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005658 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003683 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003728 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004857 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006611 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004263 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005751 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003338 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006566 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005051 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004218 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004857 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006611 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005234 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003049 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.004008 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007068 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006833 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004163 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005051 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004263 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003338 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005751 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003714 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.004020 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005543 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008143 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003683 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003728 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010359 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006566 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199451
|
||
|
||
|
||
Printed all double excitations greater than 0.002963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9387 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1140 % / 0.9473 %
|
||
|
||
||T1||/||T2|| : 9.6553
|
||
|
||
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 | 6 | | -0.698171 |
|
||
| 7 2 | 1 1 | 3 | | 0.698171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.038484 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025304 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.038484 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4072 % / 98.4607 %
|
||
|
||
||T1||/||T2|| : 0.1070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.057063 |
|
||
| 8 1 | 1 2 | 2 | | 0.089437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.690773 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.690773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.021280
|
||
|
||
|
||
Printed all double excitations greater than 0.198865
|
||
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= 0.353232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325008 8.843912
|
||
2 0.355669 9.678244
|
||
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= 0.355669
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325000 8.843693
|
||
2 0.355659 9.677971
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.925909368666623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0889 % / 0.4572 %
|
||
|
||
||T1||/||T2|| : 13.4948
|
||
|
||
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 | 6 | | 0.698389 |
|
||
| 7 2 | 1 1 | 3 | | 0.698389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003551 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003551 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004021 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004021 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005905 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005671 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005905 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005671 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003250 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006284 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006569 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010313 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008629 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004420 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007745 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003304 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003304 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004420 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003250 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006715 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010313 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004115 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008629 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006284 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006569 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007745 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005258 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003775 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005258 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003775 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003967 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004674 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005756 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003218 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004604 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003251 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003160 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003842 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003940 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005439 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003274 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003765 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003992 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006791 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003030 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002981 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003015 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006095 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003429 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004147 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003011 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002963 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005978 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003954 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006144 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004388 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004348 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003568 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014294 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003336 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004388 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011080 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004978 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003836 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003967 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004674 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005756 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003218 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003160 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003251 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006791 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003842 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003940 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005439 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003274 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003765 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003992 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002981 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003030 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004604 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002963 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003015 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006095 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003836 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005978 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003568 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014294 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003336 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004388 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003954 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006144 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004388 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011080 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003429 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003011 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004147 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004348 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004978 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005162 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003657 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003983 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010308 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004216 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003996 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007052 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005522 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008119 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005638 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003684 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003722 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004851 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006595 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004121 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005823 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003331 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006533 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005125 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004216 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004851 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006595 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005162 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003996 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007052 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006715 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004115 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005125 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004121 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003331 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005823 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003657 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003983 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005522 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008119 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003684 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003722 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010308 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006533 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1130 % / 0.9227 %
|
||
|
||
||T1||/||T2|| : 9.7753
|
||
|
||
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 | 6 | | -0.698199 |
|
||
| 7 2 | 1 1 | 3 | | 0.698199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.037185 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | 0.025025 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.037185 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.025025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198962
|
||
|
||
|
||
Printed all double excitations greater than 0.020354
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.325000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325100 8.846425
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.325100
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.325100 8.846416
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.956468449222712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0889 % / 0.4572 %
|
||
|
||
||T1||/||T2|| : 13.4948
|
||
|
||
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 | 6 | | 0.698389 |
|
||
| 7 2 | 1 1 | 3 | | 0.698389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.003551 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.003551 |
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.004021 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.004021 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.005905 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005671 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.005905 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005671 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003250 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.006284 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006569 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.010313 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008629 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.004420 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.007745 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.003304 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.003304 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.004420 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003250 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006715 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.010313 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004115 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008629 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.006284 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006569 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.007745 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005258 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.003775 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005258 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.003775 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003967 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004674 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005756 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011389 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003218 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.004604 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003251 |
|
||
| 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003160 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | 0.003842 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003940 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005439 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003274 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003765 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003992 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006791 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.003030 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.002981 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003283 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.003015 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006095 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003429 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004147 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | 0.003011 |
|
||
| 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.002963 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | 0.005978 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004543 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003954 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.006144 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004388 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.004348 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003568 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014294 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003336 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004388 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011080 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003128 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004978 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | -0.003836 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003967 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004674 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005756 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003218 |
|
||
| 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003160 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003251 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006791 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | -0.003842 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003940 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011389 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005439 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003274 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003765 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003992 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.002981 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.003030 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.004604 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003283 |
|
||
| 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.002963 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.003015 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006095 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004543 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003128 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | 0.003836 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | -0.005978 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003568 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014294 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003336 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004388 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003954 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.006144 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004388 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011080 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003429 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | -0.003011 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004147 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.004348 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004978 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005162 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003657 |
|
||
| 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003983 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010308 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004216 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | -0.003050 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | -0.003996 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.007052 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005522 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008119 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005638 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | -0.003684 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003722 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | -0.004851 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | -0.006595 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.004121 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005823 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | -0.003331 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006533 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005125 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004216 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | 0.004851 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | 0.006595 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005162 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | 0.003050 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | 0.003996 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.007052 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006715 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004115 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005125 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.004121 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | -0.003331 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005823 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003657 |
|
||
| 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003983 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005522 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008119 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | -0.003684 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003722 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010308 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006533 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002956
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
Total MP2 energy: -109.2669609904
|
||
Total CC2 energy: -109.2724831025
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9394457 | 25.56362 | 206184.505 | 93.16 |
|
||
| ^1Ag | 2 | 1.0095179 | 27.47038 | 221563.572 | 95.98 |
|
||
| ^1Ag | 3 | 1.0552204 | 28.71401 | 231594.096 | 93.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8815952 | 23.98943 | 193487.787 | 98.76 |
|
||
| ^3Ag | 2 | 0.9693061 | 26.37616 | 212738.092 | 98.73 |
|
||
| ^3Ag | 3 | 0.9937431 | 27.04112 | 218101.393 | 97.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5310644 | 14.45100 | 116555.172 | 92.72 |
|
||
| ^1B3u | 2 | 1.0141096 | 27.59533 | 222571.330 | 94.38 |
|
||
| ^1B3u | 3 | 1.0637397 | 28.94583 | 233463.874 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4278975 | 11.64368 | 93912.637 | 98.50 |
|
||
| ^3B3u | 2 | 0.9894317 | 26.92381 | 217155.161 | 98.39 |
|
||
| ^3B3u | 3 | 1.0213809 | 27.79319 | 224167.190 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5310644 | 14.45100 | 116555.172 | 92.72 |
|
||
| ^1B2u | 2 | 1.0141096 | 27.59533 | 222571.330 | 94.38 |
|
||
| ^1B2u | 3 | 1.0637397 | 28.94583 | 233463.874 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4278975 | 11.64368 | 93912.637 | 98.50 |
|
||
| ^3B2u | 2 | 0.9894317 | 26.92381 | 217155.161 | 98.39 |
|
||
| ^3B2u | 3 | 1.0213809 | 27.79319 | 224167.190 | 99.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0678047 | 29.05644 | 234356.041 | 95.19 |
|
||
| ^1B1g | 2 | 1.0713893 | 29.15399 | 235142.765 | 95.70 |
|
||
| ^1B1g | 3 | 1.5216022 | 41.40490 | 333953.069 | 5.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0477277 | 28.51012 | 229949.654 | 98.90 |
|
||
| ^3B1g | 2 | 1.0714995 | 29.15698 | 235166.952 | 98.69 |
|
||
| ^3B1g | 3 | 1.5239654 | 41.46921 | 334471.747 | 18.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4015553 | 10.92688 | 88131.199 | 98.12 |
|
||
| ^1B1u | 2 | 0.6108924 | 16.62323 | 134075.388 | 97.86 |
|
||
| ^1B1u | 3 | 0.8106688 | 22.05942 | 177921.225 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2945610 | 8.01541 | 64648.669 | 99.59 |
|
||
| ^3B1u | 2 | 0.3395466 | 9.23953 | 74521.872 | 99.57 |
|
||
| ^3B1u | 3 | 0.7596042 | 20.66988 | 166713.840 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3489671 | 9.49588 | 76589.434 | 95.62 |
|
||
| ^1B2g | 2 | 0.8778457 | 23.88740 | 192664.864 | 97.24 |
|
||
| ^1B2g | 3 | 1.0742702 | 29.23238 | 235775.056 | 89.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2981660 | 8.11351 | 65439.866 | 98.91 |
|
||
| ^3B2g | 2 | 0.8382633 | 22.81030 | 183977.524 | 99.31 |
|
||
| ^3B2g | 3 | 1.0423550 | 28.36392 | 228770.471 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3489671 | 9.49588 | 76589.434 | 95.62 |
|
||
| ^1B3g | 2 | 0.8778457 | 23.88740 | 192664.864 | 97.24 |
|
||
| ^1B3g | 3 | 1.0742702 | 29.23238 | 235775.056 | 89.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2981660 | 8.11351 | 65439.866 | 98.91 |
|
||
| ^3B3g | 2 | 0.8382633 | 22.81030 | 183977.524 | 99.31 |
|
||
| ^3B3g | 3 | 1.0423550 | 28.36392 | 228770.471 | 98.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3804511 | 10.35260 | 83499.368 | 98.51 |
|
||
| ^1Au | 2 | 0.4015548 | 10.92686 | 88131.085 | 98.12 |
|
||
| ^1Au | 3 | 1.2335900 | 33.56769 | 270741.702 | 94.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3395468 | 9.23954 | 74521.906 | 99.57 |
|
||
| ^3Au | 2 | 0.3771133 | 10.26177 | 82766.802 | 99.42 |
|
||
| ^3Au | 3 | 1.2197802 | 33.19191 | 267710.803 | 98.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3330373673
|
||
2 ^1Ag -108.2629651794
|
||
3 ^1Ag -108.2172627499
|
||
1 ^3Ag -108.3908878683
|
||
2 ^3Ag -108.3031770235
|
||
3 ^3Ag -108.2787400290
|
||
1 ^1B3u -108.7414186593
|
||
2 ^1B3u -108.2583734970
|
||
3 ^1B3u -108.2087434127
|
||
1 ^3B3u -108.8445856414
|
||
2 ^3B3u -108.2830513801
|
||
3 ^3B3u -108.2511022247
|
||
1 ^1B2u -108.7414186593
|
||
2 ^1B2u -108.2583734970
|
||
3 ^1B2u -108.2087434127
|
||
1 ^3B2u -108.8445856414
|
||
2 ^3B2u -108.2830513801
|
||
3 ^3B2u -108.2511022247
|
||
1 ^1B1g -108.2046783993
|
||
2 ^1B1g -108.2010938242
|
||
3 ^1B1g -107.7508809472
|
||
1 ^3B1g -108.2247553765
|
||
2 ^3B1g -108.2009836172
|
||
3 ^3B1g -107.7485176764
|
||
1 ^1B1u -108.8709278092
|
||
2 ^1B1u -108.6615906799
|
||
3 ^1B1u -108.4618143455
|
||
1 ^3B1u -108.9779220910
|
||
2 ^3B1u -108.9329364684
|
||
3 ^3B1u -108.5128789491
|
||
1 ^1B2g -108.9235159624
|
||
2 ^1B2g -108.3946373816
|
||
3 ^1B2g -108.1982128952
|
||
1 ^3B2g -108.9743171331
|
||
2 ^3B2g -108.4342198169
|
||
3 ^3B2g -108.2301281315
|
||
1 ^1B3g -108.9235159624
|
||
2 ^1B3g -108.3946373816
|
||
3 ^1B3g -108.1982128952
|
||
1 ^3B3g -108.9743171331
|
||
2 ^3B3g -108.4342198169
|
||
3 ^3B3g -108.2301281315
|
||
1 ^1Au -108.8920319868
|
||
2 ^1Au -108.8709283272
|
||
3 ^1Au -108.0388931297
|
||
1 ^3Au -108.9329363136
|
||
2 ^3Au -108.8953698024
|
||
3 ^3Au -108.0527029214
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
Total RSTAR energy: -109.2724831025
|
||
Total CCSD energy: -109.2683248221
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7245564 | 19.71618 | 159021.744 | 1.06 |
|
||
| ^1Ag | 2 | 0.8106582 | 22.05913 | 177918.909 | 4.13 |
|
||
| ^1Ag | 3 | 0.9032643 | 24.57907 | 198243.600 | 7.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8757215 | 23.82959 | 192198.649 | 97.89 |
|
||
| ^3Ag | 2 | 0.9158522 | 24.92160 | 201006.311 | 45.45 |
|
||
| ^3Ag | 3 | 0.9699389 | 26.39338 | 212876.980 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5106235 | 13.89477 | 112068.907 | 83.55 |
|
||
| ^1B3u | 2 | 0.8054682 | 21.91791 | 176779.838 | 9.73 |
|
||
| ^1B3u | 3 | 0.8674400 | 23.60424 | 190381.077 | 2.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4211031 | 11.45880 | 92421.436 | 97.89 |
|
||
| ^3B3u | 2 | 0.7224483 | 19.65882 | 158559.082 | 2.45 |
|
||
| ^3B3u | 3 | 0.7936626 | 21.59666 | 174188.797 | 3.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5106235 | 13.89477 | 112068.907 | 83.55 |
|
||
| ^1B2u | 2 | 0.8054682 | 21.91791 | 176779.838 | 9.73 |
|
||
| ^1B2u | 3 | 0.8674400 | 23.60424 | 190381.077 | 2.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4211031 | 11.45880 | 92421.436 | 97.89 |
|
||
| ^3B2u | 2 | 0.7224483 | 19.65882 | 158559.082 | 2.45 |
|
||
| ^3B2u | 3 | 0.7936626 | 21.59666 | 174188.797 | 3.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7908642 | 21.52051 | 173574.628 | 0.26 |
|
||
| ^1B1g | 2 | 0.7958770 | 21.65692 | 174674.811 | 0.00 |
|
||
| ^1B1g | 3 | 0.8783979 | 23.90242 | 192786.062 | 1.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7254162 | 19.73958 | 159210.454 | 0.40 |
|
||
| ^3B1g | 2 | 0.7619666 | 20.73417 | 167232.339 | 0.00 |
|
||
| ^3B1g | 3 | 0.7839018 | 21.33105 | 172046.552 | 1.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3882506 | 10.56484 | 85211.166 | 96.72 |
|
||
| ^1B1u | 2 | 0.6133792 | 16.69090 | 134621.168 | 97.08 |
|
||
| ^1B1u | 3 | 0.8142620 | 22.15720 | 178709.853 | 93.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2763921 | 7.52101 | 60661.045 | 99.51 |
|
||
| ^3B1u | 2 | 0.3276421 | 8.91559 | 71909.128 | 99.47 |
|
||
| ^3B1u | 3 | 0.7533055 | 20.49848 | 165331.437 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3469718 | 9.44158 | 76151.512 | 94.17 |
|
||
| ^1B2g | 2 | 0.8549591 | 23.26462 | 187641.829 | 88.26 |
|
||
| ^1B2g | 3 | 0.9099881 | 24.76204 | 199719.298 | 43.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2946327 | 8.01736 | 64664.402 | 98.78 |
|
||
| ^3B2g | 2 | 0.8196808 | 22.30465 | 179899.130 | 97.66 |
|
||
| ^3B2g | 3 | 0.8610739 | 23.43101 | 188983.872 | 26.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3469718 | 9.44158 | 76151.512 | 94.17 |
|
||
| ^1B3g | 2 | 0.8549591 | 23.26462 | 187641.829 | 88.26 |
|
||
| ^1B3g | 3 | 0.9099881 | 24.76204 | 199719.298 | 43.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2946327 | 8.01736 | 64664.402 | 98.78 |
|
||
| ^3B3g | 2 | 0.8196808 | 22.30465 | 179899.130 | 97.66 |
|
||
| ^3B3g | 3 | 0.8610739 | 23.43101 | 188983.872 | 26.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3719686 | 10.12178 | 81637.670 | 97.95 |
|
||
| ^1Au | 2 | 0.3882501 | 10.56482 | 85211.036 | 96.72 |
|
||
| ^1Au | 3 | 1.0328647 | 28.10568 | 226687.602 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3276416 | 8.91558 | 71909.022 | 99.47 |
|
||
| ^3Au | 2 | 0.3617834 | 9.84463 | 79402.284 | 99.08 |
|
||
| ^3Au | 3 | 0.8522901 | 23.19199 | 187056.063 | 1.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5437684360
|
||
2 ^1Ag -108.4576666187
|
||
3 ^1Ag -108.3650605085
|
||
1 ^3Ag -108.3926033340
|
||
2 ^3Ag -108.3524726718
|
||
3 ^3Ag -108.2983859244
|
||
1 ^1B3u -108.7577013066
|
||
2 ^1B3u -108.4628566083
|
||
3 ^1B3u -108.4008848005
|
||
1 ^3B3u -108.8472217703
|
||
2 ^3B3u -108.5458764824
|
||
3 ^3B3u -108.4746622598
|
||
1 ^1B2u -108.7577013066
|
||
2 ^1B2u -108.4628566083
|
||
3 ^1B2u -108.4008848005
|
||
1 ^3B2u -108.8472217703
|
||
2 ^3B2u -108.5458764824
|
||
3 ^3B2u -108.4746622598
|
||
1 ^1B1g -108.4774606193
|
||
2 ^1B1g -108.4724478156
|
||
3 ^1B1g -108.3899268837
|
||
1 ^3B1g -108.5429086114
|
||
2 ^3B1g -108.5063582152
|
||
3 ^3B1g -108.4844230433
|
||
1 ^1B1u -108.8800741786
|
||
2 ^1B1u -108.6549456441
|
||
3 ^1B1u -108.4540628132
|
||
1 ^3B1u -108.9919327613
|
||
2 ^3B1u -108.9406827249
|
||
3 ^3B1u -108.5150193620
|
||
1 ^1B2g -108.9213529987
|
||
2 ^1B2g -108.4133657316
|
||
3 ^1B2g -108.3583367342
|
||
1 ^3B2g -108.9736921258
|
||
2 ^3B2g -108.4486440685
|
||
3 ^3B2g -108.4072509377
|
||
1 ^1B3g -108.9213529987
|
||
2 ^1B3g -108.4133657316
|
||
3 ^1B3g -108.3583367342
|
||
1 ^3B3g -108.9736921258
|
||
2 ^3B3g -108.4486440685
|
||
3 ^3B3g -108.4072509377
|
||
1 ^1Au -108.8963562237
|
||
2 ^1Au -108.8800747698
|
||
3 ^1Au -108.2354601010
|
||
1 ^3Au -108.9406832050
|
||
2 ^3Au -108.9065413917
|
||
3 ^3Au -108.4160346821
|
||
|
||
|
||
Total SCF energy: -108.9523427046
|
||
Total RSTAR energy: -109.2683248221
|
||
Total CC3 energy: -109.2815682651
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6565723 | 17.86624 | 144100.972 | 0.67 |
|
||
| ^1Ag | 2 | 0.7013841 | 19.08563 | 153936.005 | 0.36 |
|
||
| ^1Ag | 3 | 0.7283589 | 19.81965 | 159856.304 | 1.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6604157 | 17.97083 | 144944.502 | 0.27 |
|
||
| ^3Ag | 2 | 0.8341401 | 22.69811 | 183072.595 | 13.30 |
|
||
| ^3Ag | 3 | 0.8725893 | 23.74436 | 191511.219 | 96.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5013176 | 13.64155 | 110026.500 | 75.40 |
|
||
| ^1B3u | 2 | 0.7185075 | 19.55158 | 157694.174 | 15.31 |
|
||
| ^1B3u | 3 | 0.7804460 | 21.23702 | 171288.105 | 1.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4198449 | 11.42456 | 92145.301 | 97.10 |
|
||
| ^3B3u | 2 | 0.6386276 | 17.37794 | 140162.560 | 1.75 |
|
||
| ^3B3u | 3 | 0.6958418 | 18.93482 | 152719.618 | 6.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5013176 | 13.64155 | 110026.500 | 75.40 |
|
||
| ^1B2u | 2 | 0.7185075 | 19.55158 | 157694.174 | 15.31 |
|
||
| ^1B2u | 3 | 0.7804460 | 21.23702 | 171288.105 | 1.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4198449 | 11.42456 | 92145.301 | 97.10 |
|
||
| ^3B2u | 2 | 0.6386276 | 17.37794 | 140162.560 | 1.75 |
|
||
| ^3B2u | 3 | 0.6958418 | 18.93482 | 152719.618 | 6.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7013844 | 19.08564 | 153936.086 | 0.19 |
|
||
| ^1B1g | 2 | 0.7336316 | 19.96313 | 161013.530 | 0.00 |
|
||
| ^1B1g | 3 | 0.8028377 | 21.84633 | 176202.515 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6604166 | 17.97085 | 144944.690 | 0.27 |
|
||
| ^3B1g | 2 | 0.6701585 | 18.23594 | 147082.789 | 0.01 |
|
||
| ^3B1g | 3 | 0.7143445 | 19.43830 | 156780.489 | 0.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.3817578 | 10.38816 | 83786.149 | 96.42 |
|
||
| ^1B1u | 2 | 0.5819890 | 15.83673 | 127731.810 | 96.82 |
|
||
| ^1B1u | 3 | 0.8094344 | 22.02583 | 177650.322 | 91.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2761831 | 7.51533 | 60615.192 | 99.48 |
|
||
| ^3B1u | 2 | 0.3251067 | 8.84660 | 71352.663 | 99.45 |
|
||
| ^3B1u | 3 | 0.7420695 | 20.19274 | 162865.432 | 91.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3450508 | 9.38931 | 75729.887 | 93.00 |
|
||
| ^1B2g | 2 | 0.8269866 | 22.50345 | 181502.574 | 49.30 |
|
||
| ^1B2g | 3 | 0.8586810 | 23.36590 | 188458.693 | 66.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2930691 | 7.97482 | 64321.230 | 98.58 |
|
||
| ^3B2g | 2 | 0.7789068 | 21.19513 | 170950.272 | 19.01 |
|
||
| ^3B2g | 3 | 0.8080799 | 21.98897 | 177353.044 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3450508 | 9.38931 | 75729.887 | 93.00 |
|
||
| ^1B3g | 2 | 0.8269866 | 22.50345 | 181502.574 | 49.30 |
|
||
| ^1B3g | 3 | 0.8586810 | 23.36590 | 188458.693 | 66.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2930691 | 7.97482 | 64321.230 | 98.58 |
|
||
| ^3B3g | 2 | 0.7789068 | 21.19513 | 170950.272 | 19.01 |
|
||
| ^3B3g | 3 | 0.8080799 | 21.98897 | 177353.044 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3670620 | 9.98827 | 80560.801 | 97.96 |
|
||
| ^1Au | 2 | 0.3817577 | 10.38816 | 83786.130 | 96.42 |
|
||
| ^1Au | 3 | 0.9300753 | 25.30864 | 204127.931 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3250998 | 8.84642 | 71351.162 | 99.45 |
|
||
| ^3Au | 2 | 0.3556589 | 9.67797 | 78058.104 | 98.96 |
|
||
| ^3Au | 3 | 0.7713343 | 20.98907 | 169288.301 | 1.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.6249959204
|
||
2 ^1Ag -108.5801842131
|
||
3 ^1Ag -108.5532093460
|
||
1 ^3Ag -108.6211525156
|
||
2 ^3Ag -108.4474281411
|
||
3 ^3Ag -108.4089789398
|
||
1 ^1B3u -108.7802506395
|
||
2 ^1B3u -108.5630607326
|
||
3 ^1B3u -108.5011222272
|
||
1 ^3B3u -108.8617233772
|
||
2 ^3B3u -108.6429406469
|
||
3 ^3B3u -108.5857264806
|
||
1 ^1B2u -108.7802506395
|
||
2 ^1B2u -108.5630607326
|
||
3 ^1B2u -108.5011222272
|
||
1 ^3B2u -108.8617233772
|
||
2 ^3B2u -108.6429406469
|
||
3 ^3B2u -108.5857264806
|
||
1 ^1B1g -108.5801838448
|
||
2 ^1B1g -108.5479366345
|
||
3 ^1B1g -108.4787305253
|
||
1 ^3B1g -108.6211516563
|
||
2 ^3B1g -108.6114097604
|
||
3 ^3B1g -108.5672237873
|
||
1 ^1B1u -108.8998104762
|
||
2 ^1B1u -108.6995793105
|
||
3 ^1B1u -108.4721338323
|
||
1 ^3B1u -109.0053851251
|
||
2 ^3B1u -108.9564616092
|
||
3 ^3B1u -108.5394987510
|
||
1 ^1B2g -108.9365175068
|
||
2 ^1B2g -108.4545816816
|
||
3 ^1B2g -108.4228872709
|
||
1 ^3B2g -108.9884991740
|
||
2 ^3B2g -108.5026615065
|
||
3 ^3B2g -108.4734883321
|
||
1 ^1B3g -108.9365175068
|
||
2 ^1B3g -108.4545816816
|
||
3 ^1B3g -108.4228872709
|
||
1 ^3B3g -108.9884991740
|
||
2 ^3B3g -108.5026615065
|
||
3 ^3B3g -108.4734883321
|
||
1 ^1Au -108.9145062431
|
||
2 ^1Au -108.8998105643
|
||
3 ^1Au -108.3514929681
|
||
1 ^3Au -108.9564684492
|
||
2 ^3Au -108.9259093687
|
||
3 ^3Au -108.5102340062
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1371.215 259.601
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:12:33 2019
|
||
Host name : nazare024.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 51 seconds
|
||
Total wall time used in DALTON: 4 minutes 20 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:12:33 2019
|
||
Host name : nazare024.cluster
|