19578 lines
955 KiB
Plaintext
19578 lines
955 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.
|
||
|
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:59:56 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/F2/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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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
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
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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F 0.0000000 0.0000000000 0.000
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||
F 0.00000000 0.0000000000 1.600
|
||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
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Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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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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Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 0.80000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
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|
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SYMGRP: Point group information
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||
-------------------------------
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|
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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|
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.809721 0.000000 1.000000 0.000000
|
||
IC 6.809721 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 74214.35 MHz ( 2.475524 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 50.625000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F pz 11 - 12
|
||
5 F pz 17 - 18
|
||
6 F dxx 19 + 20
|
||
7 F dyy 25 + 26
|
||
8 F dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 F px 7 + 8
|
||
10 F px 13 + 14
|
||
11 F dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 F py 9 + 10
|
||
13 F py 15 + 16
|
||
14 F dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 F dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 F s 1 - 2
|
||
17 F s 3 - 4
|
||
18 F s 5 - 6
|
||
19 F pz 11 + 12
|
||
20 F pz 17 + 18
|
||
21 F dxx 19 - 20
|
||
22 F dyy 25 - 26
|
||
23 F dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 F px 7 - 8
|
||
25 F px 13 - 14
|
||
26 F dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 F py 9 - 10
|
||
28 F py 15 - 16
|
||
29 F dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 F dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.05 seconds
|
||
Total wall time used in HERMIT: 0.04 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
|
||
-26.441656 -2.189683 -0.683623
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.925118
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.925118
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.426873 -1.293692 -0.334873
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.534882
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.534882
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:56 2019
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -197.191089411 4.85D+00 -1.97D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.977133
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -197.850000119 1.04D+00 -6.59D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.967631
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -197.892944626 3.26D-01 -4.29D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.978616
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -197.896778690 4.55D-02 -3.83D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.975393
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -197.896894929 4.09D-03 -1.16D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.975745
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -197.896895782 5.03D-04 -8.53D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.975713
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -197.896895798 5.31D-05 -1.62D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.975715
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -197.896895799 2.41D-06 -1.12D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.975714
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -197.896895799 3.03D-07 -2.27D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -197.896895798610 3.03D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.36788500 -2.48067942 -0.99569719 1.23084073 1.52330385
|
||
3.43433839 4.92076202 7.76538335
|
||
|
||
2 B3u -1.12739598 1.27039464 3.36653254
|
||
|
||
3 B2u -1.12739598 1.27039464 3.36653254
|
||
|
||
4 B1g 3.43433839
|
||
|
||
5 B1u -26.36417055 -1.26751551 0.85147340 1.70740216 2.71034350
|
||
4.28540520 5.84235335 8.49814219
|
||
|
||
6 B2g -0.40857098 1.50691930 5.52314585
|
||
|
||
7 B3g -0.40857098 1.50691930 5.52314585
|
||
|
||
8 Au 4.28540520
|
||
|
||
E(LUMO) : 0.85147340 au (symmetry 5)
|
||
- E(HOMO) : -0.40857098 au (symmetry 7)
|
||
------------------------------------------
|
||
gap : 1.26004438 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.021 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -197.896895798610
|
||
@ Nuclear repulsion: 50.625000000000
|
||
@ Electronic energy: -248.521895798610
|
||
|
||
@ Final gradient norm: 0.000000303436
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:59:56 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7077 -0.0057 -0.0182 0.1536 -0.3732 0.0000 0.2074
|
||
2 F :s 0.0058 0.6525 0.2104 0.5291 -1.5978 0.0000 0.5617
|
||
3 F :s -0.0021 -0.1978 0.2321 -0.3434 1.9671 -0.0000 -0.6654
|
||
4 F :pz -0.0029 -0.3544 0.6679 -0.5813 -0.3962 0.0000 -0.4433
|
||
5 F :pz 0.0022 0.1335 -0.1185 1.2217 0.3752 0.0000 0.6469
|
||
6 F :dxx -0.0008 -0.0067 0.0051 0.0065 -0.0816 -0.3337 0.3124
|
||
7 F :dyy -0.0008 -0.0067 0.0051 0.0065 -0.0816 0.3337 0.3124
|
||
8 F :dzz -0.0007 0.0216 -0.0225 0.0600 -0.1028 0.0000 -0.3391
|
||
|
||
Orbital 8
|
||
1 F :s 0.4407
|
||
2 F :s 3.0466
|
||
3 F :s -1.0777
|
||
4 F :pz -0.1408
|
||
5 F :pz 0.0564
|
||
6 F :dxx -0.5449
|
||
7 F :dyy -0.5449
|
||
8 F :dzz -0.5984
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.6937 -0.8695 0.3291
|
||
2 F :px -0.1023 1.0150 -0.1983
|
||
3 F :dxz -0.0429 0.0721 0.6044
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.6937 -0.8695 0.3291
|
||
2 F :py -0.1023 1.0150 -0.1983
|
||
3 F :dyz -0.0429 0.0721 0.6044
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.6674
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7083 0.0001 0.0482 -0.0434 0.6732 -0.0000 0.1015
|
||
2 F :s 0.0061 0.6601 -0.2679 0.0645 2.6476 -0.0000 0.5590
|
||
3 F :s -0.0039 0.1485 -3.1777 0.2969 -7.4493 -0.0000 1.7961
|
||
4 F :pz -0.0049 0.2829 0.1394 -1.1601 -0.1493 -0.0000 -1.3760
|
||
5 F :pz 0.0030 -0.0789 2.1744 0.8322 2.5005 0.0000 -0.4054
|
||
6 F :dxx -0.0006 0.0043 0.0086 0.0180 0.1166 -0.3774 -0.2858
|
||
7 F :dyy -0.0006 0.0043 0.0086 0.0180 0.1166 0.3774 -0.2858
|
||
8 F :dzz 0.0004 -0.0137 0.0015 -0.1435 0.0769 0.0000 0.6958
|
||
|
||
Orbital 8
|
||
1 F :s 0.1158
|
||
2 F :s 1.9946
|
||
3 F :s 2.1196
|
||
4 F :pz 0.5877
|
||
5 F :pz -1.3000
|
||
6 F :dxx -0.6397
|
||
7 F :dyy -0.6397
|
||
8 F :dzz -0.7963
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :px 0.7867 0.9207 -0.2528
|
||
2 F :px 0.1528 -1.6446 -0.2297
|
||
3 F :dxz 0.0066 0.0205 0.9929
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :py 0.7867 0.9207 -0.2528
|
||
2 F :py 0.1528 -1.6446 -0.2297
|
||
3 F :dyz 0.0066 0.0205 0.9929
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 F :dxy 0.7549
|
||
|
||
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 09:59:56 2019
|
||
Host name : nazare070.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3679
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.3642
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.2361596661696979
|
||
Iter. 1: Coupled cluster CC2 energy : -198.2360789502657781
|
||
Iter. 2: Coupled cluster CC2 energy : -198.2369973820105429
|
||
Iter. 3: Coupled cluster CC2 energy : -198.2370571784448430
|
||
Iter. 4: Coupled cluster CC2 energy : -198.2370553500807375
|
||
Iter. 5: Coupled cluster CC2 energy : -198.2370554089856114
|
||
Iter. 6: Coupled cluster CC2 energy : -198.2370553980762509
|
||
Iter. 7: Coupled cluster CC2 energy : -198.2370553983761852
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.237055398376
|
||
Final 2-norm of the CC vector function: 4.30807422D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.8968957986
|
||
|
||
Total MP2 energy: -198.2361596662
|
||
|
||
Total CC2 energy: -198.2370553984
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3962719398 37.9944922151
|
||
2 1.5153045793 41.2335351029
|
||
3 1.6284426919 44.3121797525
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.840783458590010
|
||
@@ 1 2 -196.721750819060588
|
||
@@ 1 3 -196.608612706503152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7435 %
|
||
|
||
Double Excitation Contribution : 1.2565 %
|
||
|
||
||T1||/||T2|| : 8.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.698173 |
|
||
| 7 7 | 1 1 | 23 | | -0.698173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 2 | 1 1 1 1 | 24 13 | 1035 | -0.024482 |
|
||
| 2 7 6 3 | 1 1 1 1 | 22 15 | 992 | 0.024482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.198739
|
||
|
||
Printed all double excitations greater than 0.022419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.2335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8337 %
|
||
|
||
Double Excitation Contribution : 2.1663 %
|
||
|
||
||T1||/||T2|| : 6.7203
|
||
|
||
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 | | 0.275585 |
|
||
| 5 5 | 1 1 | 15 | | 0.499990 |
|
||
| 6 6 | 1 1 | 21 | | 0.555895 |
|
||
| 7 7 | 1 1 | 23 | | 0.555895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 6 | 1 1 1 1 | 24 22 | 1044 | -0.030919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
Printed all double excitations greater than 0.029436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.3122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0466 %
|
||
|
||
Double Excitation Contribution : 2.9534 %
|
||
|
||
||T1||/||T2|| : 5.7323
|
||
|
||
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 | | -0.244848 |
|
||
| 3 3 | 1 1 | 13 | | -0.244848 |
|
||
| 5 5 | 1 1 | 15 | | 0.803939 |
|
||
| 6 6 | 1 1 | 21 | | -0.311788 |
|
||
| 7 7 | 1 1 | 23 | | -0.311788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.047950 |
|
||
| 1 5 5 1 | 2 1 1 2 | 18 7 | 906 | -0.035932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.197024
|
||
|
||
Printed all double excitations greater than 0.034371
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2731455858 34.6440536911
|
||
2 1.3430518626 36.5463002479
|
||
3 1.5261108986 41.5275900077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.963909812552288
|
||
@@ 1 2 -196.894003535746947
|
||
@@ 1 3 -196.710944499815525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1279 % / 0.1777 %
|
||
|
||
||T1||/||T2|| : 18.0612
|
||
|
||
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 | | -0.218538 |
|
||
| 6 6 | 1 1 | 21 | | 0.656882 |
|
||
| 7 7 | 1 1 | 23 | | 0.656882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.012846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.199694
|
||
|
||
|
||
Printed all double excitations greater than 0.011057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.2880 %
|
||
|
||
||T1||/||T2|| : 15.4761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.692357 |
|
||
| 7 7 | 1 1 | 23 | | 0.692357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.015899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.012896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.5276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2038 % / 0.5214 %
|
||
|
||
||T1||/||T2|| : 11.7004
|
||
|
||
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 | | 0.424158 |
|
||
| 5 5 | 1 1 | 15 | | 0.856560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.019603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
|
||
Printed all single excitations greater than 0.199274
|
||
|
||
|
||
Printed all double excitations greater than 0.017031
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7947772875 21.6269901327
|
||
2 1.4208378114 38.6629635849
|
||
3 1.7249159800 46.9373514609
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.442278110832859
|
||
@@ 2 2 -196.816217587020134
|
||
@@ 2 3 -196.512139418404104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9640 %
|
||
|
||
Double Excitation Contribution : 2.0360 %
|
||
|
||
||T1||/||T2|| : 6.9366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.042363 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.039520 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.029979 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.044529 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.031543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
Printed all double excitations greater than 0.028537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0887 %
|
||
|
||
Double Excitation Contribution : 1.9113 %
|
||
|
||
||T1||/||T2|| : 7.1638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.977346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.039903 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.033803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
Printed all double excitations greater than 0.027650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3639 %
|
||
|
||
Double Excitation Contribution : 1.6361 %
|
||
|
||
||T1||/||T2|| : 7.7539
|
||
|
||
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 | | 0.979434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.030132 |
|
||
| 5 7 2 3 | 4 2 1 1 | 8 16 | 958 | -0.026982 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.028755 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.046432 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.029100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
Printed all double excitations greater than 0.025582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7448506218 20.2684164479
|
||
2 1.3661078894 37.1736866518
|
||
3 1.6906742955 46.0055878292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.492204776609157
|
||
@@ 2 2 -196.870947508936467
|
||
@@ 2 3 -196.546381102861091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2077 % / 0.4488 %
|
||
|
||
||T1||/||T2|| : 12.3013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.984581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.023414 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018994 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 0.4405 %
|
||
|
||
||T1||/||T2|| : 12.4507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.980314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.017546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.0056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 0.3478 %
|
||
|
||
||T1||/||T2|| : 14.2307
|
||
|
||
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 | | 0.969796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 2 4 1 1 | 12 4 | (+) 69 | 0.014451 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.020348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199508
|
||
|
||
|
||
Printed all double excitations greater than 0.014020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7947772875 21.6269901327
|
||
2 1.4208378114 38.6629635849
|
||
3 1.7249159800 46.9373514609
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.442278110832888
|
||
@@ 3 2 -196.816217587020134
|
||
@@ 3 3 -196.512139418404075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9640 %
|
||
|
||
Double Excitation Contribution : 2.0360 %
|
||
|
||
||T1||/||T2|| : 6.9366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.029979 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.044529 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.039520 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.042363 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.031543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
Printed all double excitations greater than 0.028537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.6630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0887 %
|
||
|
||
Double Excitation Contribution : 1.9113 %
|
||
|
||
||T1||/||T2|| : 7.1638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.977346 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.033803 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.039903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
Printed all double excitations greater than 0.027650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.9374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3639 %
|
||
|
||
Double Excitation Contribution : 1.6361 %
|
||
|
||
||T1||/||T2|| : 7.7539
|
||
|
||
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 | | 0.979434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.030132 |
|
||
| 5 7 3 3 | 3 2 1 1 | 8 16 | 958 | -0.026982 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.029100 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.046432 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.028755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
Printed all double excitations greater than 0.025582
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7448506218 20.2684164479
|
||
2 1.3661078894 37.1736866518
|
||
3 1.6906742955 46.0055878292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.492204776609157
|
||
@@ 3 2 -196.870947508936467
|
||
@@ 3 3 -196.546381102861062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2077 % / 0.4488 %
|
||
|
||
||T1||/||T2|| : 12.3013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.984581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018686 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.023414 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199342
|
||
|
||
|
||
Printed all double excitations greater than 0.016205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.1737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2004 % / 0.4405 %
|
||
|
||
||T1||/||T2|| : 12.4507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.980314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.017546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.0056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 0.3478 %
|
||
|
||
||T1||/||T2|| : 14.2307
|
||
|
||
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 | | 0.969796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 1 4 1 1 | 14 4 | (+) 71 | 0.014451 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.020348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199508
|
||
|
||
|
||
Printed all double excitations greater than 0.014020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3842087611 37.6662364241
|
||
2 1.3962717878 37.9944880802
|
||
3 1.8178616103 49.4665307179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.852846637310819
|
||
@@ 4 2 -196.840783610543383
|
||
@@ 4 3 -196.419193788095697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6677 %
|
||
|
||
Double Excitation Contribution : 1.3323 %
|
||
|
||
||T1||/||T2|| : 8.6056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.695619 |
|
||
| 7 6 | 1 1 | 8 | | 0.695626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.009809 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004795 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005228 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009012 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.004684 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009012 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005990 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005990 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009809 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.004684 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009012 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009012 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008509 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010267 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.010267 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.004795 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005227 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.005990 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.005990 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.010267 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.008509 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.010267 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006170 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.006170 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006915 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.006170 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.006170 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.006915 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.006915 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.006915 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.004825 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.004825 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.005879 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.018265 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.013932 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018265 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004825 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.011566 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010581 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008241 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005254 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.005879 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010260 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005879 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.004825 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008241 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.005253 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.010260 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.005879 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.018265 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.011566 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.013932 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.018265 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.010581 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006310 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005590 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.005590 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005834 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.005834 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.006309 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.005590 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.005834 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.005590 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.005834 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.005992 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.005992 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.005992 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.005992 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013183 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010324 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.015617 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011884 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020335 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011571 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007367 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014354 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.017013 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013741 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.017013 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014354 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010324 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013741 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011570 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007367 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014354 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.015618 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011884 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020335 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013183 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014354 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007105 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008490 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.009804 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.010781 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010385 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.008409 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.005942 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.007871 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007105 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.015521 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008491 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.010781 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009164 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.005943 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.015520 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.007871 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.010781 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010385 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | -0.008408 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.010781 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.009803 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.009164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.198663
|
||
|
||
Printed all double excitations greater than 0.004617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5654 %
|
||
|
||
Double Excitation Contribution : 1.4346 %
|
||
|
||
||T1||/||T2|| : 8.2890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697546 |
|
||
| 7 6 | 1 1 | 8 | | 0.697540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | 0.009863 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.004817 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005251 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | 0.008727 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | 0.009021 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.005983 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.005650 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.009863 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009021 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.008727 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 201 | 0.006305 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.008570 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.010314 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.007418 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | 0.004817 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | -0.005251 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | 0.005650 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | -0.005983 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | 0.007418 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | -0.008570 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | 0.010314 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.006196 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.008417 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | 279 | 0.009342 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | 298 | 0.005985 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.006945 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | 261 | 0.009344 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | 262 | 0.005985 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | 0.006196 |
|
||
| 5 5 7 6 | 1 3 1 1 | 14 15 | 280 | -0.005356 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | 281 | -0.008413 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | 299 | -0.008413 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | -0.006945 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.022723 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.014526 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.018158 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.004847 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.011572 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.010661 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008304 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.005283 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.010327 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.005907 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | 0.004847 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | -0.008304 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | 0.005283 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | -0.010327 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | 0.005907 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | 0.018159 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | -0.011572 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | -0.014526 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.022724 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | -0.010661 |
|
||
| 7 6 1 1 | 1 1 1 1 | 1 1 | 626 | 0.005129 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.006345 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.005618 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.005862 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | 0.006345 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | 0.005618 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | 0.005863 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.006029 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | 0.006029 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013465 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | -0.010571 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | -0.014661 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | 0.011701 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020844 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | 0.011860 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | 0.007534 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | 0.014564 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | -0.017872 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | 0.014066 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.017872 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | 0.017637 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010571 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.014066 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011860 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007534 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.017636 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.014661 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011701 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | -0.020844 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | -0.013466 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014563 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007524 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008944 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | 1164 | 0.004850 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007335 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.012622 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.011570 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | 1176 | 0.009052 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.006102 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.008423 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | -0.007524 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016410 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | 0.008944 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | 1214 | 0.004850 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.011044 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.009709 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.006102 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.016410 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | -0.008423 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.012622 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | 0.011570 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | 1224 | 0.009052 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.011044 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | 0.007334 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | 0.009709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
Printed all single excitations greater than 0.198560
|
||
|
||
Printed all double excitations greater than 0.004791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.4665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2765 %
|
||
|
||
Double Excitation Contribution : 2.7235 %
|
||
|
||
||T1||/||T2|| : 5.9764
|
||
|
||
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 | | 0.694240 |
|
||
| 3 2 | 1 1 | 3 | | 0.694052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.035564 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.036803 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.041364 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | -0.036814 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | -0.035567 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.041366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.197258
|
||
|
||
Printed all double excitations greater than 0.033006
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3430521009 36.5463067308
|
||
2 1.3851682832 37.6923463496
|
||
3 1.7920478176 48.7641016867
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.894003297505094
|
||
@@ 4 2 -196.851887115175145
|
||
@@ 4 3 -196.445007580799086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1278 % / 0.2880 %
|
||
|
||
||T1||/||T2|| : 15.4762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.692355 |
|
||
| 7 6 | 1 1 | 8 | | 0.692359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004836 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002865 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003300 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006811 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002585 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002898 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004460 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005679 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002839 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004234 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002733 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003003 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.004836 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005679 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002839 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004234 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002898 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004460 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.004444 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.003504 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003641 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (+) 209 | 0.002779 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005048 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002865 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003300 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006811 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002585 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003003 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002733 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (+) 239 | 0.002779 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005048 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004444 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003504 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003641 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003046 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003046 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003421 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003933 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003421 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.005093 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.004783 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.005281 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.004783 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005092 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005281 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.009060 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.006799 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006202 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.006841 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.009370 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005357 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.005192 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003103 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004039 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003398 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.002598 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003101 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.005043 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.002906 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003103 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004038 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003398 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.002598 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003101 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005042 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002906 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006841 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.009369 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005357 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.006799 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.009060 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006202 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005192 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003117 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.002741 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.002869 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003117 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.002741 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.002869 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.002953 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.002832 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.002953 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.002604 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006275 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.002968 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004895 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007062 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005563 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009774 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009595 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003821 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005473 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (+) 1089 | 0.002582 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003507 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005365 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008654 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006776 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008654 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006907 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | -0.002968 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004895 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006776 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003821 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005473 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (+) 1039 | 0.002582 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003507 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006908 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007062 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005563 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.002604 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009774 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009595 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006275 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.005365 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003094 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003753 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.004122 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004973 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003181 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004669 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005121 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.002789 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003638 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.003334 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003094 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006797 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003753 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.004021 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003646 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.002789 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006797 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003638 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003334 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004974 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004669 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005121 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004022 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.004122 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003646 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.002579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1474 % / 0.3408 %
|
||
|
||
||T1||/||T2|| : 14.2769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.698718 |
|
||
| 7 6 | 1 1 | 8 | | -0.698714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.004931 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | -0.003096 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | 0.003579 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | -0.007830 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002903 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004350 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.006027 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002903 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004350 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | 0.002807 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | 0.002807 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | 0.004931 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | -0.006026 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | 0.002903 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | -0.004350 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | -0.002903 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | 0.004350 |
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 201 | 0.003151 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | -0.004575 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | 0.003585 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | -0.003708 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | 0.003708 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.003096 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003579 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.007830 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.002807 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002807 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.003708 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.004575 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.003585 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003708 |
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.004182 |
|
||
| 8 5 6 6 | 1 3 1 1 | 13 15 | (-) 279 | -0.004661 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (+) 298 | 0.004251 |
|
||
| 8 5 6 6 | 1 4 1 1 | 13 16 | (-) 298 | -0.002988 |
|
||
| 5 5 7 6 | 1 2 1 1 | 14 14 | (-) 261 | -0.004662 |
|
||
| 5 5 7 6 | 2 2 1 1 | 15 14 | (-) 262 | -0.002989 |
|
||
| 5 5 7 6 | 2 3 1 1 | 15 15 | (-) 281 | 0.004204 |
|
||
| 5 5 7 6 | 1 4 1 1 | 14 16 | (-) 299 | 0.004204 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | 0.005519 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | -0.006081 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | 0.005698 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.006081 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.005519 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.005698 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | (-) 528 | -0.002953 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.011453 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | -0.007284 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | 0.006578 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | 0.006899 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | 0.010046 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | -0.005525 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | -0.005316 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | 0.003181 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | -0.004140 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | 0.003476 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | (-) 526 | 0.002953 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | 0.003171 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | -0.005154 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | -0.002953 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003181 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004140 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003476 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003171 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.005154 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.002953 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.006899 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.010046 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005525 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.007284 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011453 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006578 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.005315 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | 0.003172 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003172 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | -0.006627 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (+) 1087 | -0.003189 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005191 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006944 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005711 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | 0.010407 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | -0.010224 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.004095 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005818 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003703 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.005670 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009461 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.007174 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | -0.009461 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.008762 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (+) 1037 | 0.003189 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | -0.005191 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | 0.007174 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | -0.004095 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | 0.005818 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | 0.003704 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | 0.008762 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | -0.006944 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | 0.005711 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010407 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010225 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006627 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | 0.005670 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | -0.003579 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | 0.004276 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | 0.003330 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | -0.006280 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | -0.004094 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | 0.005580 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | 0.005847 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | 0.002989 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | 0.004165 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | -0.003967 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003579 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | -0.007817 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004276 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | -0.004589 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | 0.004264 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.002989 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.007817 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.004165 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.003967 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.006280 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.005580 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005847 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.004590 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003330 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.004264 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.004094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.002795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.7641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3067 % / 0.6777 %
|
||
|
||
||T1||/||T2|| : 10.0293
|
||
|
||
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 | | 0.692330 |
|
||
| 3 2 | 1 1 | 3 | | 0.692343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 1 1 | 7 1 | (-) 7 | 0.004123 |
|
||
| 1 2 3 1 | 5 1 1 1 | 10 1 | (-) 10 | -0.005509 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (-) 13 | 0.004614 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.004996 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.004847 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | -0.004224 |
|
||
| 5 2 7 1 | 2 1 1 1 | 15 1 | (+) 15 | -0.003997 |
|
||
| 5 2 7 1 | 3 1 1 1 | 16 1 | (-) 16 | 0.004105 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.019072 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 5 | (-) 77 | 0.005509 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 8 | (-) 134 | 0.004123 |
|
||
| 1 1 3 2 | 2 3 1 1 | 7 7 | (-) 121 | -0.003982 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (+) 139 | -0.005480 |
|
||
| 1 1 3 2 | 1 4 1 1 | 6 8 | (-) 139 | -0.003982 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005811 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005811 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (-) 248 | -0.004614 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.004996 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.004847 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | 0.004223 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.019071 |
|
||
| 3 5 1 6 | 1 4 1 1 | 1 16 | (+) 286 | -0.003998 |
|
||
| 3 5 1 6 | 1 5 1 1 | 1 17 | (-) 305 | 0.004105 |
|
||
| 3 1 2 1 | 2 1 1 2 | 4 6 | (-) 420 | 0.007338 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (-) 430 | -0.011129 |
|
||
| 3 1 2 1 | 1 5 1 2 | 3 10 | (+) 463 | -0.004144 |
|
||
| 3 1 2 1 | 1 5 1 2 | 3 10 | (-) 463 | 0.004596 |
|
||
| 3 1 2 1 | 2 5 1 2 | 4 10 | (-) 464 | 0.004268 |
|
||
| 2 1 3 1 | 1 5 1 1 | 5 5 | (+) 410 | 0.004304 |
|
||
| 2 1 3 1 | 2 1 1 2 | 6 6 | (-) 422 | 0.006489 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.014769 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (-) 432 | -0.008779 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.006468 |
|
||
| 7 1 6 1 | 1 1 1 2 | 8 6 | (-) 424 | 0.005378 |
|
||
| 7 1 6 1 | 2 4 1 2 | 9 9 | (+) 458 | 0.004305 |
|
||
| 7 1 6 1 | 1 5 1 2 | 8 10 | (-) 468 | 0.006488 |
|
||
| 6 1 7 1 | 1 5 1 1 | 10 5 | (+) 415 | -0.004144 |
|
||
| 6 1 7 1 | 1 5 1 1 | 10 5 | (-) 415 | 0.004596 |
|
||
| 6 1 7 1 | 2 5 1 1 | 11 5 | (-) 416 | 0.004268 |
|
||
| 6 1 7 1 | 1 5 1 2 | 10 10 | (-) 470 | 0.007338 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 11 | (-) 472 | 0.005378 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.014769 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (-) 478 | -0.008780 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (-) 480 | -0.011129 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.006469 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (+) 540 | 0.005738 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006316 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.011972 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.011971 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (+) 590 | 0.005738 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006316 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.005832 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005022 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.008645 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.006991 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.010525 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.010473 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.004771 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005932 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.006258 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.008581 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006532 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.008582 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006038 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005022 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006532 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.004771 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005932 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006038 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.008645 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.006991 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.010525 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.010473 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.005832 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.006259 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.008961 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.009556 |
|
||
| 8 1 1 5 | 1 1 2 1 | 2 17 | (-) 1164 | -0.005677 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.014680 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.015228 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.009151 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.010234 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.012543 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.009715 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (-) 1179 | 0.011872 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.008960 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.019121 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.009556 |
|
||
| 3 1 6 5 | 1 5 1 1 | 8 21 | (-) 1214 | -0.005677 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.018020 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.011590 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.019120 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.009714 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (-) 1229 | 0.011871 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.015229 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.010234 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.012543 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.018018 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.014680 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.011590 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.009151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.003969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
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 1.1431979048 31.1079974166
|
||
2 1.2406667975 33.7602609029
|
||
3 1.3552835145 36.8791404253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.093857493537087
|
||
@@ 5 2 -196.996388600892345
|
||
@@ 5 3 -196.881771883921004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6109 %
|
||
|
||
Double Excitation Contribution : 1.3891 %
|
||
|
||
||T1||/||T2|| : 8.4255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.700928 |
|
||
| 3 7 | 1 1 | 24 | | -0.700928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 2 2 1 1 | 2 22 | 527 | 0.025006 |
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.034159 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.034159 |
|
||
| 2 7 6 7 | 2 1 1 1 | 23 23 | 573 | -0.025006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
Printed all double excitations greater than 0.023572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3637 %
|
||
|
||
Double Excitation Contribution : 1.6363 %
|
||
|
||
||T1||/||T2|| : 7.7532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.691458 |
|
||
| 3 7 | 1 1 | 24 | | 0.691458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.036131 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029118 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029118 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.036131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.198357
|
||
|
||
Printed all double excitations greater than 0.025584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.8791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6984 %
|
||
|
||
Double Excitation Contribution : 2.3016 %
|
||
|
||
||T1||/||T2|| : 6.5152
|
||
|
||
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 | | 0.980811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.042289 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.058466 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.037896 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.037896 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.037657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.197685
|
||
|
||
Printed all double excitations greater than 0.030342
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
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 1.0538324547 28.6762398182
|
||
2 1.1048811221 30.0653447203
|
||
3 1.2988050466 35.3422831367
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.183222943660610
|
||
@@ 5 2 -197.132174276257899
|
||
@@ 5 3 -196.938250351783694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1337 % / 0.2567 %
|
||
|
||
||T1||/||T2|| : 15.9724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693939 |
|
||
| 3 7 | 1 1 | 24 | | 0.693939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.013396 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.013396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199609
|
||
|
||
|
||
Printed all double excitations greater than 0.012497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1478 % / 0.3119 %
|
||
|
||
||T1||/||T2|| : 14.7150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.702292 |
|
||
| 3 7 | 1 1 | 24 | | 0.702292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.014223 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.014223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199540
|
||
|
||
|
||
Printed all double excitations greater than 0.013560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2903 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2567 % / 0.4530 %
|
||
|
||
||T1||/||T2|| : 11.8280
|
||
|
||
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 | | 0.975876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.017004 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018454 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.018316 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018454 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.018316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.016849
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1120947444 30.2616373675
|
||
2 1.3737404938 37.3813803826
|
||
3 1.4709429340 40.0263933269
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.124960653986193
|
||
@@ 6 2 -196.863314904539038
|
||
@@ 6 3 -196.766112464415102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2762 %
|
||
|
||
Double Excitation Contribution : 1.7238 %
|
||
|
||
||T1||/||T2|| : 7.5506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.982381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | 138 | -0.030645 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.034103 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.040666 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.033167 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.029041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
Printed all double excitations greater than 0.026259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2763 %
|
||
|
||
Double Excitation Contribution : 1.7237 %
|
||
|
||
||T1||/||T2|| : 7.5508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.963424 |
|
||
| 5 2 | 1 1 | 5 | | 0.212768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 2 1 1 | 14 6 | 139 | -0.026969 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.027021 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.029788 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.032032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
Printed all double excitations greater than 0.026258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7285 %
|
||
|
||
Double Excitation Contribution : 3.2715 %
|
||
|
||
||T1||/||T2|| : 5.4375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 5 | | 0.949295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.037598 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.052855 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.054778 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.044995 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.048216 |
|
||
| 5 1 2 1 | 1 2 1 2 | 5 7 | 594 | 0.041008 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.044547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.196701
|
||
|
||
Printed all double excitations greater than 0.036175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1028547013 30.0102030052
|
||
2 1.3131180879 35.7317608037
|
||
3 1.4400796248 39.1865599628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.134200697061090
|
||
@@ 6 2 -196.923937310447712
|
||
@@ 6 3 -196.796975773595960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 0.3654 %
|
||
|
||
||T1||/||T2|| : 13.8941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.988240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 1 2 1 1 | 13 6 | (-) 138 | -0.015208 |
|
||
| 2 1 5 1 | 1 2 1 2 | 12 7 | (+) 601 | 0.015004 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.018947 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (+) 810 | 0.014409 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.016646 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.014469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.3667 %
|
||
|
||
||T1||/||T2|| : 13.5451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.927149 |
|
||
| 5 2 | 1 1 | 5 | | 0.339737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.014729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.014725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3517 % / 0.7454 %
|
||
|
||
||T1||/||T2|| : 9.4944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | -0.328548 |
|
||
| 5 2 | 1 1 | 5 | | 0.909170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027161 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.026791 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.024065 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.021490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020949
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1120947444 30.2616373675
|
||
2 1.3737404938 37.3813803826
|
||
3 1.4709429340 40.0263933269
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.124960653986193
|
||
@@ 7 2 -196.863314904539038
|
||
@@ 7 3 -196.766112464415102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2762 %
|
||
|
||
Double Excitation Contribution : 1.7238 %
|
||
|
||
||T1||/||T2|| : 7.5506
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.982381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | 139 | -0.030645 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.034103 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.029041 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.033167 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.040666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
Printed all double excitations greater than 0.026259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2763 %
|
||
|
||
Double Excitation Contribution : 1.7237 %
|
||
|
||
||T1||/||T2|| : 7.5508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.963424 |
|
||
| 5 3 | 1 1 | 6 | | 0.212768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 1 1 1 1 | 15 6 | 140 | -0.026969 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.027021 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.029788 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.032032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.198269
|
||
|
||
Printed all double excitations greater than 0.026258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.0264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7285 %
|
||
|
||
Double Excitation Contribution : 3.2715 %
|
||
|
||
||T1||/||T2|| : 5.4375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 6 | | 0.949295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.037598 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.052855 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.054778 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.044995 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.044547 |
|
||
| 5 1 3 1 | 3 3 1 2 | 8 8 | 825 | 0.041008 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.048216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.196701
|
||
|
||
Printed all double excitations greater than 0.036175
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1028547013 30.0102030052
|
||
2 1.3131180879 35.7317608037
|
||
3 1.4400796248 39.1865599628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.134200697061090
|
||
@@ 7 2 -196.923937310447712
|
||
@@ 7 3 -196.796975773595960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 0.3654 %
|
||
|
||
||T1||/||T2|| : 13.8941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.988240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 1 1 1 | 14 6 | (-) 139 | -0.015208 |
|
||
| 6 7 1 6 | 1 2 1 1 | 1 9 | (+) 628 | -0.014409 |
|
||
| 1 1 7 1 | 3 3 1 2 | 17 8 | (+) 834 | 0.015004 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.014469 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.016646 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.018947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.014358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1754 % / 0.3667 %
|
||
|
||
||T1||/||T2|| : 13.5451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.927149 |
|
||
| 5 3 | 1 1 | 6 | | 0.339737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.014729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.014725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3517 % / 0.7454 %
|
||
|
||
||T1||/||T2|| : 9.4944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | -0.328548 |
|
||
| 5 3 | 1 1 | 6 | | 0.909170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027161 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.026791 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.024065 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.021490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020949
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1410630132 31.0499040604
|
||
2 1.1431983200 31.1080087149
|
||
3 2.0691556380 56.3045890567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.095992385160713
|
||
@@ 8 2 -197.093857078333798
|
||
@@ 8 3 -196.167899760344369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6427 %
|
||
|
||
Double Excitation Contribution : 1.3573 %
|
||
|
||
||T1||/||T2|| : 8.5250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.700652 |
|
||
| 3 6 | 1 1 | 8 | | 0.700653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010891 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.010891 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007173 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007173 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.007764 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.004819 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | -0.004820 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012252 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012252 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008656 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008657 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007764 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.005129 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021520 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021520 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015237 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015236 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.005129 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016512 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013640 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008548 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.009609 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013639 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016513 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009610 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.008547 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013840 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013840 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.007986 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.007985 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.005306 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.017816 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.016357 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010482 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.005306 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.016358 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.017816 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.005969 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008408 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.005968 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011887 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011886 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | 0.008407 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014798 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012416 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014798 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.012416 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010482 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009357 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.009357 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.009871 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.008966 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.004746 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.008966 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.009940 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.007749 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.009940 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006352 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.006368 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006235 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005902 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005533 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.005902 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005533 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.006992 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006364 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006992 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007566 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.004946 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.005150 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.007566 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.005358 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.005358 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009871 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004746 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008966 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008966 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007749 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009940 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.009940 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.006352 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.005902 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.005533 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.006369 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006235 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.005902 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.005533 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.006364 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.006992 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.006992 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.004946 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.005151 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005358 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.007566 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.007566 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.005358 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.018710 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.012830 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.015230 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005306 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014289 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007336 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.005870 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005306 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011359 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005969 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.005306 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.005870 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.005306 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.011359 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.005969 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.015231 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.014289 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.012831 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.018710 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.007336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
Printed all double excitations greater than 0.004660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6109 %
|
||
|
||
Double Excitation Contribution : 1.3891 %
|
||
|
||
||T1||/||T2|| : 8.4255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.700922 |
|
||
| 3 6 | 1 1 | 8 | | 0.700934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.010967 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.010967 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007286 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007286 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.007817 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | 30 | 0.004896 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | 32 | 0.004896 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012343 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012343 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008784 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.008784 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.007817 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.005168 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021672 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021672 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015463 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015463 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.005169 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016740 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013717 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.008505 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.009780 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013718 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.016740 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.009780 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.008504 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013925 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013925 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.008124 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.008123 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020630 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.017461 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011044 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017461 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.020629 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | -0.008831 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.007792 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.007790 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.008829 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014893 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.012596 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014893 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.012596 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011044 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009504 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009503 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005002 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.009881 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.008829 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.004747 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.008964 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.007825 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.007762 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.009948 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.006357 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.006378 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006236 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.005909 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.005536 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.004773 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.006984 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.006334 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.006828 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.007566 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.006401 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.005525 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007274 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007778 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.005105 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.005366 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005002 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.009881 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.004746 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.008964 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.008829 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.007763 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.009948 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.007825 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.006357 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.004773 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.006378 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006236 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.005909 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.005536 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.006334 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.006828 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.006984 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.006403 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.007276 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.005525 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.007778 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.005366 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | 0.005105 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.007566 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.018976 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015974 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.014420 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.005311 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.014257 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.007347 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.005882 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.005313 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.011379 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.005973 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.005311 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.005883 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.005313 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.011379 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.005973 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.014421 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.014257 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.015974 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.018977 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.007347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
Printed all double excitations greater than 0.004714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 56.3046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2601 %
|
||
|
||
Double Excitation Contribution : 2.7399 %
|
||
|
||
||T1||/||T2|| : 5.9580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | 0.696192 |
|
||
| 7 2 | 1 1 | 3 | | -0.696455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | 0.036031 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.036018 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.038146 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.038130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
Printed all single excitations greater than 0.197241
|
||
|
||
Printed all double excitations greater than 0.033105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1048810350 30.0653423501
|
||
2 1.1426269404 31.0924606849
|
||
3 2.0433766881 55.6031081460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.132174363360434
|
||
@@ 8 2 -197.094428457938079
|
||
@@ 8 3 -196.193678710261196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5403 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1478 % / 0.3119 %
|
||
|
||
||T1||/||T2|| : 14.7149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702291 |
|
||
| 3 6 | 1 1 | 8 | | 0.702292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005320 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005320 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | -0.002999 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003393 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.002999 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003393 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003804 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005982 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005982 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003652 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004119 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003652 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004119 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003804 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010488 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010488 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.007241 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007226 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007241 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007225 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008079 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006562 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.004477 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.003996 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004689 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.005450 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006562 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008079 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.004689 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.003996 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006773 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006773 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003991 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.003745 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003990 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.003745 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008205 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006623 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004483 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005025 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006624 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.008204 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006024 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.005444 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.005444 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011170 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006024 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007201 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005819 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.006037 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005639 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007201 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005819 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006038 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005025 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004214 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004215 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003319 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.002897 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004269 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010670 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | -0.002810 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004910 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004467 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006183 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002890 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004370 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003041 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004940 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004909 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004830 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003300 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003891 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003167 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003109 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.002926 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.002754 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003389 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003160 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003500 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.002913 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005087 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.003771 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003319 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.002897 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004269 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010670 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002810 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.004910 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.006183 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | -0.002890 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004370 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004467 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.004909 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.004830 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.003300 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.003891 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003041 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.004940 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003167 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.002926 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.002755 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003109 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003159 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003500 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003389 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.002913 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.003771 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005450 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004476 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002938 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.009618 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | -0.002938 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.006383 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005639 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.011170 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.007369 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005535 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004483 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.003632 |
|
||
| 3 5 6 5 | 2 2 1 1 | 9 16 | (+) 1171 | -0.002783 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.002906 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.005625 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.002974 |
|
||
| 8 6 1 6 | 1 1 2 1 | 2 21 | (+) 1219 | -0.002782 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002906 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005625 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002974 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007369 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005534 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.006383 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009618 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199540
|
||
|
||
|
||
Printed all double excitations greater than 0.002712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.3409 %
|
||
|
||
||T1||/||T2|| : 14.0271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703685 |
|
||
| 3 6 | 1 1 | 8 | | -0.703685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005472 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005472 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (+) 8 | 0.003103 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003605 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (+) 10 | -0.003103 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003605 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003900 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006155 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006155 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003777 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004351 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003777 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004350 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.003900 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010813 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010813 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007675 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007659 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007675 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007659 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008375 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006775 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.004561 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | -0.004176 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004953 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.005738 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006775 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008375 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004953 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.004176 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.006954 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006954 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004218 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | 0.004015 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004218 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.004015 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.009814 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.007358 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005190 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005488 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.007359 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009814 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.002998 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.006515 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.002998 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | 0.003689 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.003689 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011881 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006515 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007396 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.006220 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.006277 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005813 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007397 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.006220 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.006277 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005488 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004483 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004483 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | -0.003426 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.002976 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.004397 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010996 |
|
||
| 6 1 1 3 | 1 2 1 1 | 1 7 | (+) 390 | 0.002879 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.004959 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004426 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.006359 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (+) 492 | 0.002925 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004426 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.003927 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.004999 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.004895 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.003349 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.003927 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003189 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003135 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003425 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003180 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003425 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.003986 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.003209 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.004158 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.004971 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.003656 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.005177 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.003899 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003426 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.002975 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004397 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010996 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 8 | (+) 770 | -0.002879 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.004959 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.006359 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (+) 852 | 0.002925 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004426 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004426 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.004999 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.004895 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.003349 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.003927 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.003927 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003189 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003135 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003180 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003425 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003425 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003212 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003657 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003899 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.005738 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.004561 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 1152 | -0.002925 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.009940 |
|
||
| 7 5 2 5 | 1 1 1 1 | 3 15 | (+) 1154 | 0.002925 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.008041 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005813 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011880 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.007114 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005585 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005190 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.003686 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.002949 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.005707 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.002998 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.002949 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.005706 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.002998 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.007114 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005585 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008041 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.009940 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.003686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199494
|
||
|
||
|
||
Printed all double excitations greater than 0.002844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.6031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0151 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3043 % / 0.6806 %
|
||
|
||
||T1||/||T2|| : 10.0267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | 0.701254 |
|
||
| 7 2 | 1 1 | 3 | | 0.701212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005075 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005075 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.008585 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.008586 |
|
||
| 5 4 1 1 | 5 1 1 2 | 5 2 | (-) 30 | 0.005437 |
|
||
| 5 4 1 1 | 1 1 2 2 | 7 2 | (-) 32 | 0.005437 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.005916 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.005916 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.004478 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.009113 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.004479 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.009114 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.004939 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010870 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010871 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.018210 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.018254 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.018209 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.018253 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | 0.004938 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.007119 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.007594 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (-) 140 | 0.012815 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.010557 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.012817 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.007593 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.007119 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.010558 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | (-) 164 | 0.012815 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.005909 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.005910 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.009275 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (-) 195 | -0.011433 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.009275 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (-) 197 | -0.011433 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.007823 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.008156 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.008846 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.009651 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.008158 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (+) 258 | -0.006865 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.007821 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.016215 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.019147 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.019150 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.015395 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.016221 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.006430 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005512 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.007088 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.006089 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.006430 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005512 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.007088 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.009650 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.011125 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.011127 |
|
||
| 5 3 2 1 | 1 1 1 1 | 5 1 | (-) 280 | -0.005450 |
|
||
| 5 3 2 1 | 4 1 1 1 | 8 1 | (-) 283 | -0.004320 |
|
||
| 2 3 5 1 | 2 1 1 1 | 13 1 | (-) 288 | -0.003977 |
|
||
| 1 3 6 1 | 1 1 1 1 | 14 1 | (-) 289 | 0.004827 |
|
||
| 1 3 6 1 | 2 1 1 1 | 15 1 | (-) 290 | -0.004441 |
|
||
| 1 3 6 1 | 4 1 1 1 | 17 1 | (-) 292 | -0.004078 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004485 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010893 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005798 |
|
||
| 5 2 3 1 | 2 1 1 1 | 7 1 | (-) 643 | 0.004320 |
|
||
| 5 2 3 1 | 5 1 1 1 | 10 1 | (-) 646 | -0.005449 |
|
||
| 3 2 5 1 | 2 1 1 1 | 13 1 | (-) 649 | 0.004827 |
|
||
| 4 2 6 1 | 1 1 1 1 | 14 1 | (-) 650 | -0.004441 |
|
||
| 1 2 7 1 | 2 1 1 1 | 16 1 | (-) 652 | 0.004077 |
|
||
| 1 2 7 1 | 5 1 1 1 | 19 1 | (-) 655 | -0.003977 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004485 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010894 |
|
||
| 5 1 3 2 | 2 4 1 1 | 7 8 | (+) 776 | 0.004456 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005797 |
|
||
| 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 1056 | 0.008704 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 1066 | -0.010686 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (+) 1099 | -0.004583 |
|
||
| 7 1 2 1 | 1 5 1 2 | 3 10 | (-) 1099 | 0.006648 |
|
||
| 6 1 3 1 | 1 5 1 1 | 5 5 | (+) 1046 | 0.004023 |
|
||
| 6 1 3 1 | 2 1 1 2 | 6 6 | (-) 1058 | 0.007230 |
|
||
| 6 1 3 1 | 1 2 1 2 | 5 7 | (-) 1068 | -0.008287 |
|
||
| 3 1 6 1 | 1 1 1 2 | 8 6 | (-) 1060 | 0.007093 |
|
||
| 3 1 6 1 | 2 4 1 2 | 9 9 | (+) 1094 | 0.004024 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.012818 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (-) 1104 | 0.007231 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (+) 1051 | -0.004583 |
|
||
| 2 1 7 1 | 1 5 1 1 | 10 5 | (-) 1051 | 0.006647 |
|
||
| 2 1 7 1 | 1 5 1 2 | 10 10 | (-) 1106 | 0.008705 |
|
||
| 8 2 1 2 | 1 1 1 1 | 1 11 | (-) 1108 | 0.007094 |
|
||
| 4 2 5 2 | 1 1 1 1 | 7 11 | (-) 1114 | -0.008287 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (-) 1116 | -0.010686 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (+) 1176 | 0.006865 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.006089 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.015384 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.008845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199013
|
||
|
||
|
||
Printed all double excitations greater than 0.003970
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.2370553983761852
|
||
Iter. 1: Coupled cluster CCSD energy : -198.2418996520623296
|
||
Iter. 2: Coupled cluster CCSD energy : -198.2450681172880707
|
||
Iter. 3: Coupled cluster CCSD energy : -198.2451020511311413
|
||
Iter. 4: Coupled cluster CCSD energy : -198.2451272251823866
|
||
Iter. 5: Coupled cluster CCSD energy : -198.2451291529613684
|
||
Iter. 6: Coupled cluster CCSD energy : -198.2451287071836248
|
||
Iter. 7: Coupled cluster CCSD energy : -198.2451286958894059
|
||
Iter. 8: Coupled cluster CCSD energy : -198.2451286905824759
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.245128690582
|
||
Final 2-norm of the CC vector function: 4.01631597D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.8968957986
|
||
|
||
Total RSTAR energy: -198.2370553984
|
||
|
||
Total CCSD energy: -198.2451286906
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3931882254 37.9105800795
|
||
2 1.5071218153 41.0108707664
|
||
3 1.6196906469 44.0740244936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.851940465134106
|
||
@@ 1 2 -196.738006875315932
|
||
@@ 1 3 -196.625438043700797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3569 %
|
||
|
||
Double Excitation Contribution : 1.6431 %
|
||
|
||
||T1||/||T2|| : 7.7368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.695961 |
|
||
| 7 7 | 1 1 | 23 | | -0.695961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.027516 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.027516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.198350
|
||
|
||
Printed all double excitations greater than 0.025637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.0109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2832 %
|
||
|
||
Double Excitation Contribution : 3.7168 %
|
||
|
||
||T1||/||T2|| : 5.0897
|
||
|
||
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 | | 0.273802 |
|
||
| 5 5 | 1 1 | 15 | | 0.548510 |
|
||
| 6 6 | 1 1 | 21 | | 0.528442 |
|
||
| 7 7 | 1 1 | 23 | | 0.528442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.060052 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.046644 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.060052 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.046644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.196248
|
||
|
||
Printed all double excitations greater than 0.038558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 44.0740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8199 %
|
||
|
||
Double Excitation Contribution : 5.1801 %
|
||
|
||
||T1||/||T2|| : 4.2784
|
||
|
||
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 | | -0.246948 |
|
||
| 3 3 | 1 1 | 13 | | -0.246948 |
|
||
| 5 5 | 1 1 | 15 | | 0.750235 |
|
||
| 6 6 | 1 1 | 21 | | -0.353910 |
|
||
| 7 7 | 1 1 | 23 | | -0.353910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.082736 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.082736 |
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | 781 | -0.056774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.194751
|
||
|
||
Printed all double excitations greater than 0.045520
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2703275307 34.5673705094
|
||
2 1.3407199314 36.4828451703
|
||
3 1.5192235187 41.3401748677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.974801159918059
|
||
@@ 1 2 -196.904408759218910
|
||
@@ 1 3 -196.725905171897580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.5674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1336 % / 0.1967 %
|
||
|
||
||T1||/||T2|| : 17.3716
|
||
|
||
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 | | -0.218487 |
|
||
| 6 6 | 1 1 | 21 | | 0.655450 |
|
||
| 7 7 | 1 1 | 23 | | 0.655450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
|
||
Printed all single excitations greater than 0.199669
|
||
|
||
|
||
Printed all double excitations greater than 0.011494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1098 % / 0.3484 %
|
||
|
||
||T1||/||T2|| : 14.7392
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.690937 |
|
||
| 7 7 | 1 1 | 23 | | 0.690937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199541
|
||
|
||
|
||
Printed all double excitations greater than 0.013538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.3402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1817 % / 0.7043 %
|
||
|
||
||T1||/||T2|| : 10.5771
|
||
|
||
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 | | 0.426909 |
|
||
| 5 5 | 1 1 | 15 | | 0.853980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.023812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.199112
|
||
|
||
|
||
Printed all double excitations greater than 0.018825
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7961138437 21.6633596750
|
||
2 1.4169410091 38.5569262002
|
||
3 1.7191016110 46.7791344322
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.449014846912064
|
||
@@ 2 2 -196.828187681529556
|
||
@@ 2 3 -196.526027079606024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6653 %
|
||
|
||
Double Excitation Contribution : 2.3347 %
|
||
|
||
||T1||/||T2|| : 6.4677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.982524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.047081 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.038535 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.030981 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.054369 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.031059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197651
|
||
|
||
Printed all double excitations greater than 0.030560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3752 %
|
||
|
||
Double Excitation Contribution : 2.6248 %
|
||
|
||
||T1||/||T2|| : 6.0909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.973934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.055898 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.039414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.032402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8337 %
|
||
|
||
Double Excitation Contribution : 2.1663 %
|
||
|
||
||T1||/||T2|| : 6.7203
|
||
|
||
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 | | 0.975200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.033466 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.037902 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.030593 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.053194 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
Printed all double excitations greater than 0.029436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7459194786 20.2975015212
|
||
2 1.3602007680 37.0129456996
|
||
3 1.6848929078 45.8482682679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.499209212007486
|
||
@@ 2 2 -196.884927922622836
|
||
@@ 2 3 -196.560235782742723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 0.5100 %
|
||
|
||
||T1||/||T2|| : 12.0624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.983851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.026205 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.017200 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.018543 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.017610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.016524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1857 % / 0.6333 %
|
||
|
||
||T1||/||T2|| : 11.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.978878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.022025 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019293 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.020824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 0.4717 %
|
||
|
||
||T1||/||T2|| : 12.8815
|
||
|
||
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 | | 0.966830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.016865 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.022717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.015480
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7961138437 21.6633596750
|
||
2 1.4169410091 38.5569262002
|
||
3 1.7191016110 46.7791344322
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.449014846912064
|
||
@@ 3 2 -196.828187681529556
|
||
@@ 3 3 -196.526027079606024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6653 %
|
||
|
||
Double Excitation Contribution : 2.3347 %
|
||
|
||
||T1||/||T2|| : 6.4677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.982524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.030981 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.054369 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.038535 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.047081 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.031059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197651
|
||
|
||
Printed all double excitations greater than 0.030560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3752 %
|
||
|
||
Double Excitation Contribution : 2.6248 %
|
||
|
||
||T1||/||T2|| : 6.0909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.973934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.039414 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.055898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.032402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8337 %
|
||
|
||
Double Excitation Contribution : 2.1663 %
|
||
|
||
||T1||/||T2|| : 6.7203
|
||
|
||
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 | | 0.975200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.033466 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.037902 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031074 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.053194 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.030593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.197822
|
||
|
||
Printed all double excitations greater than 0.029436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7459194786 20.2975015212
|
||
2 1.3602007680 37.0129456996
|
||
3 1.6848929078 45.8482682679
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.499209212007486
|
||
@@ 3 2 -196.884927922622836
|
||
@@ 3 3 -196.560235782742694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1726 % / 0.5100 %
|
||
|
||
||T1||/||T2|| : 12.0624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.983851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.018543 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.026205 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.017200 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.017610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199316
|
||
|
||
|
||
Printed all double excitations greater than 0.016524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1857 % / 0.6333 %
|
||
|
||
||T1||/||T2|| : 11.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.978878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.022025 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019293 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.020824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1274 % / 0.4717 %
|
||
|
||
||T1||/||T2|| : 12.8815
|
||
|
||
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 | | 0.966830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.016865 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.022717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.015480
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3819952403 37.6060034605
|
||
2 1.3931871817 37.9105516769
|
||
3 1.8099814447 49.2521005055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.863133450269117
|
||
@@ 4 2 -196.851941508908027
|
||
@@ 4 3 -196.435147245849578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3749 %
|
||
|
||
Double Excitation Contribution : 1.6251 %
|
||
|
||
||T1||/||T2|| : 7.7803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.693562 |
|
||
| 7 6 | 1 1 | 8 | | 0.693562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011042 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005354 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005562 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005624 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009853 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005133 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009853 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005410 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005410 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006723 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006723 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011042 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005133 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009853 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009853 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012253 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011632 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011632 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005354 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005562 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005624 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005410 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005410 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006723 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006723 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011632 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012253 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011632 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007287 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007287 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007877 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007287 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007287 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007877 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007877 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007877 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006160 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005168 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005168 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006665 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006160 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006665 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007644 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.023755 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017051 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.023755 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006160 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012864 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014044 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.009015 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006183 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007644 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012381 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005168 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007644 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006160 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.009015 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006183 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012381 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005168 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007644 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.023755 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012864 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017051 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.023755 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014044 |
|
||
| 7 6 1 1 | 2 1 2 2 | 4 3 | 667 | 0.005224 |
|
||
| 7 6 1 1 | 1 2 2 2 | 3 4 | 685 | -0.005224 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007599 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006731 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006731 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006690 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007132 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007132 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007599 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005212 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006731 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007132 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006690 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006731 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007132 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005212 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.007846 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.007846 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.007846 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.007846 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.012893 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010176 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.015897 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011058 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.019513 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011707 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007433 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.013856 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.018982 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013330 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.018982 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.013856 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010176 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013330 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011707 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007433 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.013856 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.015897 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011058 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.019513 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.012893 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.013856 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.006604 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.008795 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.006754 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.007123 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010345 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.009740 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.005524 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.006604 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.015396 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.008795 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.007123 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008373 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.009740 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.015396 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.005524 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.007123 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010345 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.007123 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.006754 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.198368
|
||
|
||
Printed all double excitations greater than 0.005099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0955 %
|
||
|
||
Double Excitation Contribution : 1.9045 %
|
||
|
||
||T1||/||T2|| : 7.1768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.695040 |
|
||
| 7 6 | 1 1 | 8 | | 0.695040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.030666 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.030666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.198086
|
||
|
||
Printed all double excitations greater than 0.027601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 49.2521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1097 %
|
||
|
||
Double Excitation Contribution : 7.8903 %
|
||
|
||
||T1||/||T2|| : 3.4167
|
||
|
||
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 | | 0.675367 |
|
||
| 3 2 | 1 1 | 3 | | 0.675367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.174114 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.070169 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | -0.070168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.191948
|
||
|
||
Printed all double excitations greater than 0.056179
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3407180956 36.4827952172
|
||
2 1.3812622992 37.5860591196
|
||
3 1.7883022374 48.6621792667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.904410594961462
|
||
@@ 4 2 -196.863866391334000
|
||
@@ 4 3 -196.456826453136614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1098 % / 0.3484 %
|
||
|
||
||T1||/||T2|| : 14.7387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.690937 |
|
||
| 7 6 | 1 1 | 8 | | 0.690937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005344 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002741 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002839 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003050 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003236 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006347 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002782 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002785 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004929 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.004958 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (+) 144 | 0.002734 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004500 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002714 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002907 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003399 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005344 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.004958 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (+) 197 | -0.002734 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004500 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002785 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004929 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.005726 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004495 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003917 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005753 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002741 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002839 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003050 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003236 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006347 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002782 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002714 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003399 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002907 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005753 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.005726 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004495 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003917 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003586 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003586 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003899 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003920 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003899 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004419 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003182 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004711 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003182 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004419 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004711 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.011866 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008480 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005906 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007381 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003061 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008120 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005784 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007181 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.003036 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004618 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003317 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003214 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002972 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006393 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003799 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003061 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.003036 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004618 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003317 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003214 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002972 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006393 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003799 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007381 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008120 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005784 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008480 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.011866 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005906 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007181 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002772 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003704 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003325 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003570 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002772 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003704 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003325 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003570 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003849 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003271 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003849 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003006 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006377 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.004931 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.006923 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005185 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009027 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009438 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003364 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005548 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003629 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004358 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.009906 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006692 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.009906 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006847 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.004931 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006692 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003364 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005548 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003629 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006847 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.006923 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005185 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003006 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009027 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009438 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006377 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004358 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.002755 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.003938 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.003743 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003179 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004694 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004480 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.004811 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.002955 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.002755 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006503 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.003938 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003239 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.004811 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006503 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.002955 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.003743 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004694 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004480 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003239 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199541
|
||
|
||
|
||
Printed all double excitations greater than 0.002708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.5861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1267 % / 0.4622 %
|
||
|
||
||T1||/||T2|| : 12.9934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.697167 |
|
||
| 7 6 | 1 1 | 8 | | -0.697167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | 0.015420 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.015420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.015347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.6622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8295 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2599 % / 0.9106 %
|
||
|
||
||T1||/||T2|| : 9.1888
|
||
|
||
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 | | 0.690430 |
|
||
| 3 2 | 1 1 | 3 | | 0.690431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | (-) 1183 | 0.029181 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | (-) 1235 | 0.029181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.021638
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1412275299 31.0543807862
|
||
2 1.2399809207 33.7415972456
|
||
3 1.3567036397 36.9177839977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.103901160716418
|
||
@@ 5 2 -197.005147769905591
|
||
@@ 5 3 -196.888425050927566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2746 %
|
||
|
||
Double Excitation Contribution : 1.7254 %
|
||
|
||
||T1||/||T2|| : 7.5471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699528 |
|
||
| 3 7 | 1 1 | 24 | | -0.699528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.040659 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.040659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
Printed all single excitations greater than 0.198267
|
||
|
||
Printed all double excitations greater than 0.026271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0540 %
|
||
|
||
Double Excitation Contribution : 1.9460 %
|
||
|
||
||T1||/||T2|| : 7.0984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.690193 |
|
||
| 3 7 | 1 1 | 24 | | 0.690193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.040994 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.027976 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.027976 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.040994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
Printed all double excitations greater than 0.027900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3729 %
|
||
|
||
Double Excitation Contribution : 2.6271 %
|
||
|
||
||T1||/||T2|| : 6.0881
|
||
|
||
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 | | 0.978307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.051122 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.065243 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.035389 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.035389 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.039051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197355
|
||
|
||
Printed all double excitations greater than 0.032417
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0512735431 28.6066082921
|
||
2 1.1030084681 30.0143872122
|
||
3 1.2988230464 35.3427729372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.193855147445646
|
||
@@ 5 2 -197.142120222488359
|
||
@@ 5 3 -196.946305644149788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 0.2996 %
|
||
|
||
||T1||/||T2|| : 15.3103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693735 |
|
||
| 3 7 | 1 1 | 24 | | 0.693735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015092 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199575
|
||
|
||
|
||
Printed all double excitations greater than 0.013035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1275 % / 0.3790 %
|
||
|
||
||T1||/||T2|| : 14.0151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701866 |
|
||
| 3 7 | 1 1 | 24 | | 0.701866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.015935 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.014234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2185 % / 0.5253 %
|
||
|
||
||T1||/||T2|| : 11.5519
|
||
|
||
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 | | 0.974929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.019694 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.017911 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.017911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017249
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1061664331 30.1003198110
|
||
2 1.3699932801 37.2794135087
|
||
3 1.4693388954 39.9827452164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.138962257492068
|
||
@@ 6 2 -196.875135410524166
|
||
@@ 6 3 -196.775789795216724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5670 %
|
||
|
||
Double Excitation Contribution : 2.4330 %
|
||
|
||
||T1||/||T2|| : 6.3326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.978166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.039498 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.032234 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.053414 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.037246 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.033889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.197552
|
||
|
||
Printed all double excitations greater than 0.031196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7249 %
|
||
|
||
Double Excitation Contribution : 2.2751 %
|
||
|
||
||T1||/||T2|| : 6.5539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.957244 |
|
||
| 5 2 | 1 1 | 5 | | 0.228540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.033976 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.035564 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.041388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197712
|
||
|
||
Printed all double excitations greater than 0.030167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6291 %
|
||
|
||
Double Excitation Contribution : 4.3709 %
|
||
|
||
||T1||/||T2|| : 4.6774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | -0.207117 |
|
||
| 5 2 | 1 1 | 5 | | 0.938249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.058609 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.088992 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.055911 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.053984 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.055530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195580
|
||
|
||
Printed all double excitations greater than 0.041814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0981873113 29.8831968626
|
||
2 1.3092450983 35.6263713953
|
||
3 1.4392825590 39.1648707004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.146941379270999
|
||
@@ 6 2 -196.935883592265981
|
||
@@ 6 3 -196.805846131553466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4905 %
|
||
|
||
||T1||/||T2|| : 12.6273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.987242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.022879 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.019214 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.015789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.5052 %
|
||
|
||
||T1||/||T2|| : 12.0780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.923341 |
|
||
| 5 2 | 1 1 | 5 | | 0.348708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.017881 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.018683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2897 % / 0.9831 %
|
||
|
||
||T1||/||T2|| : 8.8072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | -0.341736 |
|
||
| 5 2 | 1 1 | 5 | | 0.901072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.026100 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.031646 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.038442 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.027783 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.023156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1061664331 30.1003198110
|
||
2 1.3699932801 37.2794135087
|
||
3 1.4693388954 39.9827452164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.138962257492068
|
||
@@ 7 2 -196.875135410524166
|
||
@@ 7 3 -196.775789795216724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5670 %
|
||
|
||
Double Excitation Contribution : 2.4330 %
|
||
|
||
||T1||/||T2|| : 6.3326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.978166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.032234 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.039498 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.033889 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.037246 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.053414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.197552
|
||
|
||
Printed all double excitations greater than 0.031196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7249 %
|
||
|
||
Double Excitation Contribution : 2.2751 %
|
||
|
||
||T1||/||T2|| : 6.5539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.957244 |
|
||
| 5 3 | 1 1 | 6 | | 0.228540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.033976 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.035564 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.041388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197712
|
||
|
||
Printed all double excitations greater than 0.030167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6291 %
|
||
|
||
Double Excitation Contribution : 4.3709 %
|
||
|
||
||T1||/||T2|| : 4.6774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | -0.207117 |
|
||
| 5 3 | 1 1 | 6 | | 0.938249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.058609 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.088992 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.055911 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.055530 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.053984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.195580
|
||
|
||
Printed all double excitations greater than 0.041814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0981873113 29.8831968626
|
||
2 1.3092450983 35.6263713953
|
||
3 1.4392825590 39.1648707004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.146941379270999
|
||
@@ 7 2 -196.935883592265981
|
||
@@ 7 3 -196.805846131553494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1327 % / 0.4905 %
|
||
|
||
||T1||/||T2|| : 12.6273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.987242 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018065 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.019214 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.022879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199376
|
||
|
||
|
||
Printed all double excitations greater than 0.015789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.5052 %
|
||
|
||
||T1||/||T2|| : 12.0780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.923341 |
|
||
| 5 3 | 1 1 | 6 | | 0.348708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.017881 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.018683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.1649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2897 % / 0.9831 %
|
||
|
||
||T1||/||T2|| : 8.8072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | -0.341736 |
|
||
| 5 3 | 1 1 | 6 | | 0.901072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.026100 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.031646 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.038442 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.027783 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.023156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022564
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1388176051 30.9888033975
|
||
2 1.1412275302 31.0543807961
|
||
3 2.0620387469 56.1109285977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.106311085478922
|
||
@@ 8 2 -197.103901160350262
|
||
@@ 8 3 -196.183089943684138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3399 %
|
||
|
||
Double Excitation Contribution : 1.6601 %
|
||
|
||
||T1||/||T2|| : 7.6966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.699362 |
|
||
| 3 6 | 1 1 | 8 | | 0.699362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011202 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011202 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.006756 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.006756 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008012 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012742 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.012742 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.008954 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.008954 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008012 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007335 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.020773 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.020773 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.014510 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.014510 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007335 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016529 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012682 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005545 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007041 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012682 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016529 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007041 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.005545 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013288 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013288 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006100 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006100 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006774 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.019701 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017379 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010320 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006774 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017379 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.019701 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007702 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007702 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.009977 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.009977 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014559 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011658 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014559 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011658 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010320 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008623 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008623 |
|
||
| 6 3 1 1 | 1 2 2 2 | 3 4 | 335 | 0.005234 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005289 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011073 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009765 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.005953 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009765 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011291 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.010910 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011291 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007629 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009170 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006831 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007051 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006763 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007051 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006763 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007185 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007747 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008069 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007747 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008513 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.006214 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006169 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.006245 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.006577 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008513 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005642 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006732 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005642 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006732 |
|
||
| 7 2 1 1 | 1 2 2 2 | 3 4 | 696 | -0.005234 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005289 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011073 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005953 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009765 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009765 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010910 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011291 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011291 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007629 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007051 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006763 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009170 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006831 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007051 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006763 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007185 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008069 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007747 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007747 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005642 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.006214 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.006245 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005642 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006169 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.006577 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006732 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008513 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008513 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006732 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.024788 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015532 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017810 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006774 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017854 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009443 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.006823 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006199 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013222 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007702 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006774 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.006823 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006199 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013222 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007702 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.017810 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.017854 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015532 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.024788 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009443 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.198333
|
||
|
||
Printed all double excitations greater than 0.005154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2746 %
|
||
|
||
Double Excitation Contribution : 1.7254 %
|
||
|
||
||T1||/||T2|| : 7.5471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.699527 |
|
||
| 3 6 | 1 1 | 8 | | 0.699528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011187 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011187 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.006950 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.006950 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008050 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012672 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012672 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009240 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009240 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008050 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007379 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.020953 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.020953 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.014849 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.014849 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007379 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017024 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.012957 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.005292 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007151 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012957 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017024 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007151 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.005292 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013801 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.013801 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006148 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006148 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.024179 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.018754 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011243 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018754 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.024179 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014648 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011558 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014648 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011558 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011243 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008833 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.008833 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005393 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005674 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.010861 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009681 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005570 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009557 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008561 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.010572 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011117 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007441 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009464 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006655 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007022 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006653 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005424 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.005738 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007519 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007131 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007464 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008391 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.010754 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.009900 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.010058 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.011368 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005448 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006620 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005393 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005674 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.010861 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005570 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009557 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009681 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.010572 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011117 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008561 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007441 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005424 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009464 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006655 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007022 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006653 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.005738 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007131 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007464 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007519 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005448 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.010754 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.010058 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.009900 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.011368 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006620 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008391 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025311 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020501 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.016861 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006725 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.017883 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009213 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007034 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006208 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013378 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007618 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006725 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007034 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006208 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013378 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007617 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.016861 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.017883 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020501 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.025311 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.198267
|
||
|
||
Printed all double excitations greater than 0.005254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 56.1109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8632 %
|
||
|
||
Double Excitation Contribution : 4.1368 %
|
||
|
||
||T1||/||T2|| : 4.8138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | 0.691027 |
|
||
| 7 2 | 1 1 | 3 | | -0.691279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | 261 | 0.042192 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | 0.064687 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | -0.064664 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | 241 | -0.042176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.195819
|
||
|
||
Printed all double excitations greater than 0.040678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1030098189 30.0144239690
|
||
2 1.1398661369 31.0173353988
|
||
3 2.0370106563 55.4298796090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.142118871698699
|
||
@@ 8 2 -197.105262553695127
|
||
@@ 8 3 -196.208118034259343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1275 % / 0.3790 %
|
||
|
||
||T1||/||T2|| : 14.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701865 |
|
||
| 3 6 | 1 1 | 8 | | 0.701865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005536 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005536 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003151 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003151 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.003996 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006258 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006258 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003480 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004277 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003480 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004277 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.003996 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003607 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010369 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010369 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006554 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.006727 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006554 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.006727 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003607 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008116 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006034 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003588 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003634 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004002 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006034 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008116 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003635 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006705 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006705 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003450 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003450 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.008873 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005735 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004206 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.004967 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005735 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.008873 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.005931 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004349 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004349 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.009752 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.005931 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007115 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005320 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005740 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005353 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007115 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005320 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005740 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.004967 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003882 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003882 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.002911 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003327 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.003922 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.009924 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005404 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004902 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005616 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004647 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003080 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005618 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.006802 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005027 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004098 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004169 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003737 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.002919 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003391 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003546 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003438 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003536 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003675 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.003962 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.003916 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003026 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.002995 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003097 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.002965 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003306 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005191 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004245 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003369 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.002911 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003327 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003922 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.009924 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005404 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005616 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004647 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004902 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.006802 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005027 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004098 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004169 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003080 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005618 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003737 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003546 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003438 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.002919 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003391 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003536 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003962 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003916 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003675 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003026 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.002995 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.002965 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003097 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003306 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004245 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003369 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004002 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003588 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.012854 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.007998 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005353 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.009752 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008730 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003393 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005774 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004206 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004753 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003603 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003206 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.006933 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003847 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003393 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003603 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003206 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.006933 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003847 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008730 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005774 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.007998 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.012854 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.002847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4223 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1510 % / 0.4267 %
|
||
|
||
||T1||/||T2|| : 13.1192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.703167 |
|
||
| 3 6 | 1 1 | 8 | | -0.703167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005615 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005615 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003368 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003368 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004066 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006328 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006328 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003685 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004560 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003685 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004560 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004066 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003727 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010571 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010571 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.006896 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007153 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006896 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007153 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.003727 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008444 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006222 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003539 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003808 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004178 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006222 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008444 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.003808 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007020 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007020 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.003735 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003735 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003418 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011233 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006419 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005032 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005561 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003418 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006419 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011233 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003866 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.006306 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003866 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010456 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006306 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007242 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005697 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005759 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005484 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007242 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005697 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005759 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005561 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004122 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004122 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003488 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003911 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010078 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005574 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004877 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005692 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004877 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004356 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007350 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005283 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004453 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004356 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003775 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003493 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003115 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003845 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.003820 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003845 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.006177 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.005653 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006062 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.004980 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.006889 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.005480 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.006986 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.005989 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003488 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003911 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010078 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005574 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005692 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004877 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004877 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007350 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005283 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004453 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004356 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004356 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003775 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003493 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003115 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.003820 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003845 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003845 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.005653 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.005480 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.004980 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.005989 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004178 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003539 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013245 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010485 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005484 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.010456 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008200 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003418 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005671 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005032 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004676 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003654 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003222 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007001 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003866 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003418 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003654 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003222 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007001 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003866 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008200 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005671 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010485 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013245 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199422
|
||
|
||
|
||
Printed all double excitations greater than 0.003040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 55.4299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2604 % / 1.0999 %
|
||
|
||
||T1||/||T2|| : 8.5154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 5 | | 0.699739 |
|
||
| 7 2 | 1 1 | 3 | | 0.699745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.023936 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.032847 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.032847 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.023936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023326
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 24
|
||
Number of t2 amplitudes : 1517
|
||
Total number of amplitudes in ccsd : 1541
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.2451286905824759
|
||
Iter. 1: Coupled cluster CC3 energy : -198.2487066434351846
|
||
Iter. 2: Coupled cluster CC3 energy : -198.2486007548763212
|
||
Iter. 3: Coupled cluster CC3 energy : -198.2486337068563671
|
||
Iter. 4: Coupled cluster CC3 energy : -198.2486359895544297
|
||
Iter. 5: Coupled cluster CC3 energy : -198.2486353778408841
|
||
Iter. 6: Coupled cluster CC3 energy : -198.2486354014112919
|
||
Iter. 7: Coupled cluster CC3 energy : -198.2486354061863096
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.248635406186
|
||
Final 2-norm of the CC vector function: 3.89501387D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -197.8968957986
|
||
|
||
Total RSTAR energy: -198.2451286906
|
||
|
||
Total CC3 energy: -198.2486354062
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1541
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.619691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3939863841 37.9322990815
|
||
2 1.5047320477 40.9458418833
|
||
3 1.6124985636 43.8783179511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.854649022075137
|
||
@@ 1 2 -196.743903358476842
|
||
@@ 1 3 -196.636136842622733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1513 %
|
||
|
||
Double Excitation Contribution : 1.8487 %
|
||
|
||
||T1||/||T2|| : 7.2864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.694837 |
|
||
| 7 7 | 1 1 | 23 | | -0.694837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028383 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028383 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027564 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.198143
|
||
|
||
Printed all double excitations greater than 0.027194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8650 %
|
||
|
||
Double Excitation Contribution : 6.1350 %
|
||
|
||
||T1||/||T2|| : 3.9115
|
||
|
||
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 | | 0.260586 |
|
||
| 5 5 | 1 1 | 15 | | 0.550525 |
|
||
| 6 6 | 1 1 | 21 | | 0.520648 |
|
||
| 7 7 | 1 1 | 23 | | 0.520648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.107915 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.067235 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.107915 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.067235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.193768
|
||
|
||
Printed all double excitations greater than 0.049538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3255 %
|
||
|
||
Double Excitation Contribution : 12.6745 %
|
||
|
||
||T1||/||T2|| : 2.6249
|
||
|
||
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 | | -0.229715 |
|
||
| 3 3 | 1 1 | 13 | | -0.229715 |
|
||
| 5 5 | 1 1 | 15 | | 0.667131 |
|
||
| 6 6 | 1 1 | 21 | | -0.388235 |
|
||
| 7 7 | 1 1 | 23 | | -0.388235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.191176 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.079019 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.191176 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.079019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.186896
|
||
|
||
Printed all double excitations greater than 0.071203
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.612499
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.393983 37.932219
|
||
2 1.504738 40.946016
|
||
3 1.612532 43.879233
|
||
|
||
Converged root to diff. -0.000034 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.636103211100192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1513 %
|
||
|
||
Double Excitation Contribution : 1.8487 %
|
||
|
||
||T1||/||T2|| : 7.2864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.694837 |
|
||
| 7 7 | 1 1 | 23 | | -0.694837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028383 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028383 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027564 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.198143
|
||
|
||
Printed all double excitations greater than 0.027194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8721 %
|
||
|
||
Double Excitation Contribution : 6.1279 %
|
||
|
||
||T1||/||T2|| : 3.9139
|
||
|
||
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 | | 0.260609 |
|
||
| 5 5 | 1 1 | 15 | | 0.550488 |
|
||
| 6 6 | 1 1 | 21 | | 0.520693 |
|
||
| 7 7 | 1 1 | 23 | | 0.520693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.107783 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.067198 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.107783 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.067198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193775
|
||
|
||
Printed all double excitations greater than 0.049509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.3545 %
|
||
|
||
Double Excitation Contribution : 12.6455 %
|
||
|
||
||T1||/||T2|| : 2.6283
|
||
|
||
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 | | -0.229746 |
|
||
| 3 3 | 1 1 | 13 | | -0.229746 |
|
||
| 5 5 | 1 1 | 15 | | 0.667475 |
|
||
| 6 6 | 1 1 | 21 | | -0.388120 |
|
||
| 7 7 | 1 1 | 23 | | -0.388120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.190846 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.078948 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.190846 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.078948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.186927
|
||
|
||
Printed all double excitations greater than 0.071121
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.504738
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.393962 37.931629
|
||
2 1.504875 40.949732
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.504875
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.393962 37.931630
|
||
2 1.504875 40.949732
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -196.743760412914497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1571 %
|
||
|
||
Double Excitation Contribution : 1.8429 %
|
||
|
||
||T1||/||T2|| : 7.2980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.694870 |
|
||
| 7 7 | 1 1 | 23 | | -0.694870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028351 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028351 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027429 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.198149
|
||
|
||
Printed all double excitations greater than 0.027151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.9497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9814 %
|
||
|
||
Double Excitation Contribution : 6.0186 %
|
||
|
||
||T1||/||T2|| : 3.9516
|
||
|
||
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 | | 0.261189 |
|
||
| 5 5 | 1 1 | 15 | | 0.550186 |
|
||
| 6 6 | 1 1 | 21 | | 0.521184 |
|
||
| 7 7 | 1 1 | 23 | | 0.521184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.105852 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.066566 |
|
||
| 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.105852 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | 0.066566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193888
|
||
|
||
Printed all double excitations greater than 0.049066
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.393962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.393941 37.931072
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -196.854694110875187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1630 %
|
||
|
||
Double Excitation Contribution : 1.8370 %
|
||
|
||
||T1||/||T2|| : 7.3100
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | 0.694895 |
|
||
| 7 7 | 1 1 | 23 | | -0.694895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 21 21 | 231 | 0.028323 |
|
||
| 7 7 7 7 | 1 1 1 1 | 23 23 | 276 | -0.028323 |
|
||
| 5 5 6 6 | 2 1 1 1 | 14 13 | 404 | 0.027291 |
|
||
| 5 5 7 7 | 2 1 1 1 | 15 14 | 609 | -0.027291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.198154
|
||
|
||
Printed all double excitations greater than 0.027107
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3058
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.519224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.2717719557 34.6066753133
|
||
2 1.3416260122 36.5075008835
|
||
3 1.5234749155 41.4558612592
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -196.976863450513321
|
||
@@ 1 2 -196.907009394005286
|
||
@@ 1 3 -196.725160490713677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 0.2102 %
|
||
|
||
||T1||/||T2|| : 16.8404
|
||
|
||
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 | | -0.215722 |
|
||
| 6 6 | 1 1 | 21 | | 0.655426 |
|
||
| 7 7 | 1 1 | 23 | | 0.655426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.199648
|
||
|
||
|
||
Printed all double excitations greater than 0.011855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 0.3702 %
|
||
|
||
||T1||/||T2|| : 14.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.690287 |
|
||
| 7 7 | 1 1 | 23 | | 0.690287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.013974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2081 % / 0.7800 %
|
||
|
||
||T1||/||T2|| : 10.0104
|
||
|
||
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 | | 0.430537 |
|
||
| 5 5 | 1 1 | 15 | | 0.852094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.025174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019880
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.523475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.271774 34.606740
|
||
2 1.341628 36.507559
|
||
3 1.523482 41.456050
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -196.725153563632233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 0.2102 %
|
||
|
||
||T1||/||T2|| : 16.8404
|
||
|
||
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 | | -0.215719 |
|
||
| 6 6 | 1 1 | 21 | | 0.655427 |
|
||
| 7 7 | 1 1 | 23 | | 0.655427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.199648
|
||
|
||
|
||
Printed all double excitations greater than 0.011855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1180 % / 0.3702 %
|
||
|
||
||T1||/||T2|| : 14.2777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.690287 |
|
||
| 7 7 | 1 1 | 23 | | 0.690287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.013974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 41.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2081 % / 0.7800 %
|
||
|
||
||T1||/||T2|| : 10.0104
|
||
|
||
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 | | 0.430537 |
|
||
| 5 5 | 1 1 | 15 | | 0.852095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 8 7 | (-) 781 | -0.025174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.199009
|
||
|
||
|
||
Printed all double excitations greater than 0.019880
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.341628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.271712 34.605047
|
||
2 1.341586 36.506426
|
||
|
||
Converged root to diff. 0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -196.907048906974580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1408 % / 0.2098 %
|
||
|
||
||T1||/||T2|| : 16.8593
|
||
|
||
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 | | -0.215749 |
|
||
| 6 6 | 1 1 | 21 | | 0.655433 |
|
||
| 7 7 | 1 1 | 23 | | 0.655433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.199649
|
||
|
||
|
||
Printed all double excitations greater than 0.011842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.3694 %
|
||
|
||
||T1||/||T2|| : 14.2930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 21 | | -0.690300 |
|
||
| 7 7 | 1 1 | 23 | | 0.690300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (-) 274 | -0.019723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.013959
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.271712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.271691 34.604482
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -196.976944046086487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.6045 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6498 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1406 % / 0.2096 %
|
||
|
||
||T1||/||T2|| : 16.8698
|
||
|
||
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 | | -0.215792 |
|
||
| 6 6 | 1 1 | 21 | | 0.655427 |
|
||
| 7 7 | 1 1 | 23 | | 0.655427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 23 21 | (+) 274 | 0.014689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.199650
|
||
|
||
|
||
Printed all double excitations greater than 0.011835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.719102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8016245390 21.8133133233
|
||
2 1.4158290341 38.5266678227
|
||
3 1.7198090453 46.7983847007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.447010867171940
|
||
@@ 2 2 -196.832806372081080
|
||
@@ 2 3 -196.528826360837826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3836 %
|
||
|
||
Double Excitation Contribution : 2.6164 %
|
||
|
||
||T1||/||T2|| : 6.1008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.980716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050868 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042397 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032755 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197366
|
||
|
||
Printed all double excitations greater than 0.032351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0195 %
|
||
|
||
Double Excitation Contribution : 2.9805 %
|
||
|
||
||T1||/||T2|| : 5.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.971472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.064118 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045731 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
Printed all double excitations greater than 0.034528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6505 %
|
||
|
||
Double Excitation Contribution : 2.3495 %
|
||
|
||
||T1||/||T2|| : 6.4469
|
||
|
||
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 | | 0.974115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.034745 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.039211 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031457 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055510 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
Printed all double excitations greater than 0.030656
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.719809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801626 21.813350
|
||
2 1.415829 38.526662
|
||
3 1.719809 46.798392
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.528826094291389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3836 %
|
||
|
||
Double Excitation Contribution : 2.6164 %
|
||
|
||
||T1||/||T2|| : 6.1008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.980716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050868 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042397 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032755 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197366
|
||
|
||
Printed all double excitations greater than 0.032351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0195 %
|
||
|
||
Double Excitation Contribution : 2.9805 %
|
||
|
||
||T1||/||T2|| : 5.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.971472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.064118 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045731 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.037142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
Printed all double excitations greater than 0.034528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6505 %
|
||
|
||
Double Excitation Contribution : 2.3495 %
|
||
|
||
||T1||/||T2|| : 6.4469
|
||
|
||
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 | | 0.974115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | 64 | -0.034745 |
|
||
| 5 1 6 1 | 5 3 1 1 | 17 3 | 55 | -0.039211 |
|
||
| 2 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031457 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | 948 | -0.055510 |
|
||
| 1 7 6 3 | 2 2 1 1 | 15 16 | 965 | 0.031963 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
Printed all double excitations greater than 0.030656
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.415829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801151 21.800416
|
||
2 1.415958 38.530175
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.415958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801151 21.800422
|
||
2 1.415958 38.530175
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -196.832677502108083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4035 %
|
||
|
||
Double Excitation Contribution : 2.5965 %
|
||
|
||
||T1||/||T2|| : 6.1248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.980846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050565 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.042085 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032614 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.059348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197386
|
||
|
||
Printed all double excitations greater than 0.032227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0426 %
|
||
|
||
Double Excitation Contribution : 2.9574 %
|
||
|
||
||T1||/||T2|| : 5.7283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.971642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.063540 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.045252 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.036759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197020
|
||
|
||
Printed all double excitations greater than 0.034394
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.801151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800402 21.780037
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800401 21.780012
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.448234660777558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4367 %
|
||
|
||
Double Excitation Contribution : 2.5633 %
|
||
|
||
||T1||/||T2|| : 6.1653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.981061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | 309 | 0.050069 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | 311 | 0.041572 |
|
||
| 5 5 6 5 | 2 2 1 1 | 14 16 | 299 | -0.032384 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | -0.058713 |
|
||
| 2 5 5 1 | 2 6 1 1 | 13 6 | 773 | -0.032085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.197420
|
||
|
||
Printed all double excitations greater than 0.032021
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.684893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7515051603 20.4494956524
|
||
2 1.3590565963 36.9818112052
|
||
3 1.6856426099 45.8686686982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -197.497130245896528
|
||
@@ 2 2 -196.889578809877207
|
||
@@ 2 3 -196.562992796304798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 11.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.982767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028414 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.019051 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020277 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.017435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2067 % / 0.7174 %
|
||
|
||
||T1||/||T2|| : 10.3549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.977084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025432 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019404 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019992 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.5144 %
|
||
|
||
||T1||/||T2|| : 12.3290
|
||
|
||
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 | | 0.966078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017599 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016169
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.685643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751507 20.449543
|
||
2 1.359057 36.981815
|
||
3 1.685643 45.868680
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -196.562992367602163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 11.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.982766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028414 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.019051 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020277 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.017435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2067 % / 0.7174 %
|
||
|
||
||T1||/||T2|| : 10.3549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.977084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025432 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019404 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019992 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.5144 %
|
||
|
||
||T1||/||T2|| : 12.3290
|
||
|
||
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 | | 0.966078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 3 4 1 1 | 7 4 | (-) 64 | 0.017599 |
|
||
| 1 7 6 3 | 4 1 1 1 | 17 15 | (-) 948 | 0.023692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016169
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.359057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751013 20.436090
|
||
2 1.359174 36.984996
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.359174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751013 20.436096
|
||
2 1.359174 36.984997
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -196.889461735080289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.5636 %
|
||
|
||
||T1||/||T2|| : 11.4707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.982854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.028244 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018892 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.020132 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199244
|
||
|
||
|
||
Printed all double excitations greater than 0.017370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2052 % / 0.7118 %
|
||
|
||
||T1||/||T2|| : 10.3947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 14 | | 0.977229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.025180 |
|
||
| 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | 0.019193 |
|
||
| 1 5 6 1 | 1 2 1 2 | 14 8 | (-) 812 | 0.019954 |
|
||
| 1 1 6 5 | 3 3 1 1 | 16 19 | (-) 1023 | -0.022000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019152
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.750296 20.416600
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.750296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.750295 20.416571
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -197.498340188829502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 0.5570 %
|
||
|
||
||T1||/||T2|| : 11.5390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 13 | | 0.982985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 1 3 1 1 | 5 17 | (-) 309 | -0.027965 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (+) 311 | 0.018647 |
|
||
| 1 5 2 5 | 3 3 1 1 | 7 17 | (-) 311 | -0.019907 |
|
||
| 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.018473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.719102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8016245390 21.8133133233
|
||
2 1.4158290341 38.5266678227
|
||
3 1.7198090453 46.7983847007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.447010867171940
|
||
@@ 3 2 -196.832806372081080
|
||
@@ 3 3 -196.528826360837797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3836 %
|
||
|
||
Double Excitation Contribution : 2.6164 %
|
||
|
||
||T1||/||T2|| : 6.1008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.980716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032755 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059726 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042397 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197366
|
||
|
||
Printed all double excitations greater than 0.032351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0195 %
|
||
|
||
Double Excitation Contribution : 2.9805 %
|
||
|
||
||T1||/||T2|| : 5.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.971472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037142 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045731 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.064118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
Printed all double excitations greater than 0.034528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6505 %
|
||
|
||
Double Excitation Contribution : 2.3495 %
|
||
|
||
||T1||/||T2|| : 6.4469
|
||
|
||
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 | | 0.974115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.034745 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.039211 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031963 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055510 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
Printed all double excitations greater than 0.030656
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.719809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801626 21.813350
|
||
2 1.415829 38.526662
|
||
3 1.719809 46.798392
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.528826094291361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3836 %
|
||
|
||
Double Excitation Contribution : 2.6164 %
|
||
|
||
||T1||/||T2|| : 6.1008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.980716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032755 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059726 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042397 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.197366
|
||
|
||
Printed all double excitations greater than 0.032351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0195 %
|
||
|
||
Double Excitation Contribution : 2.9805 %
|
||
|
||
||T1||/||T2|| : 5.7054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.971472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.037142 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045731 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.064118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.196997
|
||
|
||
Printed all double excitations greater than 0.034528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 46.7984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6505 %
|
||
|
||
Double Excitation Contribution : 2.3495 %
|
||
|
||
||T1||/||T2|| : 6.4469
|
||
|
||
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 | | 0.974115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | 64 | -0.034745 |
|
||
| 5 1 7 1 | 4 3 1 1 | 17 3 | 55 | -0.039211 |
|
||
| 3 7 5 3 | 2 2 1 1 | 13 16 | 963 | 0.031963 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | 948 | -0.055510 |
|
||
| 1 7 7 3 | 1 2 1 1 | 15 16 | 965 | 0.031457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
Printed all double excitations greater than 0.030656
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.415829
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801151 21.800416
|
||
2 1.415958 38.530175
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.415958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.801151 21.800422
|
||
2 1.415958 38.530175
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -196.832677502108083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4035 %
|
||
|
||
Double Excitation Contribution : 2.5965 %
|
||
|
||
||T1||/||T2|| : 6.1248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.980846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032614 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.059348 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.042085 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.197386
|
||
|
||
Printed all double excitations greater than 0.032227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 38.5302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0426 %
|
||
|
||
Double Excitation Contribution : 2.9574 %
|
||
|
||
||T1||/||T2|| : 5.7283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.971642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.036759 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.045252 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.063540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.197020
|
||
|
||
Printed all double excitations greater than 0.034394
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.801151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800402 21.780037
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.800402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.800401 21.780012
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.448234660777558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4367 %
|
||
|
||
Double Excitation Contribution : 2.5633 %
|
||
|
||
||T1||/||T2|| : 6.1653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.981061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 1 1 | 2 18 | 325 | -0.032384 |
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | -0.058713 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | 333 | 0.041572 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | 335 | 0.050069 |
|
||
| 1 5 7 1 | 5 1 1 2 | 19 7 | 798 | -0.032085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.197420
|
||
|
||
Printed all double excitations greater than 0.032021
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.684893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7515051603 20.4494956524
|
||
2 1.3590565963 36.9818112052
|
||
3 1.6856426099 45.8686686982
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -197.497130245896528
|
||
@@ 3 2 -196.889578809877207
|
||
@@ 3 3 -196.562992796304769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 11.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.982767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020277 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028414 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.019051 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.017435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2067 % / 0.7174 %
|
||
|
||
||T1||/||T2|| : 10.3549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.977084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019404 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025432 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019992 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.5144 %
|
||
|
||
||T1||/||T2|| : 12.3290
|
||
|
||
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 | | 0.966078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017599 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016169
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.685643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751507 20.449543
|
||
2 1.359057 36.981815
|
||
3 1.685643 45.868680
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -196.562992367602135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.5679 %
|
||
|
||
||T1||/||T2|| : 11.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.982766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020277 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028414 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.019051 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199239
|
||
|
||
|
||
Printed all double excitations greater than 0.017435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0760 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2067 % / 0.7174 %
|
||
|
||
||T1||/||T2|| : 10.3549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.977084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019404 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025432 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019992 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.8687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3464 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1392 % / 0.5144 %
|
||
|
||
||T1||/||T2|| : 12.3290
|
||
|
||
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 | | 0.966078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 1 | 7 4 | (-) 64 | 0.017599 |
|
||
| 1 7 7 3 | 3 1 1 1 | 17 15 | (-) 948 | 0.023692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199345
|
||
|
||
|
||
Printed all double excitations greater than 0.016169
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.359057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751013 20.436090
|
||
2 1.359174 36.984996
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.359174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.751013 20.436096
|
||
2 1.359174 36.984997
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -196.889461735080289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1907 % / 0.5636 %
|
||
|
||
||T1||/||T2|| : 11.4707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.982854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.020132 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.028244 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018892 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.199244
|
||
|
||
|
||
Printed all double excitations greater than 0.017370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2052 % / 0.7118 %
|
||
|
||
||T1||/||T2|| : 10.3947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 15 | | 0.977229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | 0.019193 |
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.025180 |
|
||
| 7 5 1 1 | 1 4 2 2 | 3 10 | (-) 839 | 0.019954 |
|
||
| 7 1 1 5 | 1 5 2 1 | 3 21 | (-) 1048 | -0.022000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199081
|
||
|
||
|
||
Printed all double excitations greater than 0.019152
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.751013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.750296 20.416600
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.750296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.750295 20.416571
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -197.498340188829502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1885 % / 0.5570 %
|
||
|
||
||T1||/||T2|| : 11.5390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 14 | | 0.982985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 5 4 1 1 | 10 18 | (-) 333 | -0.019907 |
|
||
| 7 5 5 5 | 2 4 1 1 | 12 18 | (-) 335 | -0.027965 |
|
||
| 7 5 6 6 | 1 5 1 1 | 8 17 | (+) 640 | -0.018647 |
|
||
| 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.018473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199253
|
||
|
||
|
||
Printed all double excitations greater than 0.017268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.809981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3830499040 37.6347023190
|
||
2 1.3940291944 37.9334640084
|
||
3 1.6558720880 45.0585715898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.865585502195898
|
||
@@ 4 2 -196.854606211797886
|
||
@@ 4 3 -196.592763318161758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2681 %
|
||
|
||
Double Excitation Contribution : 1.7319 %
|
||
|
||
||T1||/||T2|| : 7.5326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.692710 |
|
||
| 7 6 | 1 1 | 8 | | 0.692710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011199 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005601 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005760 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005702 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009987 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005398 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009987 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005578 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005578 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006795 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006795 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011199 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005398 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009987 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009987 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012981 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011776 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011776 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005601 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005760 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005702 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005578 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005578 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006795 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006795 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011776 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012981 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011776 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007516 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007516 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007961 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007516 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007516 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007961 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007961 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007961 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006289 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005281 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005281 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006374 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006289 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006374 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007782 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024477 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017237 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024477 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006289 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012901 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014505 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008935 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006177 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007782 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012724 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005281 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007782 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006289 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008935 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006177 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012724 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005281 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007782 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024477 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012901 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017237 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024477 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014505 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007747 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006845 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006845 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006965 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007261 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007261 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007747 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005305 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006845 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007261 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006965 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006845 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007261 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005305 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008098 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008098 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008098 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008098 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013288 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010559 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016556 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011320 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020165 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.012011 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007497 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014221 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019722 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013607 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019722 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014221 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010559 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013607 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.012011 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007497 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014221 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016556 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011320 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020165 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013288 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014221 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007237 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009043 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007855 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009270 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010654 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010626 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006254 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007237 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016408 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009043 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009270 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008614 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010626 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016408 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006254 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009270 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010654 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009270 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007855 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.198261
|
||
|
||
Printed all double excitations greater than 0.005264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8028 %
|
||
|
||
Double Excitation Contribution : 2.1972 %
|
||
|
||
||T1||/||T2|| : 6.6717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.693597 |
|
||
| 7 6 | 1 1 | 8 | | 0.693597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.039297 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031440 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197791
|
||
|
||
Printed all double excitations greater than 0.029646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.0586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2800 %
|
||
|
||
Double Excitation Contribution : 99.7200 %
|
||
|
||
||T1||/||T2|| : 0.0530
|
||
|
||
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 | | -0.015977 |
|
||
| 3 2 | 1 1 | 3 | | -0.015977 |
|
||
| 6 7 | 1 1 | 10 | | 0.033514 |
|
||
| 7 6 | 1 1 | 8 | | 0.033514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.935322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
Printed all single excitations greater than 0.010583
|
||
|
||
Printed all double excitations greater than 0.199720
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.655872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.383006 37.633502
|
||
2 1.393994 37.932500
|
||
3 1.661929 45.223392
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.661929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.383008 37.633567
|
||
2 1.393996 37.932556
|
||
3 1.661700 45.217170
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.661700
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.383008 37.633564
|
||
2 1.393996 37.932554
|
||
3 1.661709 45.217405
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.586926297447633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2716 %
|
||
|
||
Double Excitation Contribution : 1.7284 %
|
||
|
||
||T1||/||T2|| : 7.5404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.692730 |
|
||
| 7 6 | 1 1 | 8 | | 0.692730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011196 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005598 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005755 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005701 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009985 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005390 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009985 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005575 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005575 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006794 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006794 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011196 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005390 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009985 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009985 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012961 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011774 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011774 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005598 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005755 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005701 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005575 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005575 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006794 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006794 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011774 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012961 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011774 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007512 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007512 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007960 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007512 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007512 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007960 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007960 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007960 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006287 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005279 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005279 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006383 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006287 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006383 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007780 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024443 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017216 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024443 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006287 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012884 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014486 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008929 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007780 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012708 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005279 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007780 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006287 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008929 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012708 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005279 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007780 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024443 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012884 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017216 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024443 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014486 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007744 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006843 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006843 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006959 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007258 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007258 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007744 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005303 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006843 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007258 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006959 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006843 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007258 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005303 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008092 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008092 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008092 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008092 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013276 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010550 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016529 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011316 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020149 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.012007 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007496 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014207 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019694 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013603 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019694 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014207 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010550 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013603 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.012007 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007496 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014207 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016529 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011316 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020149 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013276 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014207 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007218 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009040 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007823 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009207 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010649 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010604 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006232 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007218 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016382 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009040 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009207 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008610 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010604 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016382 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006232 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009207 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010649 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009207 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007823 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.198264
|
||
|
||
Printed all double excitations greater than 0.005259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8164 %
|
||
|
||
Double Excitation Contribution : 2.1836 %
|
||
|
||
||T1||/||T2|| : 6.6929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.693654 |
|
||
| 7 6 | 1 1 | 8 | | 0.693654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.038389 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031403 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197804
|
||
|
||
Printed all double excitations greater than 0.029554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 45.2174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2790 %
|
||
|
||
Double Excitation Contribution : 99.7210 %
|
||
|
||
||T1||/||T2|| : 0.0529
|
||
|
||
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 | | -0.016395 |
|
||
| 3 2 | 1 1 | 3 | | -0.016395 |
|
||
| 6 7 | 1 1 | 10 | | 0.033230 |
|
||
| 7 6 | 1 1 | 8 | | 0.033230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.934126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.010564
|
||
|
||
Printed all double excitations greater than 0.199721
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.393996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.382940 37.631724
|
||
2 1.393941 37.931074
|
||
|
||
Converged root to diff. 0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -196.854694054381440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2772 %
|
||
|
||
Double Excitation Contribution : 1.7228 %
|
||
|
||
||T1||/||T2|| : 7.5529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.692765 |
|
||
| 7 6 | 1 1 | 8 | | 0.692765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011191 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005588 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005748 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005699 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009981 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005378 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009981 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005570 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005570 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006793 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006793 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011191 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005378 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009981 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009981 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012927 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011769 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011769 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005588 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005748 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005699 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005570 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005570 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006793 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006793 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011769 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012927 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011769 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007505 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007505 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007958 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007505 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007505 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007958 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007958 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007958 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006284 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005275 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005275 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006398 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006284 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006398 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007776 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024388 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017187 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024388 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006284 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012861 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014454 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008922 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007776 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012685 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005275 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007776 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006284 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008922 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012685 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005275 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007776 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024388 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012861 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017187 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024388 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014454 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007740 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006839 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006839 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006948 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007254 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007254 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007740 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005300 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006839 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007254 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006948 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006839 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007254 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005300 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008084 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008084 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008084 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008084 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013257 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010535 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016487 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011308 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020124 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011999 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007495 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019650 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013594 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019650 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010535 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013594 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011999 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007495 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016487 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011308 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020124 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013257 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007191 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009034 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007774 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009106 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010640 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010560 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006202 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007191 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016344 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009034 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009106 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008604 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010560 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016344 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006202 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009106 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010640 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009106 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007774 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
Printed all double excitations greater than 0.005250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.9311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8373 %
|
||
|
||
Double Excitation Contribution : 2.1627 %
|
||
|
||
||T1||/||T2|| : 6.7260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.693742 |
|
||
| 7 6 | 1 1 | 8 | | 0.693742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | -0.037009 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.031339 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | 0.031339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.197825
|
||
|
||
Printed all double excitations greater than 0.029412
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.382940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.382937 37.631620
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -196.865698782335642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2772 %
|
||
|
||
Double Excitation Contribution : 1.7228 %
|
||
|
||
||T1||/||T2|| : 7.5529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | -0.692765 |
|
||
| 7 6 | 1 1 | 8 | | 0.692765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | 68 | -0.011191 |
|
||
| 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.005588 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | 70 | 0.005748 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | 72 | -0.005699 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | 87 | -0.009981 |
|
||
| 7 1 5 2 | 1 2 1 1 | 11 6 | 106 | 0.005378 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | 144 | -0.009981 |
|
||
| 8 1 6 2 | 1 1 1 1 | 13 5 | 89 | 0.005570 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | 146 | 0.005570 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | 91 | -0.006793 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | 148 | -0.006793 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | 194 | 0.011191 |
|
||
| 4 6 2 5 | 1 1 1 1 | 5 11 | 195 | -0.005378 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | 197 | -0.009981 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | 200 | 0.009981 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | 203 | -0.012927 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | 206 | -0.011769 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | 209 | 0.011769 |
|
||
| 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.005588 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | 251 | -0.005748 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | 289 | 0.005699 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | 254 | 0.005570 |
|
||
| 1 5 3 6 | 5 2 1 1 | 10 14 | 257 | -0.005570 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | 292 | -0.006793 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | 295 | 0.006793 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | 239 | -0.011769 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | 258 | 0.012927 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | 315 | -0.011769 |
|
||
| 8 5 6 6 | 1 1 1 1 | 13 13 | 241 | 0.007505 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | 317 | 0.007505 |
|
||
| 5 5 7 6 | 2 1 1 1 | 15 13 | 243 | -0.007958 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | 263 | 0.007505 |
|
||
| 5 5 7 6 | 6 2 1 1 | 19 14 | 266 | -0.007505 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | 301 | -0.007958 |
|
||
| 5 5 7 6 | 6 4 1 1 | 19 16 | 304 | 0.007958 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | 319 | -0.007958 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 384 | 0.006284 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 406 | -0.005275 |
|
||
| 3 1 2 1 | 1 5 1 1 | 3 5 | 408 | 0.005275 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | 432 | -0.006398 |
|
||
| 6 1 7 1 | 1 2 1 1 | 10 2 | 382 | -0.006284 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | 478 | 0.006398 |
|
||
| 4 5 1 5 | 1 2 2 1 | 2 16 | 528 | 0.007776 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | 550 | 0.024388 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | 540 | -0.017187 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | 552 | 0.024388 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | 532 | -0.006284 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | 542 | -0.012861 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | 544 | -0.014454 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | 535 | -0.008922 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | 546 | 0.006178 |
|
||
| 6 5 7 5 | 2 1 1 1 | 11 15 | 526 | -0.007776 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | 536 | -0.012685 |
|
||
| 6 5 7 5 | 2 2 1 1 | 11 16 | 537 | -0.005275 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | 547 | -0.007776 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | 580 | -0.006284 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | 583 | 0.008922 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | 594 | -0.006178 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | 584 | 0.012685 |
|
||
| 3 6 2 6 | 2 1 1 1 | 4 21 | 585 | -0.005275 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | 595 | -0.007776 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | 598 | -0.024388 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | 588 | 0.012861 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | 590 | 0.017187 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | 600 | -0.024388 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | 592 | 0.014454 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | 676 | 0.007740 |
|
||
| 1 6 7 1 | 2 1 1 1 | 16 1 | 641 | -0.006839 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | 644 | 0.006839 |
|
||
| 1 6 7 1 | 1 1 1 2 | 15 3 | 678 | -0.006948 |
|
||
| 1 6 7 1 | 2 1 1 2 | 16 3 | 679 | -0.007254 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | 682 | 0.007254 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | 856 | -0.007740 |
|
||
| 1 2 7 5 | 1 2 1 1 | 15 13 | 868 | 0.005300 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | 873 | -0.006839 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | 875 | -0.007254 |
|
||
| 7 1 1 6 | 1 3 2 1 | 3 16 | 913 | 0.006948 |
|
||
| 7 1 1 6 | 1 4 1 1 | 1 17 | 930 | -0.006839 |
|
||
| 7 1 1 6 | 1 4 2 1 | 3 17 | 932 | -0.007254 |
|
||
| 3 1 5 6 | 2 3 1 1 | 13 16 | 923 | -0.005300 |
|
||
| 1 1 7 6 | 1 1 1 1 | 15 14 | 887 | 0.008084 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | 926 | 0.008084 |
|
||
| 1 1 7 6 | 5 3 1 1 | 19 16 | 929 | -0.008084 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | 944 | 0.008084 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | 1054 | -0.013257 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | 1087 | 0.010535 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | 1108 | 0.016487 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | 1109 | -0.011308 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | 1044 | -0.020124 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | 1088 | -0.011999 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 1089 | -0.007495 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | 1099 | -0.014187 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | 1110 | 0.019650 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | 1111 | -0.013594 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | 1058 | -0.019650 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | 1101 | -0.014187 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | 1037 | -0.010535 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | 1059 | 0.013594 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | 1038 | 0.011999 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | 1039 | 0.007495 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | 1049 | 0.014187 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | 1060 | -0.016487 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | 1061 | 0.011308 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | 1094 | 0.020124 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | 1104 | 0.013257 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | 1051 | 0.014187 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | 1162 | -0.007191 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | 1163 | 0.009034 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | 1174 | 0.007774 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | 1185 | -0.009106 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | 1186 | 0.010640 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.010560 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | 1179 | -0.006202 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | 1212 | 0.007191 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | 1169 | -0.016344 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | 1213 | -0.009034 |
|
||
| 2 1 7 5 | 1 2 1 1 | 10 18 | 1183 | -0.009106 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | 1184 | 0.008604 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.010560 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | 1219 | 0.016344 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | 1229 | 0.006202 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | 1233 | 0.009106 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | 1234 | -0.010640 |
|
||
| 4 2 5 6 | 1 2 1 1 | 7 23 | 1235 | 0.009106 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | 1226 | -0.007774 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | 1236 | -0.008604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
Printed all single excitations greater than 0.198270
|
||
|
||
Printed all double excitations greater than 0.005250
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.788302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.3417004648 36.5095268422
|
||
2 1.3822666934 37.6133900737
|
||
3 1.6050304833 43.6751011503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -196.906934941392365
|
||
@@ 4 2 -196.866368712823146
|
||
@@ 4 3 -196.643604922866871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1184 % / 0.3714 %
|
||
|
||
||T1||/||T2|| : 14.2528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.690258 |
|
||
| 7 6 | 1 1 | 8 | | 0.690258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005427 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002932 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002926 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003113 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003316 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006785 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002840 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002807 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004994 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005146 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004571 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002809 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002955 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003450 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005427 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005146 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004571 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002807 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004994 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006168 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004725 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003956 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005820 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002932 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002926 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003113 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003316 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006785 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002840 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002809 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003450 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002955 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005820 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006168 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004725 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003956 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003709 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003709 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003957 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003988 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003957 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004727 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003528 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004850 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003528 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004727 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004850 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012262 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008589 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.006002 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007534 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003121 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008613 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005806 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007421 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002938 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004602 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003473 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003007 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006556 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003860 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003121 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002938 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004602 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003473 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003007 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006556 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003860 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007534 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008613 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005806 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008589 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012262 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.006002 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007421 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002857 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003775 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003376 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003628 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002857 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003775 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003376 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003628 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003984 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003363 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003984 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003271 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006549 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005103 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007213 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005307 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009377 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009736 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003449 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005687 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003656 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004497 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010316 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006830 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010316 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007014 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005103 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006830 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003449 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005687 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003656 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007014 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007213 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005307 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003271 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009377 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009736 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006549 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004497 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003046 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004054 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003026 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004747 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003237 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004837 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005016 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005219 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003241 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003046 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006931 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004054 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003316 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005219 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006931 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003241 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004747 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004837 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005016 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003026 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003316 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199510
|
||
|
||
|
||
Printed all double excitations greater than 0.002800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3072 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1383 % / 0.5545 %
|
||
|
||
||T1||/||T2|| : 11.9729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.696359 |
|
||
| 7 6 | 1 1 | 8 | | -0.696359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.023681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199306
|
||
|
||
|
||
Printed all double excitations greater than 0.016646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.6751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4775 % / 98.0675 %
|
||
|
||
||T1||/||T2|| : 0.1215
|
||
|
||
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 | | -0.031138 |
|
||
| 3 2 | 1 1 | 3 | | 0.031138 |
|
||
| 6 7 | 1 1 | 10 | | 0.078883 |
|
||
| 7 6 | 1 1 | 8 | | -0.078883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.930887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
|
||
Printed all single excitations greater than 0.024124
|
||
|
||
|
||
Printed all double excitations greater than 0.198540
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.605030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.341652 36.508213
|
||
2 1.382224 37.612224
|
||
3 1.612563 43.880061
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.612563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.341656 36.508320
|
||
2 1.382228 37.612337
|
||
3 1.612268 43.872044
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.612268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.341656 36.508316
|
||
2 1.382228 37.612332
|
||
3 1.612280 43.872358
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -196.636355877193552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1181 % / 0.3706 %
|
||
|
||
||T1||/||T2|| : 14.2699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.690274 |
|
||
| 7 6 | 1 1 | 8 | | 0.690274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005425 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002926 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002925 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003111 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003315 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006771 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002838 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004992 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005138 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004569 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002807 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002953 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003449 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005425 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005138 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004569 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004992 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006154 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004719 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003955 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005818 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002926 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002925 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003111 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003315 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006771 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002838 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002807 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003449 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002953 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005818 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006154 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004719 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003955 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003707 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003707 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003955 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003986 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003955 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004717 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003513 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004843 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003513 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004717 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004843 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012245 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008580 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005997 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007524 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003120 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008590 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005797 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007411 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002937 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004599 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003467 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.003003 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006549 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003859 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003120 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002937 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004599 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003467 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.003003 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006549 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003859 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007524 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008590 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005797 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008580 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012245 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005997 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007411 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002855 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003774 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003375 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003627 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002855 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003774 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003375 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003627 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003982 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003361 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003982 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003264 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006541 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005096 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007199 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005301 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009366 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009726 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003445 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005682 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004489 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010300 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006824 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010300 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.007006 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005096 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006824 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003445 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005682 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.007006 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007199 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005301 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003264 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009366 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009726 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006541 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004489 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003037 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004050 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.003011 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004730 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003234 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004832 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.005001 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005208 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003231 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003037 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006919 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004050 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003312 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005208 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006919 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003231 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004730 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004832 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.005001 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.003011 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003312 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199511
|
||
|
||
|
||
Printed all double excitations greater than 0.002796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1379 % / 0.5487 %
|
||
|
||
||T1||/||T2|| : 12.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.696389 |
|
||
| 7 6 | 1 1 | 8 | | -0.696389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.022911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199312
|
||
|
||
|
||
Printed all double excitations greater than 0.016572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 43.8724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4813 % / 98.0884 %
|
||
|
||
||T1||/||T2|| : 0.1205
|
||
|
||
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 | | -0.031721 |
|
||
| 3 2 | 1 1 | 3 | | 0.031721 |
|
||
| 6 7 | 1 1 | 10 | | 0.077853 |
|
||
| 7 6 | 1 1 | 8 | | -0.077853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | -0.929563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
|
||
Printed all single excitations greater than 0.023919
|
||
|
||
|
||
Printed all double excitations greater than 0.198565
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.382228
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.341599 36.506779
|
||
2 1.382171 37.610778
|
||
|
||
Converged root to diff. 0.000057 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -196.866464688290904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.3696 %
|
||
|
||
||T1||/||T2|| : 14.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.690293 |
|
||
| 7 6 | 1 1 | 8 | | 0.690293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005422 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002919 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002923 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003109 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003313 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006754 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002837 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004990 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005129 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004566 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002805 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002952 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003448 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005422 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005129 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004566 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004990 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006136 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004711 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005816 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002919 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002923 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003109 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003313 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006754 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002837 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002805 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003448 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002952 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005816 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006136 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004711 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003703 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003703 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003954 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003984 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003954 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004705 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003495 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004839 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003495 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004705 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004839 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012222 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008567 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005995 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007509 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003118 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008562 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005786 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007398 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002936 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004595 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003458 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002998 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006539 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003857 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003118 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002936 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004595 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003458 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002998 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006539 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003857 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007509 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008562 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005786 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008567 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012222 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005995 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007398 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002852 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003771 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003374 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003625 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002852 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003771 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003374 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003625 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003978 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003359 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003978 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003255 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006534 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005089 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007182 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005297 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009354 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009716 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003443 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005679 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004480 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010281 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006820 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010281 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006997 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005089 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006820 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003443 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005679 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006997 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007182 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005297 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003255 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009354 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009716 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006534 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004480 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003026 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004047 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002993 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004698 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003232 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004828 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004981 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005192 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003220 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003026 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006905 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004047 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003310 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005192 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006905 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003220 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004698 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004828 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004981 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002993 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003310 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.002792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3204 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1375 % / 0.5422 %
|
||
|
||
||T1||/||T2|| : 12.0888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.696429 |
|
||
| 7 6 | 1 1 | 8 | | -0.696429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.022076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016488
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.341599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.341580 36.506262
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -196.907054917848654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1177 % / 0.3696 %
|
||
|
||
||T1||/||T2|| : 14.2905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 10 | | 0.690293 |
|
||
| 7 6 | 1 1 | 8 | | 0.690293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 11 4 | (-) 68 | 0.005422 |
|
||
| 8 2 6 1 | 1 1 1 1 | 13 1 | (+) 13 | 0.002919 |
|
||
| 8 2 6 1 | 1 2 1 2 | 13 4 | (-) 70 | 0.002923 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (+) 14 | -0.003109 |
|
||
| 5 2 7 1 | 1 1 1 1 | 14 1 | (-) 14 | 0.003313 |
|
||
| 5 2 7 1 | 1 1 1 2 | 14 3 | (+) 52 | 0.006754 |
|
||
| 5 2 7 1 | 2 2 1 2 | 15 4 | (-) 72 | -0.002837 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 87 | 0.002805 |
|
||
| 7 1 5 2 | 1 1 1 1 | 11 5 | (-) 87 | 0.004990 |
|
||
| 7 1 5 2 | 1 3 1 1 | 11 7 | (+) 125 | 0.005129 |
|
||
| 7 1 5 2 | 1 4 1 1 | 11 8 | (-) 144 | 0.004566 |
|
||
| 8 1 6 2 | 1 4 1 1 | 13 8 | (-) 146 | 0.002805 |
|
||
| 5 1 7 2 | 2 1 1 1 | 15 5 | (-) 91 | -0.002952 |
|
||
| 5 1 7 2 | 2 4 1 1 | 15 8 | (-) 148 | -0.003448 |
|
||
| 3 6 1 5 | 2 1 2 1 | 4 11 | (-) 194 | -0.005422 |
|
||
| 1 6 3 5 | 1 1 1 1 | 6 11 | (+) 196 | 0.005129 |
|
||
| 1 6 3 5 | 2 1 1 1 | 7 11 | (-) 197 | 0.004566 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 200 | 0.002805 |
|
||
| 1 6 3 5 | 5 1 1 1 | 10 11 | (-) 200 | -0.004990 |
|
||
| 8 6 6 5 | 1 1 1 1 | 13 11 | (-) 203 | 0.006136 |
|
||
| 5 6 7 5 | 1 1 1 1 | 14 11 | (-) 204 | -0.004711 |
|
||
| 5 6 7 5 | 3 1 1 1 | 16 11 | (-) 206 | 0.003954 |
|
||
| 5 6 7 5 | 6 1 1 1 | 19 11 | (-) 209 | -0.005816 |
|
||
| 3 5 1 6 | 1 2 1 1 | 1 14 | (+) 248 | 0.002919 |
|
||
| 3 5 1 6 | 2 2 2 1 | 4 14 | (-) 251 | -0.002923 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (+) 267 | -0.003109 |
|
||
| 3 5 1 6 | 1 3 1 1 | 1 15 | (-) 267 | -0.003313 |
|
||
| 3 5 1 6 | 1 3 2 1 | 3 15 | (+) 269 | 0.006754 |
|
||
| 3 5 1 6 | 2 4 2 1 | 4 16 | (-) 289 | 0.002837 |
|
||
| 1 5 3 6 | 2 2 1 1 | 7 14 | (-) 254 | 0.002805 |
|
||
| 1 5 3 6 | 2 4 1 1 | 7 16 | (-) 292 | -0.003448 |
|
||
| 1 5 3 6 | 5 4 1 1 | 10 16 | (-) 295 | 0.002952 |
|
||
| 7 5 5 6 | 1 1 1 1 | 11 13 | (-) 239 | 0.005816 |
|
||
| 7 5 5 6 | 1 2 1 1 | 11 14 | (-) 258 | -0.006136 |
|
||
| 7 5 5 6 | 1 3 1 1 | 11 15 | (-) 277 | 0.004711 |
|
||
| 7 5 5 6 | 1 5 1 1 | 11 17 | (-) 315 | 0.003954 |
|
||
| 8 5 6 6 | 1 5 1 1 | 13 17 | (-) 317 | 0.003703 |
|
||
| 5 5 7 6 | 3 2 1 1 | 16 14 | (-) 263 | 0.003703 |
|
||
| 5 5 7 6 | 3 4 1 1 | 16 16 | (-) 301 | -0.003954 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (+) 319 | -0.003984 |
|
||
| 5 5 7 6 | 2 5 1 1 | 15 17 | (-) 319 | -0.003954 |
|
||
| 3 1 2 1 | 1 2 1 2 | 3 7 | (+) 430 | -0.004705 |
|
||
| 2 1 3 1 | 1 2 1 2 | 5 7 | (+) 432 | 0.003495 |
|
||
| 8 1 5 1 | 1 4 1 2 | 7 9 | (+) 456 | -0.004839 |
|
||
| 8 2 5 2 | 1 1 1 1 | 7 11 | (+) 478 | 0.003495 |
|
||
| 7 2 6 2 | 2 1 1 1 | 9 11 | (+) 480 | -0.004705 |
|
||
| 7 3 6 3 | 2 1 1 1 | 9 13 | (+) 502 | -0.004839 |
|
||
| 4 5 1 5 | 1 4 2 1 | 2 18 | (-) 550 | -0.012222 |
|
||
| 3 5 2 5 | 1 3 1 1 | 3 17 | (-) 540 | 0.008567 |
|
||
| 3 5 2 5 | 2 3 1 1 | 4 17 | (+) 541 | -0.005995 |
|
||
| 3 5 2 5 | 2 4 1 1 | 4 18 | (-) 552 | -0.007509 |
|
||
| 2 5 3 5 | 2 2 1 1 | 6 16 | (-) 532 | 0.003118 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (+) 542 | -0.008562 |
|
||
| 2 5 3 5 | 1 3 1 1 | 5 17 | (-) 542 | 0.005786 |
|
||
| 8 5 5 5 | 1 3 1 1 | 7 17 | (-) 544 | 0.007398 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (+) 535 | -0.002936 |
|
||
| 7 5 6 5 | 2 2 1 1 | 9 16 | (-) 535 | 0.004595 |
|
||
| 7 5 6 5 | 1 3 1 1 | 8 17 | (+) 545 | -0.003458 |
|
||
| 7 5 6 5 | 2 3 1 1 | 9 17 | (-) 546 | -0.003212 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (+) 536 | -0.002998 |
|
||
| 6 5 7 5 | 1 2 1 1 | 10 16 | (-) 536 | 0.006539 |
|
||
| 6 5 7 5 | 1 3 1 1 | 10 17 | (-) 547 | 0.003857 |
|
||
| 6 5 7 5 | 1 6 1 1 | 10 20 | (-) 580 | -0.003118 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (+) 583 | -0.002936 |
|
||
| 4 6 1 6 | 1 1 2 1 | 2 21 | (-) 583 | 0.004595 |
|
||
| 4 6 1 6 | 1 2 1 1 | 1 22 | (+) 593 | -0.003458 |
|
||
| 4 6 1 6 | 1 2 2 1 | 2 22 | (-) 594 | -0.003212 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (+) 584 | -0.002998 |
|
||
| 3 6 2 6 | 1 1 1 1 | 3 21 | (-) 584 | 0.006539 |
|
||
| 3 6 2 6 | 1 2 1 1 | 3 22 | (-) 595 | -0.003857 |
|
||
| 2 6 3 6 | 2 2 1 1 | 6 22 | (-) 598 | -0.007509 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (+) 588 | -0.008562 |
|
||
| 8 6 5 6 | 1 1 1 1 | 7 21 | (-) 588 | 0.005786 |
|
||
| 7 6 6 6 | 2 1 1 1 | 9 21 | (-) 590 | 0.008567 |
|
||
| 7 6 6 6 | 1 2 1 1 | 8 22 | (-) 600 | -0.012222 |
|
||
| 6 6 7 6 | 1 1 1 1 | 10 21 | (+) 591 | -0.005995 |
|
||
| 6 6 7 6 | 2 1 1 1 | 11 21 | (-) 592 | 0.007398 |
|
||
| 8 6 2 1 | 1 1 1 1 | 5 1 | (-) 630 | 0.002852 |
|
||
| 3 6 5 1 | 2 1 1 2 | 13 3 | (-) 676 | -0.003771 |
|
||
| 1 6 7 1 | 5 1 1 1 | 19 1 | (-) 644 | -0.003374 |
|
||
| 1 6 7 1 | 5 1 1 2 | 19 3 | (-) 682 | -0.003625 |
|
||
| 7 5 1 2 | 1 2 1 1 | 1 6 | (-) 721 | -0.002852 |
|
||
| 7 2 1 5 | 1 2 2 1 | 3 13 | (-) 856 | 0.003771 |
|
||
| 7 1 1 6 | 1 1 1 1 | 1 14 | (-) 873 | 0.003374 |
|
||
| 7 1 1 6 | 1 1 2 1 | 3 14 | (-) 875 | 0.003625 |
|
||
| 1 1 7 6 | 2 3 1 1 | 16 16 | (-) 926 | 0.003978 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (+) 944 | 0.003359 |
|
||
| 1 1 7 6 | 1 4 1 1 | 15 17 | (-) 944 | 0.003978 |
|
||
| 8 5 1 1 | 1 6 2 1 | 2 6 | (+) 1043 | 0.003255 |
|
||
| 8 5 1 1 | 1 1 2 2 | 2 7 | (-) 1054 | 0.006534 |
|
||
| 8 5 1 1 | 1 4 2 2 | 2 10 | (-) 1087 | 0.005089 |
|
||
| 8 5 1 1 | 1 6 1 2 | 1 12 | (-) 1108 | 0.007182 |
|
||
| 8 5 1 1 | 1 6 2 2 | 2 12 | (-) 1109 | -0.005297 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (+) 1044 | -0.009354 |
|
||
| 7 5 2 1 | 1 6 1 1 | 3 6 | (-) 1044 | 0.009716 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (+) 1088 | 0.003443 |
|
||
| 7 5 2 1 | 1 4 1 2 | 3 10 | (-) 1088 | -0.005679 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 1089 | -0.003654 |
|
||
| 7 5 2 1 | 1 5 1 2 | 3 11 | (-) 1099 | -0.004480 |
|
||
| 7 5 2 1 | 1 6 1 2 | 3 12 | (-) 1110 | 0.010281 |
|
||
| 7 5 2 1 | 2 6 1 2 | 4 12 | (-) 1111 | -0.006820 |
|
||
| 6 5 3 1 | 2 1 1 2 | 6 7 | (-) 1058 | 0.010281 |
|
||
| 6 5 3 1 | 1 5 1 2 | 5 11 | (-) 1101 | -0.006997 |
|
||
| 4 5 5 1 | 1 5 1 1 | 7 5 | (-) 1037 | 0.005089 |
|
||
| 4 5 5 1 | 1 1 1 2 | 7 7 | (-) 1059 | -0.006820 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (+) 1038 | 0.003443 |
|
||
| 3 5 6 1 | 1 5 1 1 | 8 5 | (-) 1038 | -0.005679 |
|
||
| 3 5 6 1 | 2 5 1 1 | 9 5 | (-) 1039 | -0.003654 |
|
||
| 3 5 6 1 | 1 6 1 1 | 8 6 | (-) 1049 | -0.006997 |
|
||
| 3 5 6 1 | 1 1 1 2 | 8 7 | (-) 1060 | 0.007182 |
|
||
| 3 5 6 1 | 2 1 1 2 | 9 7 | (-) 1061 | -0.005297 |
|
||
| 3 5 6 1 | 1 4 1 2 | 8 10 | (+) 1093 | 0.003255 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (+) 1094 | -0.009354 |
|
||
| 3 5 6 1 | 2 4 1 2 | 9 10 | (-) 1094 | 0.009716 |
|
||
| 3 5 6 1 | 1 5 1 2 | 8 11 | (-) 1104 | 0.006534 |
|
||
| 2 5 7 1 | 1 6 1 1 | 10 6 | (-) 1051 | -0.004480 |
|
||
| 2 7 7 3 | 2 2 1 1 | 11 16 | (-) 1162 | 0.003026 |
|
||
| 8 1 1 5 | 1 1 1 1 | 1 17 | (-) 1163 | -0.004047 |
|
||
| 8 1 1 5 | 1 2 1 1 | 1 18 | (-) 1174 | -0.002993 |
|
||
| 8 1 1 5 | 1 3 1 1 | 1 19 | (-) 1185 | 0.004698 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (+) 1186 | 0.003232 |
|
||
| 8 1 1 5 | 1 3 2 1 | 2 19 | (-) 1186 | -0.004828 |
|
||
| 7 1 2 5 | 1 2 1 1 | 3 18 | (-) 1176 | -0.004981 |
|
||
| 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.005192 |
|
||
| 6 1 3 5 | 2 2 1 1 | 6 18 | (+) 1179 | -0.003220 |
|
||
| 6 1 3 5 | 2 5 1 1 | 6 21 | (-) 1212 | 0.003026 |
|
||
| 4 1 5 5 | 1 1 1 1 | 7 17 | (-) 1169 | 0.006905 |
|
||
| 4 1 5 5 | 1 5 1 1 | 7 21 | (-) 1213 | -0.004047 |
|
||
| 2 1 7 5 | 2 2 1 1 | 11 18 | (-) 1184 | -0.003310 |
|
||
| 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.005192 |
|
||
| 8 2 1 6 | 1 1 2 1 | 2 22 | (-) 1219 | 0.006905 |
|
||
| 8 2 1 6 | 1 2 1 1 | 1 23 | (+) 1229 | -0.003220 |
|
||
| 6 2 3 6 | 1 2 1 1 | 5 23 | (-) 1233 | 0.004698 |
|
||
| 6 2 3 6 | 2 2 1 1 | 6 23 | (-) 1234 | -0.004828 |
|
||
| 4 2 5 6 | 1 1 1 1 | 7 22 | (-) 1224 | -0.004981 |
|
||
| 3 2 6 6 | 2 1 1 1 | 9 22 | (-) 1226 | -0.002993 |
|
||
| 3 2 6 6 | 1 2 1 1 | 8 23 | (-) 1236 | -0.003310 |
|
||
| 3 3 6 7 | 1 2 1 1 | 8 25 | (+) 1258 | -0.003232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199512
|
||
|
||
|
||
Printed all double excitations greater than 0.002792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1468
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.356704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1422065404 31.0810210176
|
||
2 1.2402213654 33.7481400806
|
||
3 1.3619847069 37.0614891472
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.106428865798875
|
||
@@ 5 2 -197.008414040737989
|
||
@@ 5 3 -196.886650699298713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1555 %
|
||
|
||
Double Excitation Contribution : 1.8445 %
|
||
|
||
||T1||/||T2|| : 7.2948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.698993 |
|
||
| 3 7 | 1 1 | 24 | | -0.698993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041824 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
Printed all double excitations greater than 0.027163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9043 %
|
||
|
||
Double Excitation Contribution : 2.0957 %
|
||
|
||
||T1||/||T2|| : 6.8350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.690007 |
|
||
| 3 7 | 1 1 | 24 | | 0.690007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042624 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029236 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029236 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197893
|
||
|
||
Printed all double excitations greater than 0.028953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0683 %
|
||
|
||
Double Excitation Contribution : 2.9317 %
|
||
|
||
||T1||/||T2|| : 5.7542
|
||
|
||
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 | | 0.976361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.054057 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.068592 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.038855 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.038855 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.042117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197047
|
||
|
||
Printed all double excitations greater than 0.034244
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.361985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.142208 31.081073
|
||
2 1.240223 33.748182
|
||
3 1.361993 37.061728
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -196.886641907216131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1555 %
|
||
|
||
Double Excitation Contribution : 1.8445 %
|
||
|
||
||T1||/||T2|| : 7.2948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.698993 |
|
||
| 3 7 | 1 1 | 24 | | -0.698993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041824 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
Printed all double excitations greater than 0.027163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9043 %
|
||
|
||
Double Excitation Contribution : 2.0957 %
|
||
|
||
||T1||/||T2|| : 6.8350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.690007 |
|
||
| 3 7 | 1 1 | 24 | | 0.690007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042624 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029236 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029236 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197893
|
||
|
||
Printed all double excitations greater than 0.028953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0683 %
|
||
|
||
Double Excitation Contribution : 2.9317 %
|
||
|
||
||T1||/||T2|| : 5.7542
|
||
|
||
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 | | 0.976361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | -0.054057 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | 183 | -0.068592 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.038855 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | 0.038855 |
|
||
| 3 1 7 1 | 2 1 1 2 | 25 6 | 150 | -0.042117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197047
|
||
|
||
Printed all double excitations greater than 0.034244
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.240223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.142182 31.080358
|
||
2 1.240208 33.747776
|
||
|
||
Converged root to diff. 0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.008427433521405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1580 %
|
||
|
||
Double Excitation Contribution : 1.8420 %
|
||
|
||
||T1||/||T2|| : 7.3000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699004 |
|
||
| 3 7 | 1 1 | 24 | | -0.699004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041791 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.198149
|
||
|
||
Printed all double excitations greater than 0.027144
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.7478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution : 2.0927 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.690015 |
|
||
| 3 7 | 1 1 | 24 | | 0.690015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.042587 |
|
||
| 1 6 5 6 | 1 1 1 1 | 17 21 | 517 | -0.029204 |
|
||
| 6 7 2 7 | 1 1 1 1 | 13 23 | 563 | -0.029204 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | -0.042587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.142182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.142162 31.079817
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.106473123630337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1605 %
|
||
|
||
Double Excitation Contribution : 1.8395 %
|
||
|
||
||T1||/||T2|| : 7.3049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.699014 |
|
||
| 3 7 | 1 1 | 24 | | -0.699014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 1 1 1 1 | 15 21 | 515 | -0.041758 |
|
||
| 7 7 3 7 | 1 1 1 1 | 15 23 | 565 | 0.041758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
Printed all double excitations greater than 0.027126
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2911
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.298823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0525887026 28.6423956002
|
||
2 1.1039795750 30.0408123743
|
||
3 1.3037676193 35.4773216103
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.196046703635659
|
||
@@ 5 2 -197.144655831223076
|
||
@@ 5 3 -196.944867786847482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.3229 %
|
||
|
||
||T1||/||T2|| : 14.7853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693453 |
|
||
| 3 7 | 1 1 | 24 | | 0.693453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015904 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199544
|
||
|
||
|
||
Printed all double excitations greater than 0.013496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 0.4047 %
|
||
|
||
||T1||/||T2|| : 13.5379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701576 |
|
||
| 3 7 | 1 1 | 24 | | 0.701576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016827 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.014733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2461 % / 0.5815 %
|
||
|
||
||T1||/||T2|| : 10.9472
|
||
|
||
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 | | 0.974152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018737 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.020546 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018643 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.019482 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018643 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.019482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018194
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.303768
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.052591 28.642472
|
||
2 1.103982 30.040883
|
||
3 1.303777 35.477569
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -196.944858681882295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1325 % / 0.3229 %
|
||
|
||
||T1||/||T2|| : 14.7853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693453 |
|
||
| 3 7 | 1 1 | 24 | | 0.693453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015904 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199544
|
||
|
||
|
||
Printed all double excitations greater than 0.013496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1380 % / 0.4047 %
|
||
|
||
||T1||/||T2|| : 13.5379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701576 |
|
||
| 3 7 | 1 1 | 24 | | 0.701576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016827 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199457
|
||
|
||
|
||
Printed all double excitations greater than 0.014733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.4776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2461 % / 0.5815 %
|
||
|
||
||T1||/||T2|| : 10.9472
|
||
|
||
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 | | 0.974152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.018737 |
|
||
| 5 1 1 1 | 2 3 2 2 | 8 8 | (-) 183 | -0.020546 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | 0.018643 |
|
||
| 7 1 3 1 | 1 2 1 2 | 15 7 | (-) 165 | -0.019482 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | 0.018643 |
|
||
| 1 1 5 1 | 1 2 1 2 | 17 7 | (-) 167 | -0.019482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018194
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103982
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.052529 28.640781
|
||
2 1.103936 30.039617
|
||
|
||
Converged root to diff. 0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.144699747814570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1322 % / 0.3222 %
|
||
|
||
||T1||/||T2|| : 14.8016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693463 |
|
||
| 3 7 | 1 1 | 24 | | 0.693463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015878 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199545
|
||
|
||
|
||
Printed all double excitations greater than 0.013481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 0.4038 %
|
||
|
||
||T1||/||T2|| : 13.5529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | -0.701586 |
|
||
| 3 7 | 1 1 | 24 | | 0.701586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | 0.016798 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.016798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014717
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.052529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.052503 28.640061
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.196132513959270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1322 % / 0.3222 %
|
||
|
||
||T1||/||T2|| : 14.8016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 22 | | 0.693463 |
|
||
| 3 7 | 1 1 | 24 | | 0.693463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 2 1 1 1 | 25 21 | (-) 525 | -0.015878 |
|
||
| 3 7 7 7 | 2 1 1 1 | 25 23 | (-) 575 | -0.015878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199545
|
||
|
||
|
||
Printed all double excitations greater than 0.013481
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.469339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1089594293 30.1763211033
|
||
2 1.3716830338 37.3253940462
|
||
3 1.4741727284 40.1142805055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.139675976911349
|
||
@@ 6 2 -196.876952372415388
|
||
@@ 6 3 -196.774462677742378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3145 %
|
||
|
||
Double Excitation Contribution : 2.6855 %
|
||
|
||
||T1||/||T2|| : 6.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.976734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034325 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041514 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036929 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033330 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055488 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039205 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197296
|
||
|
||
Printed all double excitations greater than 0.032775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5081 %
|
||
|
||
Double Excitation Contribution : 2.4919 %
|
||
|
||
||T1||/||T2|| : 6.2554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.957211 |
|
||
| 5 2 | 1 1 | 5 | | 0.222780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034225 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035944 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037282 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197492
|
||
|
||
Printed all double excitations greater than 0.031572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5899 %
|
||
|
||
Double Excitation Contribution : 5.4101 %
|
||
|
||
||T1||/||T2|| : 4.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | -0.201769 |
|
||
| 5 2 | 1 1 | 5 | | 0.933194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.062316 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.109134 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.069150 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.059145 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.061046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.194515
|
||
|
||
Printed all double excitations greater than 0.046519
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.474173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.108963 30.176429
|
||
2 1.371686 37.325467
|
||
3 1.474180 40.114472
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -196.774455648146045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3144 %
|
||
|
||
Double Excitation Contribution : 2.6856 %
|
||
|
||
||T1||/||T2|| : 6.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.976734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034325 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041514 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036929 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033330 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055488 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039205 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197296
|
||
|
||
Printed all double excitations greater than 0.032775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5081 %
|
||
|
||
Double Excitation Contribution : 2.4919 %
|
||
|
||
||T1||/||T2|| : 6.2554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.957212 |
|
||
| 5 2 | 1 1 | 5 | | 0.222773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034225 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035944 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037282 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197492
|
||
|
||
Printed all double excitations greater than 0.031572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5899 %
|
||
|
||
Double Excitation Contribution : 5.4101 %
|
||
|
||
||T1||/||T2|| : 4.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | -0.201768 |
|
||
| 5 2 | 1 1 | 5 | | 0.933194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | 146 | -0.062317 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.109134 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | 450 | -0.069150 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | 592 | 0.059145 |
|
||
| 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | -0.061046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.194515
|
||
|
||
Printed all double excitations greater than 0.046519
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.371686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.108892 30.174476
|
||
2 1.371646 37.324398
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -196.876988990335690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3199 %
|
||
|
||
Double Excitation Contribution : 2.6801 %
|
||
|
||
||T1||/||T2|| : 6.0259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.976762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034223 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041470 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036837 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033281 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055432 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039151 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197302
|
||
|
||
Printed all double excitations greater than 0.032742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5124 %
|
||
|
||
Double Excitation Contribution : 2.4876 %
|
||
|
||
||T1||/||T2|| : 6.2610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.957231 |
|
||
| 5 2 | 1 1 | 5 | | 0.222802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.034107 |
|
||
| 2 1 6 2 | 1 2 1 1 | 22 6 | 147 | 0.035918 |
|
||
| 5 5 1 6 | 5 5 1 1 | 5 17 | 405 | -0.037247 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | 832 | 0.043303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197497
|
||
|
||
Printed all double excitations greater than 0.031544
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.108892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.108727 30.169998
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.108727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.108727 30.169995
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.139908460361710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3335 %
|
||
|
||
Double Excitation Contribution : 2.6665 %
|
||
|
||
||T1||/||T2|| : 6.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.976836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | -0.033944 |
|
||
| 5 5 1 6 | 4 5 1 1 | 4 17 | 404 | -0.041366 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.036576 |
|
||
| 1 5 5 6 | 1 1 1 1 | 17 13 | 317 | -0.033165 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | 808 | 0.055307 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | 810 | 0.039029 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | 798 | -0.035022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197315
|
||
|
||
Printed all double excitations greater than 0.032659
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.439283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1013048762 29.9680301199
|
||
2 1.3112598065 35.6811943947
|
||
3 1.4439148141 39.2909207728
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -197.147330529939211
|
||
@@ 6 2 -196.937375599651688
|
||
@@ 6 3 -196.804720592089666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.5368 %
|
||
|
||
||T1||/||T2|| : 12.0781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.986910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017423 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024025 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020141 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1966 % / 0.5645 %
|
||
|
||
||T1||/||T2|| : 11.4181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.924887 |
|
||
| 5 2 | 1 1 | 5 | | 0.342902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020465 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3356 % / 1.2161 %
|
||
|
||
||T1||/||T2|| : 7.9652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | -0.335364 |
|
||
| 5 2 | 1 1 | 5 | | 0.900773 |
|
||
| 5 2 | 2 1 | 6 | | -0.202429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027584 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034036 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.047059 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034443 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.025531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024914
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.443915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.101310 29.968176
|
||
2 1.311264 35.681308
|
||
3 1.443925 39.291208
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -196.804710027756727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.5368 %
|
||
|
||
||T1||/||T2|| : 12.0781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.986910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017423 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.024025 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020141 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1966 % / 0.5645 %
|
||
|
||
||T1||/||T2|| : 11.4181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.924890 |
|
||
| 5 2 | 1 1 | 5 | | 0.342894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020464 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3356 % / 1.2161 %
|
||
|
||
||T1||/||T2|| : 7.9652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | -0.335356 |
|
||
| 5 2 | 1 1 | 5 | | 0.900776 |
|
||
| 5 2 | 2 1 | 6 | | -0.202429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.027584 |
|
||
| 1 1 5 2 | 5 2 1 1 | 21 6 | (-) 146 | -0.034036 |
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.047059 |
|
||
| 3 5 7 6 | 2 6 1 1 | 25 18 | (-) 450 | -0.034443 |
|
||
| 6 1 1 1 | 1 2 2 2 | 3 7 | (-) 592 | -0.025531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024914
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.311264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.101212 29.965506
|
||
2 1.311205 35.679711
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -196.937430110944433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 0.5356 %
|
||
|
||
||T1||/||T2|| : 12.0913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.986918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017367 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.023991 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020112 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1961 % / 0.5629 %
|
||
|
||
||T1||/||T2|| : 11.4350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 15 | | 0.924879 |
|
||
| 5 2 | 1 1 | 5 | | 0.342964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.020394 |
|
||
| 1 5 6 5 | 2 5 1 1 | 15 19 | (-) 832 | -0.019562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199240
|
||
|
||
|
||
Printed all double excitations greater than 0.017424
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.101212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.101067 29.961550
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.101067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.101067 29.961546
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -197.147568821400398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1433 % / 0.5334 %
|
||
|
||
||T1||/||T2|| : 12.1151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 14 | | 0.986931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.017232 |
|
||
| 5 5 2 5 | 6 4 1 1 | 10 18 | (-) 808 | -0.023925 |
|
||
| 2 5 5 5 | 1 4 1 1 | 12 18 | (-) 810 | -0.020057 |
|
||
| 4 5 7 5 | 1 3 1 1 | 19 17 | (-) 798 | 0.018556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1368
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.469339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1089594293 30.1763211033
|
||
2 1.3716830338 37.3253940462
|
||
3 1.4741727284 40.1142805055
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.139675976911377
|
||
@@ 7 2 -196.876952372415388
|
||
@@ 7 3 -196.774462677742378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3145 %
|
||
|
||
Double Excitation Contribution : 2.6855 %
|
||
|
||
||T1||/||T2|| : 6.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.976734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034325 |
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033330 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036929 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041514 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035131 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039205 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197296
|
||
|
||
Printed all double excitations greater than 0.032775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5081 %
|
||
|
||
Double Excitation Contribution : 2.4919 %
|
||
|
||
||T1||/||T2|| : 6.2554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.957211 |
|
||
| 5 3 | 1 1 | 6 | | 0.222780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034225 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035944 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037282 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197492
|
||
|
||
Printed all double excitations greater than 0.031572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5899 %
|
||
|
||
Double Excitation Contribution : 5.4101 %
|
||
|
||
||T1||/||T2|| : 4.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | -0.201769 |
|
||
| 5 3 | 1 1 | 6 | | 0.933194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.062316 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.109134 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.069150 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.061046 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.059145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.194515
|
||
|
||
Printed all double excitations greater than 0.046519
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.474173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.108963 30.176429
|
||
2 1.371686 37.325467
|
||
3 1.474180 40.114472
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -196.774455648146045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3144 %
|
||
|
||
Double Excitation Contribution : 2.6856 %
|
||
|
||
||T1||/||T2|| : 6.0197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.976734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034325 |
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033330 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036929 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041514 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035131 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039205 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197296
|
||
|
||
Printed all double excitations greater than 0.032775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5081 %
|
||
|
||
Double Excitation Contribution : 2.4919 %
|
||
|
||
||T1||/||T2|| : 6.2554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.957212 |
|
||
| 5 3 | 1 1 | 6 | | 0.222773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034225 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035944 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037282 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197492
|
||
|
||
Printed all double excitations greater than 0.031572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 40.1145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5899 %
|
||
|
||
Double Excitation Contribution : 5.4101 %
|
||
|
||
||T1||/||T2|| : 4.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | -0.201768 |
|
||
| 5 3 | 1 1 | 6 | | 0.933194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | 147 | -0.062317 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.109134 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | 413 | -0.069150 |
|
||
| 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | -0.061046 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | 827 | 0.059145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.194515
|
||
|
||
Printed all double excitations greater than 0.046519
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.371686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.108892 30.174476
|
||
2 1.371646 37.324398
|
||
|
||
Converged root to diff. 0.000039 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -196.876988990335718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3199 %
|
||
|
||
Double Excitation Contribution : 2.6801 %
|
||
|
||
||T1||/||T2|| : 6.0259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.976762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034223 |
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033281 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036837 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041470 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035098 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039151 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197302
|
||
|
||
Printed all double excitations greater than 0.032742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5124 %
|
||
|
||
Double Excitation Contribution : 2.4876 %
|
||
|
||
||T1||/||T2|| : 6.2610
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.957231 |
|
||
| 5 3 | 1 1 | 6 | | 0.222802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.034107 |
|
||
| 2 1 6 3 | 2 1 1 1 | 23 6 | 148 | 0.035918 |
|
||
| 1 5 5 7 | 3 5 1 1 | 19 18 | 444 | -0.037247 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | 1067 | 0.043303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.197497
|
||
|
||
Printed all double excitations greater than 0.031544
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.108892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.108727 30.169998
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.108727
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.108727 30.169995
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.139908460361710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.1700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3335 %
|
||
|
||
Double Excitation Contribution : 2.6665 %
|
||
|
||
||T1||/||T2|| : 6.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.976836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | -0.033944 |
|
||
| 1 8 5 6 | 2 1 1 1 | 18 13 | 318 | -0.033165 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.036576 |
|
||
| 1 5 5 7 | 2 5 1 1 | 18 18 | 443 | -0.041366 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | 1033 | -0.035022 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | 1041 | 0.039029 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | 1043 | 0.055307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197315
|
||
|
||
Printed all double excitations greater than 0.032659
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2717
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.439283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1013048762 29.9680301199
|
||
2 1.3112598065 35.6811943947
|
||
3 1.4439148141 39.2909207728
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -197.147330529939211
|
||
@@ 7 2 -196.937375599651688
|
||
@@ 7 3 -196.804720592089666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.5368 %
|
||
|
||
||T1||/||T2|| : 12.0781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.986910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017423 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018604 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020141 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1966 % / 0.5645 %
|
||
|
||
||T1||/||T2|| : 11.4181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.924887 |
|
||
| 5 3 | 1 1 | 6 | | 0.342902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020465 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3356 % / 1.2161 %
|
||
|
||
||T1||/||T2|| : 7.9652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | -0.335364 |
|
||
| 5 3 | 1 1 | 6 | | 0.900773 |
|
||
| 5 3 | 2 1 | 7 | | -0.202429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027584 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034036 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.047059 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034443 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.025531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024914
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.443915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.101310 29.968176
|
||
2 1.311264 35.681308
|
||
3 1.443925 39.291208
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -196.804710027756727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.5368 %
|
||
|
||
||T1||/||T2|| : 12.0781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.986910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017423 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018604 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020141 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.024025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199318
|
||
|
||
|
||
Printed all double excitations greater than 0.016502
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1966 % / 0.5645 %
|
||
|
||
||T1||/||T2|| : 11.4181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.924890 |
|
||
| 5 3 | 1 1 | 6 | | 0.342894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020464 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 39.2912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3356 % / 1.2161 %
|
||
|
||
||T1||/||T2|| : 7.9652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | -0.335356 |
|
||
| 5 3 | 1 1 | 6 | | 0.900776 |
|
||
| 5 3 | 2 1 | 7 | | -0.202429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.027584 |
|
||
| 2 1 6 3 | 1 1 1 1 | 22 6 | (-) 147 | -0.034036 |
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.047059 |
|
||
| 6 5 2 7 | 1 4 1 1 | 13 17 | (-) 413 | -0.034443 |
|
||
| 5 1 3 1 | 5 3 1 2 | 10 8 | (-) 827 | -0.025531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024914
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.311264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.101212 29.965506
|
||
2 1.311205 35.679711
|
||
|
||
Converged root to diff. 0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -196.937430110944433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1437 % / 0.5356 %
|
||
|
||
||T1||/||T2|| : 12.0913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.986918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017367 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018587 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020112 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.023991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1961 % / 0.5629 %
|
||
|
||
||T1||/||T2|| : 11.4350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 16 | | 0.924879 |
|
||
| 5 3 | 1 1 | 6 | | 0.342964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.020394 |
|
||
| 7 6 1 6 | 1 1 2 1 | 3 21 | (-) 1067 | -0.019562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199240
|
||
|
||
|
||
Printed all double excitations greater than 0.017424
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.101212
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.101067 29.961550
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.101067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.101067 29.961546
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -197.147568821400398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9615 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1433 % / 0.5334 %
|
||
|
||
||T1||/||T2|| : 12.1151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 15 | | 0.986931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.017232 |
|
||
| 5 5 3 5 | 2 5 1 1 | 7 19 | (-) 1033 | 0.018556 |
|
||
| 1 5 7 5 | 1 5 1 1 | 15 19 | (-) 1041 | -0.020057 |
|
||
| 1 5 7 5 | 3 5 1 1 | 17 19 | (-) 1043 | -0.023925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1272
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 2.062039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1400230875 31.0216062422
|
||
2 1.1424162289 31.0867269333
|
||
3 1.9221938167 52.3055544713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.108612318686511
|
||
@@ 8 2 -197.106219177249443
|
||
@@ 8 3 -196.326441589519817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2186 %
|
||
|
||
Double Excitation Contribution : 1.7814 %
|
||
|
||
||T1||/||T2|| : 7.4253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.698790 |
|
||
| 3 6 | 1 1 | 8 | | 0.698790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011652 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011652 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007311 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007311 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008076 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013073 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013073 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009249 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009249 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008076 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007938 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021574 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021574 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015385 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015385 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007938 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016950 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013063 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006374 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007830 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013063 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016950 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007830 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006374 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013777 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013777 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006712 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006712 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006927 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020678 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.018152 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010663 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006927 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018152 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020678 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007859 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007859 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011426 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011426 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014910 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011989 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014910 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011989 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010663 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008916 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008916 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005468 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011252 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009908 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006224 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009908 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011443 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011699 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011443 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007783 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009649 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006978 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007199 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006889 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007199 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006889 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007717 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007869 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008760 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007869 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008651 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007655 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006806 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007410 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007119 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008651 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005941 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006849 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005941 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006849 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005468 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011252 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006224 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009908 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009908 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011699 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011443 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011443 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007783 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007199 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006889 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009649 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006978 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007199 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006889 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007717 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008760 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007869 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007869 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005941 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007655 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007410 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005941 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006806 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007119 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006849 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008651 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008651 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006849 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025576 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015816 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018375 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006927 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018341 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009592 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007113 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006170 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013715 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007859 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006927 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007113 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006170 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013715 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007859 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018375 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018341 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015816 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025576 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.198211
|
||
|
||
Printed all double excitations greater than 0.005339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1354 %
|
||
|
||
Double Excitation Contribution : 1.8646 %
|
||
|
||
||T1||/||T2|| : 7.2547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.698910 |
|
||
| 3 6 | 1 1 | 8 | | 0.698910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011632 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011632 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007536 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007536 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008115 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012993 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012993 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009554 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009554 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008115 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007972 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021759 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021759 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015737 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015737 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007972 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017428 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013324 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006178 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007976 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013324 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017428 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007976 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006178 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014260 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014260 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006802 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006802 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025247 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019671 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011617 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019671 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025247 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014997 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011875 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014997 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011875 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011617 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009118 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009118 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005572 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005675 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011052 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009836 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005881 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009722 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008639 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011376 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011292 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007599 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.010000 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006857 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007170 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006782 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005528 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006539 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007672 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007776 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007644 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008574 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013161 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010699 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012182 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012386 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005705 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006727 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005572 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005675 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011052 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005881 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009722 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009836 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011376 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011292 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008639 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007599 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005528 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.010000 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006857 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007170 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006782 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006539 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007776 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007644 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007672 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005705 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013161 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012182 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010699 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012386 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006727 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008574 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.026081 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020915 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017290 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006873 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018323 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009331 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007321 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006181 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013873 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007773 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006873 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007321 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006181 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013873 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007773 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017290 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018323 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020915 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026081 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.198127
|
||
|
||
Printed all double excitations greater than 0.005462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1666 %
|
||
|
||
Double Excitation Contribution : 99.8334 %
|
||
|
||
||T1||/||T2|| : 0.0408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.023640 |
|
||
| 3 6 | 1 1 | 8 | | 0.023641 |
|
||
| 6 3 | 1 1 | 5 | | 0.016513 |
|
||
| 7 2 | 1 1 | 3 | | -0.016509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.696068 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.696068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.008162
|
||
|
||
Printed all double excitations greater than 0.199833
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.922194
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.139972 31.020217
|
||
2 1.142366 31.085365
|
||
3 1.928364 52.473447
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.928364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.139975 31.020301
|
||
2 1.142369 31.085445
|
||
3 1.928102 52.466319
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.928102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.139975 31.020297
|
||
2 1.142369 31.085442
|
||
3 1.928113 52.466621
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.320522496568088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2223 %
|
||
|
||
Double Excitation Contribution : 1.7777 %
|
||
|
||
||T1||/||T2|| : 7.4333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.698807 |
|
||
| 3 6 | 1 1 | 8 | | 0.698807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011641 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011641 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007298 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007298 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008076 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013068 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013068 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009245 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009245 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008076 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007921 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021555 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021555 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015365 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015365 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007921 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016936 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.013050 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006353 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007809 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013050 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016936 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007809 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006353 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013762 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013762 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006696 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006696 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006924 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020644 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.018124 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010658 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006924 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.018124 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020644 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007856 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007856 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011385 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011385 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014904 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011983 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014904 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011983 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010658 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008912 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008912 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005464 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011249 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009905 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006215 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009905 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011440 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011675 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011440 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007780 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009638 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006975 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007196 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006886 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007196 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006886 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007701 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007867 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008739 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007867 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008648 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007600 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006792 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007378 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007108 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008648 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005935 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006847 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005935 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006847 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005464 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011249 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006215 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009905 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009905 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011675 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011440 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011440 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007780 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007196 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006886 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009638 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006975 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007196 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006886 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007701 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008739 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007867 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007867 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005935 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007600 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007378 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005935 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006792 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007108 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006847 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008648 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008648 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006847 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025540 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015795 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018345 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006924 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018315 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009581 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007101 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006171 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013697 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007856 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006924 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007101 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006171 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013697 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007856 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018345 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018315 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015795 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025540 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.198214
|
||
|
||
Printed all double excitations greater than 0.005333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1398 %
|
||
|
||
Double Excitation Contribution : 1.8602 %
|
||
|
||
||T1||/||T2|| : 7.2635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.698928 |
|
||
| 3 6 | 1 1 | 8 | | 0.698928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011620 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011620 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007521 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007521 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008116 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012989 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012989 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009550 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009550 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008116 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007955 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021740 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021740 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015717 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015717 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007955 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017414 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013311 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006155 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007954 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013311 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017414 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007954 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006155 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014246 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014246 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006786 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006786 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025210 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019639 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011612 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019639 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025210 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014992 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011870 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014992 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011870 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011612 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009114 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009114 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005568 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005674 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011048 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009833 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005872 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009719 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008638 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011349 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011289 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007596 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009987 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006853 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007168 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006779 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005525 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006514 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007670 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007756 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007641 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008571 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.013087 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010684 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.012121 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012364 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005700 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006725 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005568 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005674 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011048 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005872 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009719 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009833 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011349 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011289 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008638 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007596 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005525 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009987 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006853 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007168 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006779 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006514 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007756 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007641 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007670 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005700 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.013087 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.012121 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010684 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012364 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006725 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008571 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.026042 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020891 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017264 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006871 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018299 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009320 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007309 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006182 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013854 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007770 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006871 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007309 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006182 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013854 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007770 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017264 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018299 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020891 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.026042 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.198131
|
||
|
||
Printed all double excitations greater than 0.005456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.4666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1711 %
|
||
|
||
Double Excitation Contribution : 99.8289 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.023564 |
|
||
| 3 6 | 1 1 | 8 | | 0.023564 |
|
||
| 6 3 | 1 1 | 5 | | 0.017291 |
|
||
| 7 2 | 1 1 | 3 | | -0.017291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | 0.695733 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.695733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.008273
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.142369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.139760 31.014439
|
||
2 1.142159 31.079724
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.142159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.139760 31.014437
|
||
2 1.142159 31.079722
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.106476612908551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2400 %
|
||
|
||
Double Excitation Contribution : 1.7600 %
|
||
|
||
||T1||/||T2|| : 7.4711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.698884 |
|
||
| 3 6 | 1 1 | 8 | | 0.698884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011590 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011590 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007239 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007239 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008072 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013041 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013041 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009224 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009224 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008072 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007841 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021468 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021468 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015278 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015278 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007841 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016870 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012989 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006253 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007713 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012989 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016870 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007713 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006253 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013697 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013697 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006626 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006626 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006912 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020487 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017991 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010631 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006912 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017991 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020487 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007843 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007843 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011182 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011182 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014870 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011950 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014870 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011950 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010631 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008889 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008889 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005444 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011231 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009892 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006180 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009892 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011426 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011564 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011426 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007765 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009583 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006965 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007183 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006874 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007183 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006874 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007620 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007859 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008645 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007859 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007364 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006721 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007191 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007048 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008639 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005907 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006838 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005907 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006838 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005444 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011231 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006180 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009892 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009892 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011564 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011426 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011426 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007765 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007183 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006874 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009583 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006965 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007183 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006874 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007620 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008645 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007859 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007859 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005907 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007364 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007191 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005907 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006721 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007048 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006838 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008639 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008639 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006838 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025370 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015708 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018203 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006912 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018204 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009534 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007051 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006175 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013618 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007843 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006912 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007051 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006175 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013618 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007843 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018203 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018204 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025370 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
Printed all double excitations greater than 0.005307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1605 %
|
||
|
||
Double Excitation Contribution : 1.8395 %
|
||
|
||
||T1||/||T2|| : 7.3051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.699014 |
|
||
| 3 6 | 1 1 | 8 | | 0.699014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011569 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | -0.011569 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007458 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | -0.007458 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | 0.008111 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.012963 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | 0.012963 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009527 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | 0.009527 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008111 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.007876 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021652 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | -0.021652 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015629 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | -0.015629 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007876 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.017350 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | 0.013252 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006050 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | 0.007855 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.013252 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | 0.017350 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007855 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | 0.006050 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.014181 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | -0.014181 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006714 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | -0.006714 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.025041 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | -0.019495 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | 0.011581 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.019495 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | -0.025041 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014957 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011838 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | 0.014957 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | 0.011838 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.011581 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.009092 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | 0.009092 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005548 |
|
||
| 6 7 1 5 | 1 2 1 1 | 1 12 | 485 | -0.005673 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | 0.011029 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | 0.009818 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | -0.005834 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | 0.009703 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | 0.008631 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | -0.011236 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | 0.011273 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007580 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009925 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006837 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007154 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006766 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.005515 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.006397 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007658 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.007672 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007627 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008555 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.012695 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.010596 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.011796 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.012256 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | -0.005678 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | 0.006716 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | -0.005548 |
|
||
| 7 6 1 5 | 1 2 1 1 | 1 12 | 846 | -0.005673 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011029 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.005834 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009703 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009818 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011236 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011273 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.008631 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | 0.007580 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | 0.005515 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | -0.009925 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | -0.006837 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | 0.007154 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | 0.006766 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | -0.006397 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | 0.007672 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | 0.007627 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | -0.007658 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005678 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | -0.012695 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | 0.011796 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | 0.010596 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | -0.012256 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006716 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | -0.008555 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025871 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.020788 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.017147 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006858 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018196 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009278 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007259 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006186 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013774 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007756 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | 0.006858 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | -0.007259 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | 0.006186 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | -0.013774 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | 0.007756 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | 0.017147 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | -0.018196 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | -0.020788 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | 0.025871 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | -0.009278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.198152
|
||
|
||
Printed all double excitations greater than 0.005425
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.139760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.139759 31.014414
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.108876631226877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2400 %
|
||
|
||
Double Excitation Contribution : 1.7600 %
|
||
|
||
||T1||/||T2|| : 7.4711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | -0.698884 |
|
||
| 3 6 | 1 1 | 8 | | 0.698884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.011590 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.011590 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | 8 | -0.007239 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.007239 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | 27 | -0.008072 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | 14 | 0.013041 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | 16 | -0.013041 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | 19 | 0.009224 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | 21 | -0.009224 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | 25 | 0.008072 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.007841 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | 80 | -0.021468 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | 82 | 0.021468 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | 85 | -0.015278 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | 87 | 0.015278 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | 0.007841 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | 135 | 0.016870 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | 137 | -0.012989 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | 140 | 0.006253 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | 142 | -0.007713 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | 157 | 0.012989 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | 159 | -0.016870 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | 162 | 0.007713 |
|
||
| 6 8 2 5 | 2 1 1 1 | 14 7 | 164 | -0.006253 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | 190 | -0.013697 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | 192 | 0.013697 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | 195 | -0.006626 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | 197 | 0.006626 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | 232 | -0.006912 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | 234 | -0.020487 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | 236 | 0.017991 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | 252 | -0.010631 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | 254 | 0.006912 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | 256 | -0.017991 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | 258 | 0.020487 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | 260 | 0.007843 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | 238 | -0.007843 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | 239 | -0.011182 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | 263 | 0.011182 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | 245 | 0.014870 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | 267 | 0.011950 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | 269 | -0.014870 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | 247 | -0.011950 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | 272 | 0.010631 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | 250 | 0.008889 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | 274 | -0.008889 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | 352 | -0.005444 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | 488 | -0.011231 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | 489 | -0.009892 |
|
||
| 5 7 2 5 | 2 2 1 1 | 6 12 | 490 | 0.006180 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | 492 | -0.009892 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | 497 | -0.011426 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | 498 | 0.011564 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | 501 | -0.011426 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | 506 | 0.007765 |
|
||
| 6 5 1 7 | 1 2 2 1 | 3 15 | 544 | -0.009583 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | 545 | -0.006965 |
|
||
| 6 5 1 7 | 1 3 1 1 | 1 16 | 561 | -0.007183 |
|
||
| 6 5 1 7 | 1 3 2 1 | 3 16 | 563 | -0.006874 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | 618 | 0.007183 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | 620 | 0.006874 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | 528 | -0.007620 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | 546 | -0.007859 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | 547 | 0.008645 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | 549 | -0.007859 |
|
||
| 2 5 5 7 | 2 2 1 1 | 13 15 | 554 | -0.008639 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | 536 | -0.007364 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | 537 | 0.006721 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | 555 | 0.007191 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | 556 | -0.007048 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | 558 | -0.008639 |
|
||
| 1 5 6 7 | 1 3 1 1 | 14 16 | 574 | -0.005907 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | 576 | 0.006838 |
|
||
| 1 5 6 7 | 1 6 1 1 | 14 19 | 631 | 0.005907 |
|
||
| 1 5 6 7 | 3 6 1 1 | 16 19 | 633 | -0.006838 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 732 | 0.005444 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | 849 | 0.011231 |
|
||
| 8 6 2 5 | 1 2 1 1 | 5 12 | 850 | -0.006180 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | 852 | -0.009892 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | 855 | 0.009892 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | 858 | -0.011564 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | 861 | -0.011426 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | 864 | 0.011426 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | 867 | -0.007765 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | 884 | -0.007183 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | 886 | -0.006874 |
|
||
| 7 5 1 6 | 1 4 2 1 | 3 16 | 924 | 0.009583 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | 925 | 0.006965 |
|
||
| 7 5 1 6 | 1 5 1 1 | 1 17 | 941 | -0.007183 |
|
||
| 7 5 1 6 | 1 5 2 1 | 3 17 | 943 | -0.006874 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | 907 | 0.007620 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | 926 | -0.008645 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | 928 | -0.007859 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | 931 | 0.007859 |
|
||
| 3 5 5 6 | 2 2 1 1 | 13 14 | 896 | -0.005907 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | 915 | 0.007364 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | 934 | -0.007191 |
|
||
| 3 5 5 6 | 2 5 1 1 | 13 17 | 953 | -0.005907 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | 916 | -0.006721 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | 935 | 0.007048 |
|
||
| 1 5 7 6 | 1 2 1 1 | 15 14 | 898 | 0.006838 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | 937 | -0.008639 |
|
||
| 1 5 7 6 | 5 4 1 1 | 19 16 | 940 | 0.008639 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | 955 | 0.006838 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | 1186 | 0.025370 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | 1176 | -0.015708 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | 1188 | 0.018203 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | 1168 | -0.006912 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | 1178 | -0.018204 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | 1180 | -0.009534 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | 1181 | -0.007051 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | 1182 | 0.006175 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | 1172 | -0.013618 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | 1183 | -0.007843 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | 1216 | -0.006912 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | 1229 | 0.007051 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | 1230 | -0.006175 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | 1220 | 0.013618 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | 1231 | -0.007843 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | 1234 | -0.018203 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | 1224 | 0.018204 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | 1226 | 0.015708 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | 1236 | -0.025370 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | 1228 | 0.009534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
Printed all double excitations greater than 0.005307
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2533
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 2.037011
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.1042054992 30.0469600842
|
||
2 1.1411435097 31.0520944815
|
||
3 1.9116396199 52.0183601670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.144429907034464
|
||
@@ 8 2 -197.107491896472339
|
||
@@ 8 3 -196.336995786326156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1397 % / 0.4090 %
|
||
|
||
||T1||/||T2|| : 13.4634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701538 |
|
||
| 3 6 | 1 1 | 8 | | 0.701538 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005751 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005751 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003421 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003421 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004030 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006420 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006420 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003568 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004422 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003568 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004422 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004030 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003892 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010759 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010759 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006996 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007128 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006996 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007128 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003892 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008338 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006225 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003817 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003987 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004317 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006225 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008338 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003987 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006942 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006942 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003747 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003747 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009311 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006058 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004376 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005139 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006058 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009311 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006721 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004957 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004957 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010562 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006721 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007278 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005469 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005895 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005454 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007278 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005469 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005895 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005139 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004008 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004008 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003046 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003686 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004016 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010395 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005498 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004974 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005854 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004733 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003092 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005689 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007392 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005324 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004352 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004222 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003816 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003204 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003495 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003619 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003496 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003792 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003758 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004299 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004010 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003082 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003604 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003400 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003500 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003582 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005294 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004346 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003435 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003046 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003686 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004016 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010395 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005498 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005854 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004733 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004974 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007392 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005324 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004352 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004222 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003092 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005689 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003816 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003619 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003496 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003204 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003495 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003792 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004299 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004010 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003758 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003082 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003605 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003501 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003400 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003582 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004346 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003435 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004317 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003817 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013321 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008170 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005454 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010562 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008990 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003469 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005940 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004376 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004820 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003736 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003194 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007171 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003918 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003469 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003736 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003194 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007171 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003918 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008990 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005940 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008170 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013321 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
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 : 31.0521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1697 % / 0.4654 %
|
||
|
||
||T1||/||T2|| : 12.5075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702828 |
|
||
| 3 6 | 1 1 | 8 | | -0.702829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005838 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005838 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003660 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003660 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004103 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006495 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006495 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003782 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004716 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003782 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004716 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004103 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004030 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010981 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010981 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007366 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007585 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007366 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007584 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004029 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008673 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006429 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003775 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004179 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004525 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006429 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008673 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004179 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007253 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007253 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004048 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004048 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003498 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011756 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006849 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005233 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005757 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003498 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006848 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011756 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003945 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007155 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003945 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011346 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007155 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007414 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005861 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005917 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005591 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007414 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005861 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005917 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005757 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004254 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004254 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003859 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003998 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010571 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005664 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004950 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005949 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004950 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004396 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007978 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005577 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004690 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004396 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003862 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | 0.003189 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003567 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003599 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003900 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004184 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003900 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007494 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.007001 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006632 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005369 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008137 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006644 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007535 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006515 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003859 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003998 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010571 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005664 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005949 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004950 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004950 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007977 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005577 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004690 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004396 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004396 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003861 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003189 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003567 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003598 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004184 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003900 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003900 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.007001 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006644 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005369 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006515 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004525 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003775 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013738 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010756 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005591 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011346 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008442 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003498 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005849 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005233 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004749 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003775 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003211 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007255 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003945 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003498 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003775 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003211 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007255 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003945 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008442 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005849 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010756 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013738 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199364
|
||
|
||
|
||
Printed all double excitations greater than 0.003188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.0184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0904 % / 99.7962 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.013420 |
|
||
| 3 6 | 1 1 | 8 | | 0.013435 |
|
||
| 6 3 | 1 1 | 5 | | -0.019643 |
|
||
| 7 2 | 1 1 | 3 | | -0.019654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.691241 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.691400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.006733
|
||
|
||
|
||
Printed all double excitations greater than 0.199887
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.911640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.104161 30.045756
|
||
2 1.141099 31.050871
|
||
3 1.916254 52.143933
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.916254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.104164 30.045844
|
||
2 1.141102 31.050968
|
||
3 1.916090 52.139458
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.916090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.104164 30.045841
|
||
2 1.141102 31.050965
|
||
3 1.916096 52.139618
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -196.332539656093928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1393 % / 0.4082 %
|
||
|
||
||T1||/||T2|| : 13.4769
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701545 |
|
||
| 3 6 | 1 1 | 8 | | 0.701545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005745 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005745 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003415 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003415 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004029 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006416 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006416 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003566 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004419 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003566 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004419 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004029 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003885 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010750 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010750 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006986 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007119 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006986 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007119 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003885 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008330 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006218 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003812 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003979 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004307 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006218 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008330 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003979 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006935 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006935 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003740 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003740 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009300 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006048 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004371 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005134 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.006048 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009300 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006706 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004944 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004944 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010540 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006706 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007273 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005465 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005891 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005451 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007273 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005465 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005891 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005134 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.004004 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004004 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003043 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003679 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004013 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010385 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005496 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004972 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005847 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004731 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003092 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005688 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007380 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005317 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004347 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004221 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003814 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003199 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003494 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003618 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003495 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003787 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003757 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004292 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004008 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003081 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003585 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003397 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003487 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003578 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005292 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004344 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003434 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003043 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003679 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004013 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010385 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005496 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005848 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004731 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004972 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007380 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005317 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004347 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004221 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003092 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005688 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003814 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003618 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003495 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003199 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003494 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003787 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004292 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004008 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003757 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003081 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003584 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003486 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003397 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003577 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004344 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003434 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004307 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003812 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013309 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008161 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005451 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010540 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008981 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003467 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005930 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004371 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004815 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003733 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003194 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007164 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003917 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003467 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003733 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003194 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007164 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003917 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008981 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005930 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008161 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013309 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.002960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1693 % / 0.4645 %
|
||
|
||
||T1||/||T2|| : 12.5216
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702836 |
|
||
| 3 6 | 1 1 | 8 | | -0.702838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005831 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005831 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003652 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003652 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004102 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006491 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006491 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003779 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004712 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003779 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004712 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004102 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.004024 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010971 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010971 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007354 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007574 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007354 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007574 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.004024 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008665 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006422 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003769 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004170 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004512 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006422 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008665 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004170 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007246 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007246 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004041 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004041 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003497 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011742 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006836 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005228 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005752 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003497 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006836 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011742 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003943 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007136 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003943 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011322 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007136 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007409 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005857 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005913 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005588 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007409 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005857 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005913 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005752 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004250 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004250 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003853 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003996 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010558 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005662 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004948 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005941 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004948 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004395 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007966 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005569 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004687 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004395 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003859 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003565 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003589 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003899 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004176 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003899 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007475 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006979 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006625 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005366 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.008115 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006628 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007527 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006509 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003853 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003996 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010559 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005662 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005941 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004948 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004948 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007965 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005569 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004687 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004395 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004395 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003859 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003565 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003589 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004175 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003899 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003899 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006979 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006627 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005365 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006509 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004512 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003769 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013723 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010745 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005588 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011322 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008433 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003497 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005839 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005228 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004743 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003771 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003211 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007247 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003943 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003497 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003771 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003211 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007247 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003943 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008434 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005839 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010745 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013723 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.003184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 52.1396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0910 % / 99.7896 %
|
||
|
||
||T1||/||T2|| : 0.0346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.013335 |
|
||
| 3 6 | 1 1 | 8 | | 0.013352 |
|
||
| 6 3 | 1 1 | 5 | | -0.020454 |
|
||
| 7 2 | 1 1 | 3 | | -0.020468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.690842 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | -0.691145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.006911
|
||
|
||
|
||
Printed all double excitations greater than 0.199881
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.141102
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103941 30.039775
|
||
2 1.140881 31.044961
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.140881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103941 30.039772
|
||
2 1.140881 31.044958
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.107754160650842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1377 % / 0.4040 %
|
||
|
||
||T1||/||T2|| : 13.5504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701584 |
|
||
| 3 6 | 1 1 | 8 | | 0.701584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005722 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005722 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003386 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003386 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004028 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006406 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006406 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003563 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004411 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003563 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004411 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004028 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003846 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010708 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010708 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006941 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007078 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006941 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007078 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003846 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008295 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006187 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003785 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003935 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004260 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006187 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008295 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003935 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006904 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006904 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003708 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003708 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009229 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005987 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004359 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005123 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005987 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009229 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006604 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004862 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004862 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010394 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006604 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007261 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005454 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005879 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005445 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007261 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005454 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005879 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005123 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003998 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003998 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003027 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003636 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004009 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010333 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005488 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004966 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005815 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004724 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003091 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005682 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007297 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005272 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004320 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004216 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003807 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003159 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003485 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003611 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003489 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003750 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003750 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004247 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004000 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003077 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003509 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003367 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003419 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003550 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005284 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004336 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003428 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003027 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003636 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004009 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010333 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005488 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005815 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004724 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004966 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007297 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005272 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004320 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004216 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003091 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005682 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003807 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003611 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003489 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003159 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003485 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003749 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004247 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004000 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003750 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003077 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003509 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003418 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003367 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003550 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004336 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003428 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004260 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003785 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013218 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008109 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005445 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010394 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008917 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003461 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005876 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004359 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004790 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003196 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007123 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003910 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003461 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003196 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007123 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003910 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008917 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005876 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008109 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013218 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1666 % / 0.4585 %
|
||
|
||
||T1||/||T2|| : 12.6083
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.702880 |
|
||
| 3 6 | 1 1 | 8 | | -0.702880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.005808 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005808 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.003622 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003622 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004100 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.006479 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006479 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | -0.003775 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | -0.004702 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003775 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004702 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | -0.004100 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003982 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | 0.010928 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010928 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | 0.007309 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | 0.007534 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.007309 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007534 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.003982 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | -0.008631 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006390 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | -0.003744 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.004126 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | -0.004464 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | -0.006390 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008631 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | -0.004126 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | 0.007214 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.007214 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | 0.004009 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.004009 |
|
||
| 5 6 1 7 | 1 1 2 1 | 7 10 | (-) 232 | -0.003490 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | 0.011657 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.006764 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.005212 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005737 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 11 | (-) 254 | 0.003490 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | 0.006764 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.011657 |
|
||
| 5 6 1 7 | 4 2 2 1 | 10 11 | (-) 260 | 0.003937 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | 0.007010 |
|
||
| 6 6 2 7 | 1 1 1 1 | 13 10 | (-) 238 | -0.003937 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.011159 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.007010 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | -0.007394 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | -0.005842 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | -0.005900 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005580 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007394 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005843 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005900 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | -0.005737 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | -0.004242 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.004242 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | 0.003809 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | 0.003991 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | -0.010506 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005654 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004941 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005907 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004941 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.004391 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007871 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005526 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004662 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004391 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | -0.003851 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | -0.003560 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | -0.003512 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | -0.003896 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | 0.004124 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | -0.003896 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (+) 536 | 0.007237 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | -0.006739 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (+) 537 | -0.006559 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | 0.005323 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (+) 555 | -0.007900 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | 0.006430 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (+) 556 | 0.007465 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | -0.006451 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003809 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.003991 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010506 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | 0.005654 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | -0.005907 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | -0.004941 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | 0.004941 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | -0.007871 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | -0.005526 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | 0.004662 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | -0.004391 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | 0.004391 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003851 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003560 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003512 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004124 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.003896 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003896 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.006739 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.006430 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.005323 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.006451 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004464 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003744 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | 0.013617 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | -0.010683 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | 0.005580 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | -0.011159 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | 0.008372 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | -0.003490 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | -0.005791 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | 0.005212 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | -0.004720 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | -0.003749 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | 0.003212 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | -0.007205 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | -0.003937 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003490 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003749 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003212 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007205 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003937 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008372 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005791 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.010683 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013617 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.003163
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.103936 30.039633
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.144699186701814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 0.4038 %
|
||
|
||
||T1||/||T2|| : 13.5538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 10 | | 0.701586 |
|
||
| 3 6 | 1 1 | 8 | | 0.701586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005720 |
|
||
| 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005720 |
|
||
| 5 4 1 1 | 2 1 2 1 | 8 1 | (-) 8 | -0.003384 |
|
||
| 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | -0.003384 |
|
||
| 5 4 1 1 | 2 1 1 2 | 2 2 | (-) 27 | 0.004027 |
|
||
| 6 4 2 1 | 2 1 1 1 | 14 1 | (-) 14 | 0.006404 |
|
||
| 7 4 3 1 | 2 1 1 1 | 16 1 | (-) 16 | 0.006404 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (+) 19 | 0.003562 |
|
||
| 1 4 5 1 | 3 1 1 1 | 19 1 | (-) 19 | 0.004409 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (+) 21 | 0.003562 |
|
||
| 1 4 5 1 | 5 1 1 1 | 21 1 | (-) 21 | 0.004409 |
|
||
| 3 4 7 1 | 2 1 1 1 | 25 1 | (-) 25 | 0.004027 |
|
||
| 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.003845 |
|
||
| 5 3 1 2 | 5 2 1 1 | 5 4 | (-) 80 | -0.010706 |
|
||
| 5 3 1 2 | 1 2 2 1 | 7 4 | (-) 82 | -0.010706 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (+) 85 | -0.006939 |
|
||
| 5 3 1 2 | 4 2 2 1 | 10 4 | (-) 85 | -0.007077 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (+) 87 | -0.006939 |
|
||
| 5 3 1 2 | 6 2 2 1 | 12 4 | (-) 87 | -0.007077 |
|
||
| 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | 0.003845 |
|
||
| 5 2 1 3 | 4 2 2 1 | 10 6 | (-) 135 | 0.008295 |
|
||
| 5 2 1 3 | 6 2 2 1 | 12 6 | (-) 137 | 0.006186 |
|
||
| 7 2 3 3 | 1 2 1 1 | 15 6 | (+) 140 | 0.003785 |
|
||
| 1 2 5 3 | 1 2 1 1 | 17 6 | (-) 142 | 0.003934 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (+) 157 | 0.004259 |
|
||
| 5 8 1 5 | 1 1 2 1 | 7 7 | (-) 157 | 0.006186 |
|
||
| 5 8 1 5 | 3 1 2 1 | 9 7 | (-) 159 | 0.008295 |
|
||
| 5 8 1 5 | 6 1 2 1 | 12 7 | (-) 162 | 0.003934 |
|
||
| 7 7 3 6 | 1 1 1 1 | 15 8 | (-) 190 | -0.006903 |
|
||
| 1 7 5 6 | 1 1 1 1 | 17 8 | (-) 192 | -0.006903 |
|
||
| 1 7 5 6 | 4 1 1 1 | 20 8 | (+) 195 | -0.003707 |
|
||
| 2 7 6 6 | 1 1 1 1 | 22 8 | (+) 197 | -0.003707 |
|
||
| 5 6 1 7 | 3 1 2 1 | 9 10 | (-) 234 | -0.009226 |
|
||
| 5 6 1 7 | 5 1 2 1 | 11 10 | (-) 236 | -0.005985 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (+) 252 | 0.004357 |
|
||
| 5 6 1 7 | 2 2 1 1 | 2 11 | (-) 252 | 0.005120 |
|
||
| 5 6 1 7 | 6 2 1 1 | 6 11 | (-) 256 | -0.005985 |
|
||
| 5 6 1 7 | 2 2 2 1 | 8 11 | (-) 258 | -0.009226 |
|
||
| 5 6 1 7 | 5 2 2 1 | 11 11 | (-) 261 | -0.006597 |
|
||
| 6 6 2 7 | 2 1 1 1 | 14 10 | (-) 239 | -0.004858 |
|
||
| 6 6 2 7 | 1 2 1 1 | 13 11 | (-) 263 | -0.004858 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (+) 241 | -0.010389 |
|
||
| 7 6 3 7 | 2 1 1 1 | 16 10 | (-) 241 | -0.006597 |
|
||
| 1 6 5 7 | 4 1 1 1 | 20 10 | (-) 245 | 0.007258 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (+) 267 | 0.005451 |
|
||
| 1 6 5 7 | 1 2 1 1 | 17 11 | (-) 267 | 0.005876 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (+) 269 | 0.005443 |
|
||
| 1 6 5 7 | 3 2 1 1 | 19 11 | (-) 269 | 0.007258 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (+) 247 | 0.005451 |
|
||
| 2 6 6 7 | 1 1 1 1 | 22 10 | (-) 247 | 0.005876 |
|
||
| 2 6 6 7 | 1 2 1 1 | 22 11 | (-) 272 | 0.005120 |
|
||
| 3 6 7 7 | 2 1 1 1 | 25 10 | (-) 250 | 0.003995 |
|
||
| 3 6 7 7 | 1 2 1 1 | 24 11 | (-) 274 | 0.003995 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 5 | (+) 352 | 0.003026 |
|
||
| 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.003636 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | (+) 371 | -0.004007 |
|
||
| 6 1 1 3 | 1 1 2 1 | 3 6 | (+) 373 | 0.010331 |
|
||
| 6 7 1 5 | 2 2 2 1 | 4 12 | (-) 488 | -0.005486 |
|
||
| 5 7 2 5 | 1 2 1 1 | 5 12 | (-) 489 | -0.004965 |
|
||
| 5 7 2 5 | 3 2 1 1 | 7 12 | (+) 491 | 0.005814 |
|
||
| 5 7 2 5 | 4 2 1 1 | 8 12 | (-) 492 | -0.004723 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (+) 497 | 0.003090 |
|
||
| 2 7 5 5 | 2 2 1 1 | 13 12 | (-) 497 | -0.005681 |
|
||
| 1 7 6 5 | 1 2 1 1 | 14 12 | (-) 498 | 0.007293 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (+) 499 | 0.005272 |
|
||
| 1 7 6 5 | 2 2 1 1 | 15 12 | (-) 499 | -0.004319 |
|
||
| 1 7 6 5 | 4 2 1 1 | 17 12 | (-) 501 | -0.004216 |
|
||
| 6 8 1 6 | 1 1 2 1 | 3 13 | (-) 506 | 0.003806 |
|
||
| 6 5 1 7 | 1 1 2 1 | 3 14 | (-) 525 | -0.003158 |
|
||
| 6 5 1 7 | 2 2 2 1 | 4 15 | (-) 545 | 0.003484 |
|
||
| 6 5 1 7 | 1 6 1 1 | 1 19 | (-) 618 | 0.003611 |
|
||
| 6 5 1 7 | 1 6 2 1 | 3 19 | (-) 620 | 0.003489 |
|
||
| 5 5 2 7 | 2 1 1 1 | 6 14 | (-) 528 | 0.003748 |
|
||
| 5 5 2 7 | 1 2 1 1 | 5 15 | (-) 546 | 0.003750 |
|
||
| 5 5 2 7 | 2 2 1 1 | 6 15 | (-) 547 | -0.004246 |
|
||
| 5 5 2 7 | 4 2 1 1 | 8 15 | (-) 549 | 0.004000 |
|
||
| 5 5 2 7 | 3 3 1 1 | 7 16 | (+) 567 | 0.003077 |
|
||
| 1 5 6 7 | 1 1 1 1 | 14 14 | (-) 536 | 0.003497 |
|
||
| 1 5 6 7 | 2 1 1 1 | 15 14 | (-) 537 | -0.003363 |
|
||
| 1 5 6 7 | 1 2 1 1 | 14 15 | (-) 555 | -0.003411 |
|
||
| 1 5 6 7 | 2 2 1 1 | 15 15 | (-) 556 | 0.003548 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (+) 558 | -0.005284 |
|
||
| 1 5 6 7 | 4 2 1 1 | 17 15 | (-) 558 | 0.004336 |
|
||
| 1 5 6 7 | 3 3 1 1 | 16 16 | (-) 576 | -0.003428 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | (+) 732 | 0.003026 |
|
||
| 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.003636 |
|
||
| 7 1 1 2 | 1 3 1 1 | 1 7 | (+) 751 | -0.004007 |
|
||
| 7 1 1 2 | 1 3 2 1 | 3 7 | (+) 753 | 0.010331 |
|
||
| 7 6 1 5 | 2 2 2 1 | 4 12 | (-) 849 | -0.005486 |
|
||
| 5 6 3 5 | 1 2 1 1 | 6 12 | (+) 851 | 0.005814 |
|
||
| 5 6 3 5 | 2 2 1 1 | 7 12 | (-) 852 | 0.004723 |
|
||
| 5 6 3 5 | 5 2 1 1 | 10 12 | (-) 855 | -0.004965 |
|
||
| 3 6 5 5 | 2 2 1 1 | 13 12 | (-) 858 | 0.007293 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (+) 859 | 0.005272 |
|
||
| 4 6 6 5 | 1 2 1 1 | 14 12 | (-) 859 | -0.004319 |
|
||
| 1 6 7 5 | 2 2 1 1 | 16 12 | (-) 861 | 0.004216 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (+) 864 | 0.003090 |
|
||
| 1 6 7 5 | 5 2 1 1 | 19 12 | (-) 864 | -0.005681 |
|
||
| 7 5 1 6 | 1 1 2 1 | 3 13 | (-) 867 | 0.003806 |
|
||
| 7 5 1 6 | 1 2 1 1 | 1 14 | (-) 884 | 0.003611 |
|
||
| 7 5 1 6 | 1 2 2 1 | 3 14 | (-) 886 | 0.003489 |
|
||
| 7 5 1 6 | 1 3 2 1 | 3 15 | (-) 905 | -0.003158 |
|
||
| 7 5 1 6 | 2 4 2 1 | 4 16 | (-) 925 | 0.003484 |
|
||
| 8 5 2 6 | 1 3 1 1 | 5 15 | (-) 907 | 0.003748 |
|
||
| 8 5 2 6 | 1 4 1 1 | 5 16 | (-) 926 | -0.004246 |
|
||
| 5 5 3 6 | 2 4 1 1 | 7 16 | (-) 928 | -0.004000 |
|
||
| 5 5 3 6 | 5 4 1 1 | 10 16 | (-) 931 | 0.003750 |
|
||
| 5 5 3 6 | 1 5 1 1 | 6 17 | (+) 946 | -0.003077 |
|
||
| 3 5 5 6 | 2 3 1 1 | 13 15 | (-) 915 | 0.003497 |
|
||
| 3 5 5 6 | 2 4 1 1 | 13 16 | (-) 934 | -0.003411 |
|
||
| 4 5 6 6 | 1 3 1 1 | 14 15 | (-) 916 | -0.003363 |
|
||
| 4 5 6 6 | 1 4 1 1 | 14 16 | (-) 935 | 0.003548 |
|
||
| 1 5 7 6 | 2 4 1 1 | 16 16 | (-) 937 | -0.004336 |
|
||
| 1 5 7 6 | 1 5 1 1 | 15 17 | (-) 955 | 0.003428 |
|
||
| 3 1 6 1 | 1 5 1 2 | 8 10 | (+) 1104 | -0.004259 |
|
||
| 3 2 6 2 | 2 1 1 1 | 9 11 | (+) 1116 | -0.003785 |
|
||
| 8 5 1 5 | 1 4 2 1 | 2 18 | (-) 1186 | -0.013212 |
|
||
| 7 5 2 5 | 1 3 1 1 | 3 17 | (-) 1176 | 0.008110 |
|
||
| 7 5 2 5 | 2 3 1 1 | 4 17 | (+) 1177 | -0.005443 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (+) 1188 | 0.010389 |
|
||
| 7 5 2 5 | 2 4 1 1 | 4 18 | (-) 1188 | -0.008914 |
|
||
| 6 5 3 5 | 2 2 1 1 | 6 16 | (-) 1168 | 0.003461 |
|
||
| 6 5 3 5 | 1 3 1 1 | 5 17 | (-) 1178 | 0.005879 |
|
||
| 6 5 3 5 | 2 6 1 1 | 6 20 | (+) 1212 | -0.004356 |
|
||
| 4 5 5 5 | 1 3 1 1 | 7 17 | (-) 1180 | 0.004791 |
|
||
| 3 5 6 5 | 1 3 1 1 | 8 17 | (-) 1181 | 0.003708 |
|
||
| 3 5 6 5 | 2 3 1 1 | 9 17 | (-) 1182 | -0.003196 |
|
||
| 2 5 7 5 | 1 2 1 1 | 10 16 | (-) 1172 | 0.007124 |
|
||
| 2 5 7 5 | 1 3 1 1 | 10 17 | (-) 1183 | 0.003910 |
|
||
| 2 5 7 5 | 1 6 1 1 | 10 20 | (-) 1216 | -0.003461 |
|
||
| 8 6 1 6 | 1 2 1 1 | 1 22 | (-) 1229 | 0.003708 |
|
||
| 8 6 1 6 | 1 2 2 1 | 2 22 | (-) 1230 | -0.003196 |
|
||
| 7 6 2 6 | 1 1 1 1 | 3 21 | (-) 1220 | 0.007124 |
|
||
| 7 6 2 6 | 1 2 1 1 | 3 22 | (-) 1231 | -0.003910 |
|
||
| 6 6 3 6 | 2 2 1 1 | 6 22 | (-) 1234 | -0.008914 |
|
||
| 4 6 5 6 | 1 1 1 1 | 7 21 | (-) 1224 | 0.005879 |
|
||
| 3 6 6 6 | 2 1 1 1 | 9 21 | (-) 1226 | 0.008110 |
|
||
| 3 6 6 6 | 1 2 1 1 | 8 22 | (-) 1236 | -0.013212 |
|
||
| 2 6 7 6 | 2 1 1 1 | 11 21 | (-) 1228 | 0.004791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.002943
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -197.8968957986
|
||
Total MP2 energy: -198.2361596662
|
||
Total CC2 energy: -198.2370553984
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3962719 | 37.99449 | 306446.266 | 98.74 |
|
||
| ^1Ag | 2 | 1.5153046 | 41.23354 | 332570.911 | 97.83 |
|
||
| ^1Ag | 3 | 1.6284427 | 44.31218 | 357401.856 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2731456 | 34.64405 | 279423.156 | 99.69 |
|
||
| ^3Ag | 2 | 1.3430519 | 36.54630 | 294765.810 | 99.58 |
|
||
| ^3Ag | 3 | 1.5261109 | 41.52759 | 334942.624 | 99.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7947773 | 21.62699 | 174433.451 | 97.96 |
|
||
| ^1B3u | 2 | 1.4208378 | 38.66296 | 311837.852 | 98.09 |
|
||
| ^1B3u | 3 | 1.7249160 | 46.93735 | 378575.295 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7448506 | 20.26842 | 163475.814 | 99.34 |
|
||
| ^3B3u | 2 | 1.3661079 | 37.17369 | 299826.023 | 99.36 |
|
||
| ^3B3u | 3 | 1.6906743 | 46.00559 | 371060.114 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7947773 | 21.62699 | 174433.451 | 97.96 |
|
||
| ^1B2u | 2 | 1.4208378 | 38.66296 | 311837.852 | 98.09 |
|
||
| ^1B2u | 3 | 1.7249160 | 46.93735 | 378575.295 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7448506 | 20.26842 | 163475.814 | 99.34 |
|
||
| ^3B2u | 2 | 1.3661079 | 37.17369 | 299826.023 | 99.36 |
|
||
| ^3B2u | 3 | 1.6906743 | 46.00559 | 371060.114 | 99.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3842088 | 37.66624 | 303798.705 | 98.67 |
|
||
| ^1B1g | 2 | 1.3962718 | 37.99449 | 306446.233 | 98.57 |
|
||
| ^1B1g | 3 | 1.8178616 | 49.46653 | 398974.503 | 97.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3430521 | 36.54631 | 294765.862 | 99.58 |
|
||
| ^3B1g | 2 | 1.3851683 | 37.69235 | 304009.296 | 99.51 |
|
||
| ^3B1g | 3 | 1.7920478 | 48.76410 | 393309.031 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1431979 | 31.10800 | 250902.936 | 98.61 |
|
||
| ^1B1u | 2 | 1.2406668 | 33.76026 | 272294.886 | 98.36 |
|
||
| ^1B1u | 3 | 1.3552835 | 36.87914 | 297450.347 | 97.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0538325 | 28.67624 | 231289.487 | 99.61 |
|
||
| ^3B1u | 2 | 1.1048811 | 30.06534 | 242493.375 | 99.54 |
|
||
| ^3B1u | 3 | 1.2988050 | 35.34228 | 285054.756 | 99.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1120947 | 30.26164 | 244076.582 | 98.28 |
|
||
| ^1B2g | 2 | 1.3737405 | 37.38138 | 301501.186 | 98.28 |
|
||
| ^1B2g | 3 | 1.4709429 | 40.02639 | 322834.655 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1028547 | 30.01020 | 242048.627 | 99.48 |
|
||
| ^3B2g | 2 | 1.3131181 | 35.73176 | 288196.106 | 99.46 |
|
||
| ^3B2g | 3 | 1.4400796 | 39.18656 | 316060.942 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1120947 | 30.26164 | 244076.582 | 98.28 |
|
||
| ^1B3g | 2 | 1.3737405 | 37.38138 | 301501.186 | 98.28 |
|
||
| ^1B3g | 3 | 1.4709429 | 40.02639 | 322834.655 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1028547 | 30.01020 | 242048.627 | 99.48 |
|
||
| ^3B3g | 2 | 1.3131181 | 35.73176 | 288196.106 | 99.46 |
|
||
| ^3B3g | 3 | 1.4400796 | 39.18656 | 316060.942 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1410630 | 31.04990 | 250434.382 | 98.64 |
|
||
| ^1Au | 2 | 1.1431983 | 31.10801 | 250903.028 | 98.61 |
|
||
| ^1Au | 3 | 2.0691556 | 56.30459 | 454127.167 | 97.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1048810 | 30.06534 | 242493.356 | 99.54 |
|
||
| ^3Au | 2 | 1.1426269 | 31.09246 | 250777.624 | 99.49 |
|
||
| ^3Au | 3 | 2.0433767 | 55.60311 | 448469.341 | 99.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.8407834586
|
||
2 ^1Ag -196.7217508191
|
||
3 ^1Ag -196.6086127065
|
||
1 ^3Ag -196.9639098126
|
||
2 ^3Ag -196.8940035357
|
||
3 ^3Ag -196.7109444998
|
||
1 ^1B3u -197.4422781108
|
||
2 ^1B3u -196.8162175870
|
||
3 ^1B3u -196.5121394184
|
||
1 ^3B3u -197.4922047766
|
||
2 ^3B3u -196.8709475089
|
||
3 ^3B3u -196.5463811029
|
||
1 ^1B2u -197.4422781108
|
||
2 ^1B2u -196.8162175870
|
||
3 ^1B2u -196.5121394184
|
||
1 ^3B2u -197.4922047766
|
||
2 ^3B2u -196.8709475089
|
||
3 ^3B2u -196.5463811029
|
||
1 ^1B1g -196.8528466373
|
||
2 ^1B1g -196.8407836105
|
||
3 ^1B1g -196.4191937881
|
||
1 ^3B1g -196.8940032975
|
||
2 ^3B1g -196.8518871152
|
||
3 ^3B1g -196.4450075808
|
||
1 ^1B1u -197.0938574935
|
||
2 ^1B1u -196.9963886009
|
||
3 ^1B1u -196.8817718839
|
||
1 ^3B1u -197.1832229437
|
||
2 ^3B1u -197.1321742763
|
||
3 ^3B1u -196.9382503518
|
||
1 ^1B2g -197.1249606540
|
||
2 ^1B2g -196.8633149045
|
||
3 ^1B2g -196.7661124644
|
||
1 ^3B2g -197.1342006971
|
||
2 ^3B2g -196.9239373104
|
||
3 ^3B2g -196.7969757736
|
||
1 ^1B3g -197.1249606540
|
||
2 ^1B3g -196.8633149045
|
||
3 ^1B3g -196.7661124644
|
||
1 ^3B3g -197.1342006971
|
||
2 ^3B3g -196.9239373104
|
||
3 ^3B3g -196.7969757736
|
||
1 ^1Au -197.0959923852
|
||
2 ^1Au -197.0938570783
|
||
3 ^1Au -196.1678997603
|
||
1 ^3Au -197.1321743634
|
||
2 ^3Au -197.0944284579
|
||
3 ^3Au -196.1936787103
|
||
|
||
|
||
Total SCF energy: -197.8968957986
|
||
Total RSTAR energy: -198.2370553984
|
||
Total CCSD energy: -198.2451286906
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3931882 | 37.91058 | 305769.469 | 98.36 |
|
||
| ^1Ag | 2 | 1.5071218 | 41.01087 | 330775.002 | 96.28 |
|
||
| ^1Ag | 3 | 1.6196906 | 44.07402 | 355481.004 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2703275 | 34.56737 | 278804.664 | 99.67 |
|
||
| ^3Ag | 2 | 1.3407199 | 36.48285 | 294254.010 | 99.54 |
|
||
| ^3Ag | 3 | 1.5192235 | 41.34017 | 333431.019 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.7961138 | 21.66336 | 174726.791 | 97.67 |
|
||
| ^1B3u | 2 | 1.4169410 | 38.55693 | 310982.603 | 97.38 |
|
||
| ^1B3u | 3 | 1.7191016 | 46.77913 | 377299.189 | 97.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7459195 | 20.29750 | 163710.401 | 99.32 |
|
||
| ^3B3u | 2 | 1.3602008 | 37.01295 | 298529.559 | 99.18 |
|
||
| ^3B3u | 3 | 1.6848929 | 45.84827 | 369791.246 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.7961138 | 21.66336 | 174726.791 | 97.67 |
|
||
| ^1B2u | 2 | 1.4169410 | 38.55693 | 310982.603 | 97.38 |
|
||
| ^1B2u | 3 | 1.7191016 | 46.77913 | 377299.189 | 97.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7459195 | 20.29750 | 163710.401 | 99.32 |
|
||
| ^3B2u | 2 | 1.3602008 | 37.01295 | 298529.559 | 99.18 |
|
||
| ^3B2u | 3 | 1.6848929 | 45.84827 | 369791.246 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3819952 | 37.60600 | 303312.893 | 98.37 |
|
||
| ^1B1g | 2 | 1.3931872 | 37.91055 | 305769.240 | 98.10 |
|
||
| ^1B1g | 3 | 1.8099814 | 49.25210 | 397245.007 | 92.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3407181 | 36.48280 | 294253.607 | 99.54 |
|
||
| ^3B1g | 2 | 1.3812623 | 37.58606 | 303152.031 | 99.41 |
|
||
| ^3B1g | 3 | 1.7883022 | 48.66218 | 392486.971 | 98.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1412275 | 31.05438 | 250470.489 | 98.27 |
|
||
| ^1B1u | 2 | 1.2399809 | 33.74160 | 272144.353 | 98.05 |
|
||
| ^1B1u | 3 | 1.3567036 | 36.91778 | 297762.028 | 97.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0512735 | 28.60661 | 230727.871 | 99.58 |
|
||
| ^3B1u | 2 | 1.1030085 | 30.01439 | 242082.375 | 99.49 |
|
||
| ^3B1u | 3 | 1.2988230 | 35.34277 | 285058.707 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1061664 | 30.10032 | 242775.468 | 97.57 |
|
||
| ^1B2g | 2 | 1.3699933 | 37.27941 | 300678.767 | 97.72 |
|
||
| ^1B2g | 3 | 1.4693389 | 39.98275 | 322482.609 | 95.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.0981873 | 29.88320 | 241024.253 | 99.38 |
|
||
| ^3B2g | 2 | 1.3092451 | 35.62637 | 287346.083 | 99.32 |
|
||
| ^3B2g | 3 | 1.4392826 | 39.16487 | 315886.006 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1061664 | 30.10032 | 242775.468 | 97.57 |
|
||
| ^1B3g | 2 | 1.3699933 | 37.27941 | 300678.767 | 97.72 |
|
||
| ^1B3g | 3 | 1.4693389 | 39.98275 | 322482.609 | 95.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.0981873 | 29.88320 | 241024.253 | 99.38 |
|
||
| ^3B3g | 2 | 1.3092451 | 35.62637 | 287346.083 | 99.32 |
|
||
| ^3B3g | 3 | 1.4392826 | 39.16487 | 315886.006 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1388176 | 30.98880 | 249941.572 | 98.34 |
|
||
| ^1Au | 2 | 1.1412275 | 31.05438 | 250470.489 | 98.27 |
|
||
| ^1Au | 3 | 2.0620387 | 56.11093 | 452565.190 | 95.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1030098 | 30.01442 | 242082.671 | 99.49 |
|
||
| ^3Au | 2 | 1.1398661 | 31.01734 | 250171.698 | 99.42 |
|
||
| ^3Au | 3 | 2.0370107 | 55.42988 | 447072.159 | 98.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.8519404651
|
||
2 ^1Ag -196.7380068753
|
||
3 ^1Ag -196.6254380437
|
||
1 ^3Ag -196.9748011599
|
||
2 ^3Ag -196.9044087592
|
||
3 ^3Ag -196.7259051719
|
||
1 ^1B3u -197.4490148469
|
||
2 ^1B3u -196.8281876815
|
||
3 ^1B3u -196.5260270796
|
||
1 ^3B3u -197.4992092120
|
||
2 ^3B3u -196.8849279226
|
||
3 ^3B3u -196.5602357827
|
||
1 ^1B2u -197.4490148469
|
||
2 ^1B2u -196.8281876815
|
||
3 ^1B2u -196.5260270796
|
||
1 ^3B2u -197.4992092120
|
||
2 ^3B2u -196.8849279226
|
||
3 ^3B2u -196.5602357827
|
||
1 ^1B1g -196.8631334503
|
||
2 ^1B1g -196.8519415089
|
||
3 ^1B1g -196.4351472458
|
||
1 ^3B1g -196.9044105950
|
||
2 ^3B1g -196.8638663913
|
||
3 ^3B1g -196.4568264531
|
||
1 ^1B1u -197.1039011607
|
||
2 ^1B1u -197.0051477699
|
||
3 ^1B1u -196.8884250509
|
||
1 ^3B1u -197.1938551474
|
||
2 ^3B1u -197.1421202225
|
||
3 ^3B1u -196.9463056441
|
||
1 ^1B2g -197.1389622575
|
||
2 ^1B2g -196.8751354105
|
||
3 ^1B2g -196.7757897952
|
||
1 ^3B2g -197.1469413793
|
||
2 ^3B2g -196.9358835923
|
||
3 ^3B2g -196.8058461316
|
||
1 ^1B3g -197.1389622575
|
||
2 ^1B3g -196.8751354105
|
||
3 ^1B3g -196.7757897952
|
||
1 ^3B3g -197.1469413793
|
||
2 ^3B3g -196.9358835923
|
||
3 ^3B3g -196.8058461316
|
||
1 ^1Au -197.1063110855
|
||
2 ^1Au -197.1039011604
|
||
3 ^1Au -196.1830899437
|
||
1 ^3Au -197.1421188717
|
||
2 ^3Au -197.1052625537
|
||
3 ^3Au -196.2081180343
|
||
|
||
|
||
Total SCF energy: -197.8968957986
|
||
Total RSTAR energy: -198.2451286906
|
||
Total CC3 energy: -198.2486354062
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 1.3939413 | 37.93107 | 305934.749 | 98.16 |
|
||
| ^1Ag | 2 | 1.5048750 | 40.94973 | 330281.881 | 93.98 |
|
||
| ^1Ag | 3 | 1.6125322 | 43.87923 | 353909.906 | 87.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 1.2716914 | 34.60448 | 279103.990 | 99.65 |
|
||
| ^3Ag | 2 | 1.3415865 | 36.50643 | 294444.200 | 99.51 |
|
||
| ^3Ag | 3 | 1.5234818 | 41.45605 | 334365.613 | 99.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.8004007 | 21.78001 | 175667.657 | 97.44 |
|
||
| ^1B3u | 2 | 1.4159579 | 38.53017 | 310766.836 | 97.04 |
|
||
| ^1B3u | 3 | 1.7198093 | 46.79839 | 377454.511 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.7502952 | 20.41657 | 164670.765 | 99.25 |
|
||
| ^3B3u | 2 | 1.3591737 | 36.98500 | 298304.138 | 99.08 |
|
||
| ^3B3u | 3 | 1.6856430 | 45.86868 | 369955.881 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.8004007 | 21.78001 | 175667.657 | 97.44 |
|
||
| ^1B2u | 2 | 1.4159579 | 38.53017 | 310766.836 | 97.04 |
|
||
| ^1B2u | 3 | 1.7198093 | 46.79839 | 377454.511 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.7502952 | 20.41657 | 164670.765 | 99.25 |
|
||
| ^3B2u | 2 | 1.3591737 | 36.98500 | 298304.138 | 99.08 |
|
||
| ^3B2u | 3 | 1.6856430 | 45.86868 | 369955.881 | 99.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.3829366 | 37.63162 | 303519.503 | 98.28 |
|
||
| ^1B1g | 2 | 1.3939414 | 37.93107 | 305934.762 | 97.84 |
|
||
| ^1B1g | 3 | 1.6617091 | 45.21741 | 364702.991 | 0.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.3415805 | 36.50626 | 294442.880 | 99.51 |
|
||
| ^3B1g | 2 | 1.3821707 | 37.61078 | 303351.406 | 99.32 |
|
||
| ^3B1g | 3 | 1.6122795 | 43.87236 | 353854.452 | 1.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 1.1421623 | 31.07982 | 250675.644 | 98.16 |
|
||
| ^1B1u | 2 | 1.2402080 | 33.74778 | 272194.185 | 97.91 |
|
||
| ^1B1u | 3 | 1.3619935 | 37.06173 | 298923.018 | 97.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 1.0525029 | 28.64006 | 230997.682 | 99.55 |
|
||
| ^3B1u | 2 | 1.1039357 | 30.03962 | 242285.869 | 99.46 |
|
||
| ^3B1u | 3 | 1.3037767 | 35.47757 | 286145.913 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 1.1087269 | 30.16999 | 243337.435 | 97.33 |
|
||
| ^1B2g | 2 | 1.3716464 | 37.32440 | 301041.589 | 97.51 |
|
||
| ^1B2g | 3 | 1.4741798 | 40.11447 | 323545.056 | 94.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 1.1010666 | 29.96155 | 241656.181 | 99.32 |
|
||
| ^3B2g | 2 | 1.3112053 | 35.67971 | 287776.296 | 99.24 |
|
||
| ^3B2g | 3 | 1.4439254 | 39.29121 | 316904.987 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 1.1087269 | 30.16999 | 243337.435 | 97.33 |
|
||
| ^1B3g | 2 | 1.3716464 | 37.32440 | 301041.589 | 97.51 |
|
||
| ^1B3g | 3 | 1.4741798 | 40.11447 | 323545.056 | 94.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 1.1010666 | 29.96155 | 241656.181 | 99.32 |
|
||
| ^3B3g | 2 | 1.3112053 | 35.67971 | 287776.296 | 99.24 |
|
||
| ^3B3g | 3 | 1.4439254 | 39.29121 | 316904.987 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.1397588 | 31.01441 | 250148.135 | 98.24 |
|
||
| ^1Au | 2 | 1.1421588 | 31.07972 | 250674.878 | 98.16 |
|
||
| ^1Au | 3 | 1.9281129 | 52.46662 | 423171.866 | 0.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 1.1039362 | 30.03963 | 242285.993 | 99.46 |
|
||
| ^3Au | 2 | 1.1408812 | 31.04496 | 250394.488 | 99.37 |
|
||
| ^3Au | 3 | 1.9160958 | 52.13962 | 420534.405 | 0.12 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -196.8546941109
|
||
2 ^1Ag -196.7437604129
|
||
3 ^1Ag -196.6361032111
|
||
1 ^3Ag -196.9769440461
|
||
2 ^3Ag -196.9070489070
|
||
3 ^3Ag -196.7251535636
|
||
1 ^1B3u -197.4482346608
|
||
2 ^1B3u -196.8326775021
|
||
3 ^1B3u -196.5288260943
|
||
1 ^3B3u -197.4983401888
|
||
2 ^3B3u -196.8894617351
|
||
3 ^3B3u -196.5629923676
|
||
1 ^1B2u -197.4482346608
|
||
2 ^1B2u -196.8326775021
|
||
3 ^1B2u -196.5288260943
|
||
1 ^3B2u -197.4983401888
|
||
2 ^3B2u -196.8894617351
|
||
3 ^3B2u -196.5629923676
|
||
1 ^1B1g -196.8656987823
|
||
2 ^1B1g -196.8546940544
|
||
3 ^1B1g -196.5869262974
|
||
1 ^3B1g -196.9070549178
|
||
2 ^3B1g -196.8664646883
|
||
3 ^3B1g -196.6363558772
|
||
1 ^1B1u -197.1064731236
|
||
2 ^1B1u -197.0084274335
|
||
3 ^1B1u -196.8866419072
|
||
1 ^3B1u -197.1961325140
|
||
2 ^3B1u -197.1446997478
|
||
3 ^3B1u -196.9448586819
|
||
1 ^1B2g -197.1399084604
|
||
2 ^1B2g -196.8769889903
|
||
3 ^1B2g -196.7744556481
|
||
1 ^3B2g -197.1475688214
|
||
2 ^3B2g -196.9374301109
|
||
3 ^3B2g -196.8047100278
|
||
1 ^1B3g -197.1399084604
|
||
2 ^1B3g -196.8769889903
|
||
3 ^1B3g -196.7744556481
|
||
1 ^3B3g -197.1475688214
|
||
2 ^3B3g -196.9374301109
|
||
3 ^3B3g -196.8047100278
|
||
1 ^1Au -197.1088766312
|
||
2 ^1Au -197.1064766129
|
||
3 ^1Au -196.3205224966
|
||
1 ^3Au -197.1446991867
|
||
2 ^3Au -197.1077541607
|
||
3 ^3Au -196.3325396561
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1074.931 201.890
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:18 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 minutes 55 seconds
|
||
Total wall time used in DALTON: 3 minutes 22 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:03:18 2019
|
||
Host name : nazare070.cluster
|