17692 lines
794 KiB
Plaintext
17692 lines
794 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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|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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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)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
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) : Thu Jan 23 09:18:43 2020
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Host name : nazare034.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-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
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||
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
|
||
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
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.MAX IT
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||
100
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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
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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|
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BASIS
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||
cc-pVQZ
|
||
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 1.700
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 9.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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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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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 0.85000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
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||
E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
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-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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 0.8500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
|
||
|
||
|
||
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: 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.687537 0.000000 1.000000 0.000000
|
||
IC 7.687537 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 65740.04 MHz ( 2.192852 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 47.647058823529 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F g500 127 - 128
|
||
|
||
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: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.41 seconds
|
||
Total CPU time used in HERMIT: 2.59 seconds
|
||
Total wall time used in HERMIT: 0.66 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
|
||
-26.425206 -2.147688 -0.704411
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.907639
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.907639
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.417360 -1.310324 -0.365411
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.552361
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.552361
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 09:18:44 2020
|
||
Host name : nazare034.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 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** 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 )
|
||
CPU time used in FORMSUP is 0.23 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -197.629533741 4.95D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.981152
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.207479936 1.17D+00 -5.78D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.974903
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.249659323 3.19D-01 -4.22D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985175
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.253438318 6.87D-02 -3.78D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.981904
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.253676497 7.70D-03 -2.38D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982526
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.253679434 6.83D-04 -2.94D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982463
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.253679459 8.57D-05 -2.53D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982467
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.253679460 9.09D-06 -4.61D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982467
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.253679460 7.69D-07 -6.00D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.253679459634 7.69D-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 -26.37554059 -2.36471885 -0.98183009 0.46794630 0.60616431
|
||
1.32851739 1.81921488 2.03526263 2.78163793 4.20516403
|
||
4.66980648 5.10465025 5.15471905 5.62856498 7.51029803
|
||
11.02716536 11.40872791 11.60289079 12.34797340 14.25866111
|
||
14.84297289 15.25235242 15.32318401
|
||
|
||
2 B3u -1.07904080 0.51569094 1.72447320 2.04728967 4.10753404
|
||
4.44780847 5.08270555 6.00618555 11.00883495 12.13137761
|
||
14.44352692 15.03191307 15.12093282 16.94628396 31.21965050
|
||
33.89431927
|
||
|
||
3 B2u -1.07904080 0.51569094 1.72447320 2.04728967 4.10753404
|
||
4.44780847 5.08270555 6.00618555 11.00883495 12.13137761
|
||
14.44352692 15.03191307 15.12093282 16.94628396 31.21965050
|
||
33.89431927
|
||
|
||
4 B1g 1.32851739 4.20516403 5.15471905 11.40872791 11.60289079
|
||
14.84297289 15.32318401 31.11278570
|
||
|
||
5 B1u -26.37313690 -1.29887023 0.40736587 0.99225910 1.15871031
|
||
1.91623348 1.94437344 2.61055041 3.91275311 5.24243148
|
||
5.37298877 5.56867715 6.00552948 6.78727058 9.14242764
|
||
11.43320932 12.12454895 14.01933428 14.51774982 15.31230297
|
||
15.48193495 16.24834924
|
||
|
||
6 B2g -0.46135555 0.69427752 2.17243939 2.63672436 4.88391213
|
||
4.97195669 5.59252804 7.87186915 13.05914102 13.27460825
|
||
14.66635038 15.30801363 15.59408547 19.95318141 31.82301657
|
||
35.65499619
|
||
|
||
7 B3g -0.46135555 0.69427752 2.17243939 2.63672436 4.88391213
|
||
4.97195669 5.59252804 7.87186915 13.05914102 13.27460825
|
||
14.66635038 15.30801363 15.59408547 19.95318141 31.82301657
|
||
35.65499619
|
||
|
||
8 Au 1.91623348 5.37298877 6.00552948 12.12454895 14.51774982
|
||
15.48193495 16.24834924 31.50067284
|
||
|
||
E(LUMO) : 0.40736587 au (symmetry 5)
|
||
- E(HOMO) : -0.46135555 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.86872142 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.618 0.322
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.253679459634
|
||
@ Nuclear repulsion: 47.647058823529
|
||
@ Electronic energy: -245.900738283164
|
||
|
||
@ Final gradient norm: 0.000000769191
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 09:18:44 2020
|
||
Host name : nazare034.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 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 0.7087 -0.0107 0.0019 0.0845 -0.0101 -0.0000 0.1408
|
||
2 F :s 0.0083 0.6229 0.2602 0.0621 -0.0007 -0.0000 0.8283
|
||
3 F :s -0.0003 0.0102 -0.0313 -0.8616 0.2649 -0.0000 -1.7480
|
||
4 F :s -0.0023 -0.0716 0.0559 0.0793 -0.0101 0.0000 1.5297
|
||
5 F :s -0.0027 -0.1133 0.1988 2.9945 -0.3681 0.0000 2.6858
|
||
6 F :pz -0.0115 -0.3252 0.6736 -0.1710 -0.1264 0.0000 -0.2064
|
||
7 F :pz 0.0059 -0.0101 -0.0028 0.1639 0.3473 -0.0000 -0.4947
|
||
8 F :pz 0.0061 0.0964 -0.0584 -0.7584 -1.9248 -0.0000 2.9005
|
||
9 F :pz 0.0026 0.0693 -0.0777 0.2509 1.6360 -0.0000 -1.1314
|
||
10 F :dxx -0.0006 -0.0004 0.0018 -0.0307 0.0040 -0.0055 -0.0551
|
||
11 F :dyy -0.0006 -0.0004 0.0018 -0.0307 0.0040 0.0055 -0.0551
|
||
12 F :dzz -0.0002 0.0035 -0.0033 -0.0313 0.0048 -0.0000 -0.0321
|
||
13 F :dxx 0.0004 -0.0062 0.0040 -0.0583 0.0084 -0.0248 -0.1262
|
||
14 F :dyy 0.0004 -0.0062 0.0040 -0.0583 0.0084 0.0248 -0.1262
|
||
15 F :dzz -0.0009 0.0222 -0.0213 -0.0653 0.0657 0.0000 -0.1829
|
||
16 F :dxx -0.0001 -0.0001 -0.0096 -0.5661 0.1718 -0.3078 -1.0932
|
||
17 F :dyy -0.0001 -0.0001 -0.0096 -0.5661 0.1718 0.3078 -1.0932
|
||
18 F :dzz 0.0002 0.0102 -0.0263 -0.5723 0.0725 -0.0000 -0.5201
|
||
19 F :fxxz -0.0002 0.0002 -0.0004 0.0048 0.0104 0.0017 -0.0112
|
||
20 F :fyyz -0.0002 0.0002 -0.0004 0.0048 0.0104 -0.0017 -0.0112
|
||
21 F :fzzz -0.0003 -0.0024 0.0020 0.0036 0.0089 -0.0000 -0.0129
|
||
22 F :fxxz -0.0001 -0.0033 -0.0007 0.0760 0.1949 0.0008 -0.2693
|
||
23 F :fyyz -0.0001 -0.0033 -0.0007 0.0760 0.1949 -0.0008 -0.2693
|
||
24 F :fzzz -0.0003 -0.0081 0.0035 0.0790 0.2154 0.0000 -0.3461
|
||
25 F :g500 -0.0001 0.0004 -0.0002 -0.0101 0.0019 0.0061 -0.0173
|
||
26 F :g500 -0.0002 0.0008 -0.0004 -0.0203 0.0037 0.0000 -0.0346
|
||
27 F :g500 -0.0001 -0.0004 0.0003 -0.0213 0.0069 0.0051 -0.0454
|
||
28 F :g500 -0.0001 0.0004 -0.0002 -0.0101 0.0019 -0.0061 -0.0173
|
||
29 F :g500 -0.0001 -0.0004 0.0003 -0.0213 0.0069 -0.0051 -0.0454
|
||
30 F :g500 0.0000 -0.0002 0.0001 -0.0102 -0.0002 -0.0000 -0.0116
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1710 0.0603 0.0000 0.2044 -0.3328 -0.0000
|
||
2 F :s -0.9991 0.2806 -0.0000 0.5048 -0.7038 -0.0000
|
||
3 F :s 1.4889 -0.5106 0.0000 -3.8671 4.1399 -0.0000
|
||
4 F :s -2.1289 3.3033 -0.0000 5.5422 -7.2360 0.0000
|
||
5 F :s -2.1981 -0.4959 -0.0000 2.0728 -2.0410 0.0000
|
||
6 F :pz -0.4907 -0.1072 -0.0000 -0.1063 0.2453 0.0000
|
||
7 F :pz -0.7932 -2.2511 -0.0000 -0.2950 -0.4301 -0.0000
|
||
8 F :pz 4.0902 7.9319 0.0000 3.7648 3.2949 -0.0000
|
||
9 F :pz -0.7921 0.0766 0.0000 -0.8170 -0.5312 -0.0000
|
||
10 F :dxx 0.0515 -0.0175 -0.0210 -0.0758 0.1446 0.0678
|
||
11 F :dyy 0.0515 -0.0175 0.0210 -0.0758 0.1446 -0.0678
|
||
12 F :dzz 0.0644 -0.0396 0.0000 -0.1033 0.1352 -0.0000
|
||
13 F :dxx 0.1087 -0.0508 -0.0116 -0.2105 0.3442 0.0207
|
||
14 F :dyy 0.1087 -0.0508 0.0116 -0.2105 0.3442 -0.0207
|
||
15 F :dzz 0.0535 0.1275 0.0000 -0.6715 0.1376 0.0000
|
||
16 F :dxx 0.7080 0.2842 0.1395 -1.1700 0.9788 -0.1872
|
||
17 F :dyy 0.7080 0.2842 -0.1395 -1.1700 0.9788 0.1872
|
||
18 F :dzz 1.1704 -1.5117 0.0000 -0.4741 1.4109 -0.0000
|
||
19 F :fxxz -0.0222 -0.0156 -0.0225 -0.0369 -0.0435 -0.0167
|
||
20 F :fyyz -0.0222 -0.0156 0.0225 -0.0369 -0.0435 0.0167
|
||
21 F :fzzz -0.0175 -0.0442 0.0000 -0.0187 -0.0283 0.0000
|
||
22 F :fxxz -0.4056 -0.9578 0.2877 -0.4596 -0.4571 0.1356
|
||
23 F :fyyz -0.4056 -0.9578 -0.2877 -0.4596 -0.4571 -0.1356
|
||
24 F :fzzz -0.4696 -0.8313 -0.0000 -0.6222 -0.5770 0.0000
|
||
25 F :g500 0.0190 -0.0091 -0.0157 -0.0285 0.0516 0.0439
|
||
26 F :g500 0.0380 -0.0181 0.0000 -0.0570 0.1032 0.0000
|
||
27 F :g500 0.0331 -0.0119 -0.0109 -0.0931 0.0918 0.0537
|
||
28 F :g500 0.0190 -0.0091 0.0157 -0.0285 0.0516 -0.0439
|
||
29 F :g500 0.0331 -0.0119 0.0109 -0.0931 0.0918 -0.0537
|
||
30 F :g500 0.0228 -0.0138 0.0000 -0.0279 0.0522 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6782 -0.2598 -0.0886 -0.6921 -0.0000 0.3540 -0.5470
|
||
2 F :px -0.0003 0.4619 0.2452 -1.5626 0.0000 0.0082 1.2602
|
||
3 F :px -0.0211 -2.2129 -1.2410 6.6918 0.0000 0.2734 -6.8549
|
||
4 F :px -0.0757 1.0045 0.2367 -0.6349 0.0000 -0.1131 0.6567
|
||
5 F :dxz -0.0058 0.0046 -0.0118 0.0020 0.0000 0.1089 0.0298
|
||
6 F :dxz -0.0203 0.0123 -0.0679 0.0085 -0.0000 0.0571 0.0566
|
||
7 F :dxz -0.0175 0.0081 -0.7182 -0.0238 0.0000 -0.4571 -0.0791
|
||
8 F :fxxx -0.0003 0.0123 0.0037 -0.0317 0.0130 -0.0131 0.0709
|
||
9 F :fxyy -0.0003 0.0123 0.0037 -0.0317 -0.0391 -0.0131 0.0709
|
||
10 F :fxzz 0.0029 0.0103 0.0060 -0.0346 -0.0000 -0.0086 0.0736
|
||
11 F :fxxx -0.0007 0.2349 0.1138 -0.7403 -0.1376 -0.0541 1.0550
|
||
12 F :fxyy -0.0007 0.2349 0.1138 -0.7403 0.4128 -0.0541 1.0550
|
||
13 F :fxzz 0.0060 0.2287 0.1128 -0.7418 0.0000 -0.2394 0.9371
|
||
14 F :g500 -0.0000 0.0006 0.0169 0.0004 0.0019 0.0755 0.0155
|
||
15 F :g500 -0.0000 0.0006 0.0169 0.0004 -0.0058 0.0755 0.0155
|
||
16 F :g500 -0.0012 0.0007 0.0096 0.0029 0.0000 0.0581 0.0140
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0287 0.0000 -1.5800 4.8845
|
||
2 F :px 0.4274 0.0000 0.7277 -2.3427
|
||
3 F :px -0.6757 -0.0000 1.5253 -5.3595
|
||
4 F :px -0.0173 0.0000 0.3278 -0.9949
|
||
5 F :dxz -0.0940 0.0000 0.0726 0.0485
|
||
6 F :dxz -0.0331 -0.0000 -0.8665 -1.1687
|
||
7 F :dxz 0.5413 0.0000 -0.1674 -0.0629
|
||
8 F :fxxx -0.0123 0.0060 -0.0746 0.0091
|
||
9 F :fxyy -0.0123 -0.0180 -0.0746 0.0091
|
||
10 F :fxzz 0.0486 -0.0000 0.1842 0.1551
|
||
11 F :fxxx 0.2555 -0.0197 -0.1258 0.5316
|
||
12 F :fxyy 0.2555 0.0591 -0.1258 0.5316
|
||
13 F :fxzz -0.4320 0.0000 -0.1697 0.4962
|
||
14 F :g500 -0.0672 -0.1332 0.2469 0.1767
|
||
15 F :g500 -0.0672 0.3996 0.2469 0.1767
|
||
16 F :g500 -0.0760 0.0000 -0.0235 0.1227
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6782 -0.2598 -0.0886 -0.6921 -0.0000 0.3540 -0.5470
|
||
2 F :py -0.0003 0.4619 0.2452 -1.5626 0.0000 0.0082 1.2602
|
||
3 F :py -0.0211 -2.2129 -1.2410 6.6918 0.0000 0.2734 -6.8549
|
||
4 F :py -0.0757 1.0045 0.2367 -0.6349 0.0000 -0.1131 0.6567
|
||
5 F :dyz -0.0058 0.0046 -0.0118 0.0020 -0.0000 0.1089 0.0298
|
||
6 F :dyz -0.0203 0.0123 -0.0679 0.0085 -0.0000 0.0571 0.0566
|
||
7 F :dyz -0.0175 0.0081 -0.7182 -0.0238 0.0000 -0.4571 -0.0791
|
||
8 F :fxxy -0.0003 0.0123 0.0037 -0.0317 -0.0391 -0.0131 0.0709
|
||
9 F :fyyy -0.0003 0.0123 0.0037 -0.0317 0.0130 -0.0131 0.0709
|
||
10 F :fyzz 0.0029 0.0103 0.0060 -0.0346 -0.0000 -0.0086 0.0736
|
||
11 F :fxxy -0.0007 0.2349 0.1138 -0.7403 0.4128 -0.0541 1.0550
|
||
12 F :fyyy -0.0007 0.2349 0.1138 -0.7403 -0.1376 -0.0541 1.0550
|
||
13 F :fyzz 0.0060 0.2287 0.1128 -0.7418 -0.0000 -0.2394 0.9371
|
||
14 F :g500 -0.0000 0.0006 0.0169 0.0004 -0.0058 0.0755 0.0155
|
||
15 F :g500 -0.0000 0.0006 0.0169 0.0004 0.0019 0.0755 0.0155
|
||
16 F :g500 -0.0012 0.0007 0.0096 0.0029 -0.0000 0.0581 0.0140
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0287 0.0000 -1.5800 4.8845
|
||
2 F :py 0.4274 -0.0000 0.7277 -2.3427
|
||
3 F :py -0.6757 -0.0000 1.5253 -5.3595
|
||
4 F :py -0.0173 -0.0000 0.3278 -0.9949
|
||
5 F :dyz -0.0940 0.0000 0.0726 0.0485
|
||
6 F :dyz -0.0331 -0.0000 -0.8665 -1.1687
|
||
7 F :dyz 0.5413 0.0000 -0.1674 -0.0629
|
||
8 F :fxxy -0.0123 -0.0180 -0.0746 0.0091
|
||
9 F :fyyy -0.0123 0.0060 -0.0746 0.0091
|
||
10 F :fyzz 0.0486 -0.0000 0.1842 0.1551
|
||
11 F :fxxy 0.2555 0.0591 -0.1258 0.5316
|
||
12 F :fyyy 0.2555 -0.0197 -0.1258 0.5316
|
||
13 F :fyzz -0.4320 0.0000 -0.1697 0.4962
|
||
14 F :g500 -0.0672 0.3996 0.2469 0.1767
|
||
15 F :g500 -0.0672 -0.1332 0.2469 0.1767
|
||
16 F :g500 -0.0760 0.0000 -0.0235 0.1227
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0110 0.0420 0.1356 -0.0263 -0.0000 -0.1755 -0.0392
|
||
2 F :dxy 0.0495 0.0232 0.0413 -0.0576 0.0000 3.9692 0.4985
|
||
3 F :dxy 0.6155 -0.2791 -0.3744 0.0580 0.0000 0.0974 -0.0137
|
||
4 F :fxyz -0.0034 0.0451 -0.0335 -0.1837 -0.0000 -0.0959 0.7993
|
||
5 F :fxyz -0.0017 -0.5754 0.2712 0.1366 0.0000 0.0198 -0.3266
|
||
6 F :g500 -0.0123 0.0314 0.0878 -0.0733 -0.2009 -0.5042 -0.0906
|
||
7 F :g500 -0.0123 0.0314 0.0878 -0.0733 0.2009 -0.5042 -0.0906
|
||
8 F :g500 -0.0103 0.0218 0.1074 0.3856 -0.0000 -0.4868 0.0675
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7845
|
||
2 F :dxy 15.3257
|
||
3 F :dxy -0.4220
|
||
4 F :fxyz -0.0112
|
||
5 F :fxyz 0.0199
|
||
6 F :g500 -1.6383
|
||
7 F :g500 -1.6383
|
||
8 F :g500 -1.6286
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7086 -0.0030 -0.0067 -0.1017 -0.0382 -0.0000 -0.0723
|
||
2 F :s 0.0069 0.6545 -0.2537 -0.3508 0.3047 -0.0000 -0.2649
|
||
3 F :s 0.0005 0.0033 0.3477 1.2249 0.9887 0.0000 0.0341
|
||
4 F :s -0.0027 0.0267 -2.2018 3.7745 -1.8960 -0.0000 11.7699
|
||
5 F :s -0.0032 0.0806 -7.3427 -15.9763 -12.8985 -0.0000 0.8332
|
||
6 F :pz -0.0117 0.2737 -0.0047 0.3634 -0.6009 -0.0000 -0.8127
|
||
7 F :pz 0.0074 -0.0024 -0.2724 0.3151 -0.3123 -0.0000 1.5565
|
||
8 F :pz 0.0046 -0.0557 3.3811 -2.5251 3.9701 0.0000 -15.7099
|
||
9 F :pz 0.0030 -0.0416 3.2911 3.4920 3.8458 0.0000 -1.2314
|
||
10 F :dxx -0.0005 0.0024 0.0059 0.0346 0.0288 -0.0011 0.0107
|
||
11 F :dyy -0.0005 0.0024 0.0059 0.0346 0.0288 0.0011 0.0107
|
||
12 F :dzz -0.0001 -0.0005 -0.0090 0.0451 -0.0040 0.0000 0.0651
|
||
13 F :dxx 0.0005 0.0015 0.0153 0.0869 0.0704 -0.0400 0.0298
|
||
14 F :dyy 0.0005 0.0015 0.0153 0.0869 0.0704 0.0400 0.0298
|
||
15 F :dzz -0.0013 -0.0027 0.0338 0.1133 0.0711 0.0000 0.0191
|
||
16 F :dxx 0.0003 0.0074 0.2327 1.2781 0.8441 -0.5077 0.6140
|
||
17 F :dyy 0.0003 0.0074 0.2327 1.2781 0.8441 0.5077 0.6140
|
||
18 F :dzz 0.0002 -0.0023 -0.6824 1.8794 -0.4571 -0.0000 4.3307
|
||
19 F :fxxz -0.0003 0.0001 -0.0032 0.0024 -0.0044 -0.0033 0.0198
|
||
20 F :fyyz -0.0003 0.0001 -0.0032 0.0024 -0.0044 0.0033 0.0198
|
||
22 F :fxxz -0.0000 0.0025 -0.1582 0.1320 -0.1905 0.0225 0.7855
|
||
23 F :fyyz -0.0000 0.0025 -0.1582 0.1320 -0.1905 -0.0225 0.7855
|
||
24 F :fzzz 0.0002 0.0036 -0.0521 0.0713 -0.0494 -0.0000 0.3848
|
||
25 F :g500 -0.0001 0.0004 0.0048 0.0123 0.0122 0.0099 -0.0037
|
||
26 F :g500 -0.0002 0.0007 0.0096 0.0247 0.0244 0.0000 -0.0073
|
||
27 F :g500 -0.0001 0.0005 -0.0003 0.0261 0.0099 0.0057 0.0234
|
||
28 F :g500 -0.0001 0.0004 0.0048 0.0123 0.0122 -0.0099 -0.0037
|
||
29 F :g500 -0.0001 0.0005 -0.0003 0.0261 0.0099 -0.0057 0.0234
|
||
30 F :g500 -0.0000 0.0001 -0.0133 0.0218 -0.0117 0.0000 0.0634
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.2258 -0.0313 0.0186 0.0000 -0.3902
|
||
2 F :s 1.3634 -0.1421 0.1005 0.0000 -0.8141
|
||
3 F :s -3.3440 -1.0767 1.1855 -0.0000 7.5106
|
||
4 F :s 2.9192 26.5965 9.0770 0.0000 -10.8051
|
||
5 F :s 19.9766 4.4005 -4.5778 0.0000 -14.7404
|
||
6 F :pz -0.0775 0.5052 -0.6314 0.0000 0.0518
|
||
7 F :pz -0.0705 6.5026 6.2920 0.0000 0.3309
|
||
8 F :pz -2.4430 -46.0190 -29.3173 -0.0000 0.6007
|
||
9 F :pz -4.1828 -2.1080 1.0021 -0.0000 2.5709
|
||
10 F :dxx -0.0847 -0.0155 0.0014 -0.0757 0.1766
|
||
11 F :dyy -0.0847 -0.0155 0.0014 0.0757 0.1766
|
||
12 F :dzz -0.0606 0.0912 0.0052 -0.0000 0.1772
|
||
13 F :dxx -0.2419 -0.0278 0.0509 -0.0151 0.5725
|
||
14 F :dyy -0.2419 -0.0278 0.0509 0.0151 0.5725
|
||
15 F :dzz -0.2741 -0.0020 0.2835 -0.0000 0.6839
|
||
16 F :dxx -2.5853 0.9347 1.7290 0.4161 2.8382
|
||
17 F :dyy -2.5853 0.9347 1.7290 -0.4161 2.8382
|
||
18 F :dzz -1.2515 8.2505 4.2768 0.0000 2.1279
|
||
19 F :fxxz 0.0000 0.0843 0.0914 0.0160 -0.0021
|
||
20 F :fyyz 0.0000 0.0843 0.0914 -0.0160 -0.0021
|
||
21 F :fzzz 0.0080 0.0010 0.0156 0.0000 -0.0150
|
||
22 F :fxxz 0.0623 2.8591 2.2397 -0.2030 0.0914
|
||
23 F :fyyz 0.0623 2.8591 2.2397 0.2030 0.0914
|
||
24 F :fzzz -0.0442 2.0133 2.5392 0.0000 0.0702
|
||
25 F :g500 -0.0351 -0.0203 0.0091 -0.0494 0.0711
|
||
26 F :g500 -0.0701 -0.0407 0.0183 -0.0000 0.1422
|
||
27 F :g500 -0.0525 0.0191 -0.0055 -0.0342 0.1278
|
||
28 F :g500 -0.0351 -0.0203 0.0091 0.0494 0.0711
|
||
29 F :g500 -0.0525 0.0191 -0.0055 0.0342 0.1278
|
||
30 F :g500 -0.0171 0.1330 0.0247 -0.0000 0.0708
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7747 -0.3419 0.5946 -0.1928 0.0000 -0.4192 0.5052
|
||
2 F :px 0.0022 0.5731 1.2024 -2.2620 -0.0000 0.9004 -1.9674
|
||
3 F :px 0.0176 -2.5518 -4.4688 10.3867 0.0000 -2.9444 10.7865
|
||
4 F :px 0.1360 2.2029 1.5563 -0.1840 -0.0000 1.2385 -0.3777
|
||
5 F :dxz 0.0017 -0.0045 -0.0277 -0.0235 0.0000 -0.0183 -0.0051
|
||
6 F :dxz 0.0045 0.0202 0.0426 0.0733 -0.0000 0.3621 0.2368
|
||
7 F :dxz -0.0015 -0.1638 -1.4519 -2.7890 -0.0000 -2.0396 -2.5043
|
||
8 F :fxxx 0.0004 0.0118 0.0247 -0.0219 0.0140 0.0505 -0.0536
|
||
9 F :fxyy 0.0004 0.0118 0.0247 -0.0219 -0.0419 0.0505 -0.0536
|
||
10 F :fxzz 0.0001 0.0100 0.0143 -0.0373 -0.0000 0.0236 -0.0817
|
||
11 F :fxxx 0.0023 0.2622 0.5291 -0.9574 -0.1678 0.5832 -1.2983
|
||
12 F :fxyy 0.0023 0.2622 0.5291 -0.9574 0.5033 0.5832 -1.2983
|
||
13 F :fxzz 0.0024 0.3091 0.7710 -0.6049 -0.0000 1.4508 -0.3352
|
||
14 F :g500 -0.0002 -0.0014 -0.0033 0.0049 -0.0005 -0.0101 0.0051
|
||
15 F :g500 -0.0002 -0.0014 -0.0033 0.0049 0.0014 -0.0101 0.0051
|
||
16 F :g500 0.0001 -0.0059 -0.0272 -0.0383 -0.0000 -0.0852 -0.0631
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0037 2.5475 -0.0000 4.2197
|
||
2 F :px -0.0221 -0.9887 -0.0000 -1.6831
|
||
3 F :px -2.0423 -1.6073 -0.0000 -6.2347
|
||
4 F :px -0.4172 -0.0911 0.0000 -0.8812
|
||
5 F :dxz 0.3041 -0.1859 0.0000 -0.0845
|
||
6 F :dxz -0.2068 -0.2428 -0.0000 1.7290
|
||
7 F :dxz 2.0367 -1.4785 0.0000 0.6732
|
||
8 F :fxxx -0.0163 0.0545 0.0139 -0.0149
|
||
9 F :fxyy -0.0163 0.0545 -0.0418 -0.0149
|
||
10 F :fxzz 0.0330 -0.0441 0.0000 0.1377
|
||
11 F :fxxx 0.1031 0.2105 0.0213 0.6112
|
||
12 F :fxyy 0.1031 0.2105 -0.0640 0.6112
|
||
13 F :fxzz -1.2714 1.1584 -0.0000 0.2661
|
||
14 F :g500 0.1721 0.1186 -0.1615 -0.2696
|
||
15 F :g500 0.1721 0.1186 0.4845 -0.2696
|
||
16 F :g500 0.2150 -0.3483 0.0000 -0.0845
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7747 -0.3419 0.5946 -0.1928 0.0000 -0.4192 0.5052
|
||
2 F :py 0.0022 0.5731 1.2024 -2.2620 -0.0000 0.9004 -1.9674
|
||
3 F :py 0.0176 -2.5518 -4.4688 10.3867 0.0000 -2.9444 10.7865
|
||
4 F :py 0.1360 2.2029 1.5563 -0.1840 -0.0000 1.2385 -0.3777
|
||
5 F :dyz 0.0017 -0.0045 -0.0277 -0.0235 0.0000 -0.0183 -0.0051
|
||
6 F :dyz 0.0045 0.0202 0.0426 0.0733 -0.0000 0.3621 0.2368
|
||
7 F :dyz -0.0015 -0.1638 -1.4519 -2.7890 -0.0000 -2.0396 -2.5043
|
||
8 F :fxxy 0.0004 0.0118 0.0247 -0.0219 -0.0419 0.0505 -0.0536
|
||
9 F :fyyy 0.0004 0.0118 0.0247 -0.0219 0.0140 0.0505 -0.0536
|
||
10 F :fyzz 0.0001 0.0100 0.0143 -0.0373 -0.0000 0.0236 -0.0817
|
||
11 F :fxxy 0.0023 0.2622 0.5291 -0.9574 0.5033 0.5832 -1.2983
|
||
12 F :fyyy 0.0023 0.2622 0.5291 -0.9574 -0.1678 0.5832 -1.2983
|
||
13 F :fyzz 0.0024 0.3091 0.7710 -0.6049 -0.0000 1.4508 -0.3352
|
||
14 F :g500 -0.0002 -0.0014 -0.0033 0.0049 0.0014 -0.0101 0.0051
|
||
15 F :g500 -0.0002 -0.0014 -0.0033 0.0049 -0.0005 -0.0101 0.0051
|
||
16 F :g500 0.0001 -0.0059 -0.0272 -0.0383 -0.0000 -0.0852 -0.0631
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0037 2.5475 -0.0000 4.2197
|
||
2 F :py -0.0221 -0.9887 0.0000 -1.6831
|
||
3 F :py -2.0423 -1.6073 -0.0000 -6.2347
|
||
4 F :py -0.4172 -0.0911 0.0000 -0.8812
|
||
5 F :dyz 0.3041 -0.1859 0.0000 -0.0845
|
||
6 F :dyz -0.2068 -0.2428 -0.0000 1.7290
|
||
7 F :dyz 2.0367 -1.4785 0.0000 0.6732
|
||
8 F :fxxy -0.0163 0.0545 -0.0418 -0.0149
|
||
9 F :fyyy -0.0163 0.0545 0.0139 -0.0149
|
||
10 F :fyzz 0.0330 -0.0441 0.0000 0.1377
|
||
11 F :fxxy 0.1031 0.2105 -0.0640 0.6112
|
||
12 F :fyyy 0.1031 0.2105 0.0213 0.6112
|
||
13 F :fyzz -1.2714 1.1584 -0.0000 0.2661
|
||
14 F :g500 0.1721 0.1186 0.4845 -0.2696
|
||
15 F :g500 0.1721 0.1186 -0.1615 -0.2696
|
||
16 F :g500 0.2150 -0.3483 0.0000 -0.0845
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0023 0.1513 -0.0714 -0.0000 -0.1238 -0.1521 -0.1654
|
||
2 F :dxy 0.0800 0.0303 0.0522 0.0000 3.1139 1.7803 2.2957
|
||
3 F :dxy 1.0154 -0.8323 -0.4166 0.0000 0.3301 -0.3282 -0.0355
|
||
4 F :fxyz 0.0066 -0.0319 -0.0783 -0.0000 0.0210 -0.7005 0.4798
|
||
5 F :fxyz -0.0449 0.4060 1.1837 0.0000 -0.4025 0.8729 0.1954
|
||
6 F :g500 -0.0198 0.0988 -0.0419 -0.2075 -0.4439 -0.1821 -0.2327
|
||
7 F :g500 -0.0198 0.0988 -0.0419 0.2075 -0.4439 -0.1821 -0.2327
|
||
8 F :g500 -0.0114 0.0685 -0.0538 -0.0000 0.0009 -0.5767 -0.7719
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7964
|
||
2 F :dxy 15.3408
|
||
3 F :dxy -0.4924
|
||
4 F :fxyz 0.0147
|
||
5 F :fxyz -0.0264
|
||
6 F :g500 -1.6303
|
||
7 F :g500 -1.6303
|
||
8 F :g500 -1.6356
|
||
|
||
Total CPU time used in SIRIUS : 0.67 seconds
|
||
Total wall time used in SIRIUS : 0.33 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 09:18:44 2020
|
||
Host name : nazare034.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 -26.3755
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3731
|
||
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 : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.7814873070908561
|
||
Iter. 1: Coupled cluster CC2 energy : -198.7814568539483844
|
||
Iter. 2: Coupled cluster CC2 energy : -198.7835140894820256
|
||
Iter. 3: Coupled cluster CC2 energy : -198.7837100343756731
|
||
Iter. 4: Coupled cluster CC2 energy : -198.7836557712435877
|
||
Iter. 5: Coupled cluster CC2 energy : -198.7836540722563541
|
||
Iter. 6: Coupled cluster CC2 energy : -198.7836549861513618
|
||
Iter. 7: Coupled cluster CC2 energy : -198.7836550456450766
|
||
Iter. 8: Coupled cluster CC2 energy : -198.7836550242080875
|
||
Iter. 9: Coupled cluster CC2 energy : -198.7836550238699829
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.783655023870
|
||
Final 2-norm of the CC vector function: 1.80980785D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2536794596
|
||
|
||
Total MP2 energy: -198.7814873071
|
||
|
||
Total CC2 energy: -198.7836550239
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7682743317 20.9058080174
|
||
2 0.8352773990 22.7290542272
|
||
3 1.0463923633 28.4737846319
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.015380692211920
|
||
@@ 1 2 -197.948377624830471
|
||
@@ 1 3 -197.737262660578438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2469 %
|
||
|
||
Double Excitation Contribution : 2.7531 %
|
||
|
||
||T1||/||T2|| : 5.9432
|
||
|
||
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 | 113 | | 0.694464 |
|
||
| 7 7 | 1 1 | 128 | | -0.694464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048619 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.048619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197228
|
||
|
||
Printed all double excitations greater than 0.033185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4229 %
|
||
|
||
Double Excitation Contribution : 3.5771 %
|
||
|
||
||T1||/||T2|| : 5.1919
|
||
|
||
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 | 113 | | 0.681629 |
|
||
| 7 7 | 1 1 | 128 | | 0.681629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.050784 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.083983 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.050784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.196390
|
||
|
||
Printed all double excitations greater than 0.037826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5792 %
|
||
|
||
Double Excitation Contribution : 3.4208 %
|
||
|
||
||T1||/||T2|| : 5.3135
|
||
|
||
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 | 28 | | 0.954795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.042709 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.055294 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.055294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.196549
|
||
|
||
Printed all double excitations greater than 0.036991
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7324488098 19.9309459763
|
||
2 0.7538760384 20.5140105270
|
||
3 0.9928997231 27.0181758477
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.051206214117201
|
||
@@ 1 2 -198.029778985492214
|
||
@@ 1 3 -197.790755300754540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0977 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4192 % / 0.4832 %
|
||
|
||
||T1||/||T2|| : 10.4797
|
||
|
||
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 | 113 | | 0.689237 |
|
||
| 7 7 | 1 1 | 128 | | 0.689237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.034551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3099 % / 0.7192 %
|
||
|
||
||T1||/||T2|| : 9.8070
|
||
|
||
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 | 113 | | -0.698172 |
|
||
| 7 7 | 1 1 | 128 | | 0.698172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.039841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8697 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 0.7411 %
|
||
|
||
||T1||/||T2|| : 9.3528
|
||
|
||
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 | 28 | | 0.960170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.026955 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.026955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5020979593 13.6627804820
|
||
2 0.9318229631 25.3561926637
|
||
3 1.0748002041 29.2468013040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.281557064552487
|
||
@@ 2 2 -197.851832060802508
|
||
@@ 2 3 -197.708854819722433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3545 %
|
||
|
||
Double Excitation Contribution : 3.6455 %
|
||
|
||
||T1||/||T2|| : 5.1411
|
||
|
||
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 | 81 | | 0.974944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.064696 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.042933 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | -0.038256 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.042023 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.076144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196321
|
||
|
||
Printed all double excitations greater than 0.038186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6904 %
|
||
|
||
Double Excitation Contribution : 2.3096 %
|
||
|
||
||T1||/||T2|| : 6.5037
|
||
|
||
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 | 82 | | 0.765941 |
|
||
| 5 6 | 3 1 | 83 | | -0.591170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.030929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197677
|
||
|
||
Printed all double excitations greater than 0.030394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4627 %
|
||
|
||
Double Excitation Contribution : 4.5373 %
|
||
|
||
||T1||/||T2|| : 4.5869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.840581 |
|
||
| 2 1 | 1 2 | 16 | | 0.433014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.045535 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.055068 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | -0.047483 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.054248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4847930264 13.1918893045
|
||
2 0.8766760951 23.8555700509
|
||
3 1.0440602700 28.4103251448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.298861997438365
|
||
@@ 2 2 -197.906978928790721
|
||
@@ 2 3 -197.739594753890145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4023 % / 0.8313 %
|
||
|
||
||T1||/||T2|| : 8.9480
|
||
|
||
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 | 81 | | 0.979448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.028319 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.031715 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.034644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2244 % / 0.5043 %
|
||
|
||
||T1||/||T2|| : 11.6721
|
||
|
||
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 | 82 | | 0.719168 |
|
||
| 5 6 | 3 1 | 83 | | -0.648573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 15 2 2 | 16 42 | (+) 4772 | -0.003587 |
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004516 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.003923 |
|
||
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005708 |
|
||
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006320 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004753 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.004671 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.003968 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.004671 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.003968 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.003746 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.003845 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003497 |
|
||
| 2 5 1 5 | 9 15 2 1 | 24 99 | (+) 11392 | 0.003691 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.007456 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.010265 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.003722 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.010490 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.005793 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.006283 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008816 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004199 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | (+) 11956 | -0.003450 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.005537 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.004735 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.005633 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.004216 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.006415 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.006050 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (-) 11530 | 0.003883 |
|
||
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004149 |
|
||
| 1 5 2 5 | 1 17 1 1 | 31 101 | (+) 11631 | 0.004425 |
|
||
| 1 5 2 5 | 1 17 1 1 | 31 101 | (-) 11631 | -0.004198 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.004489 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.004532 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.003849 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006277 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006144 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004784 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004421 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005686 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006279 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (+) 12000 | -0.003974 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004515 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.005198 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.006316 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005044 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004568 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.003465 |
|
||
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.005842 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006605 |
|
||
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.007745 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.003926 |
|
||
| 6 5 5 5 | 12 16 1 1 | 77 100 | (+) 11561 | -0.003953 |
|
||
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.003805 |
|
||
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.003919 |
|
||
| 6 5 5 5 | 2 20 1 1 | 67 104 | (+) 12015 | 0.003487 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.008148 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004822 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005765 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.004828 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.003432 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.007241 |
|
||
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.005475 |
|
||
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006832 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.007190 |
|
||
| 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | -0.004596 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007788 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008525 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.004124 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004832 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005586 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.004532 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.003849 |
|
||
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004985 |
|
||
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.004414 |
|
||
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006048 |
|
||
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.005629 |
|
||
| 7 3 6 1 | 4 14 1 2 | 58 29 | (+) 18882 | -0.003511 |
|
||
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005609 |
|
||
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004864 |
|
||
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.003827 |
|
||
| 6 5 1 1 | 11 11 2 2 | 26 39 | (-) 30650 | 0.003511 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007542 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.007685 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007122 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.007345 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004404 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.004910 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.005652 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.006664 |
|
||
| 6 5 1 1 | 12 13 2 2 | 27 41 | (-) 30883 | -0.003490 |
|
||
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.005497 |
|
||
| 6 5 1 1 | 6 15 2 2 | 21 43 | (+) 31109 | -0.004474 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007175 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008180 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.006968 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.006433 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006151 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006090 |
|
||
| 5 5 2 1 | 12 12 1 2 | 42 40 | (-) 30782 | -0.003705 |
|
||
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.003418 |
|
||
| 5 5 2 1 | 24 12 1 2 | 54 40 | (+) 30794 | -0.004217 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005056 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.008457 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.005792 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.007418 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.005310 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.005769 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005358 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007912 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004601 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.005552 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006481 |
|
||
| 1 5 6 1 | 17 11 1 2 | 98 39 | (-) 30722 | -0.003762 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007108 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.008169 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006373 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007079 |
|
||
| 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.003975 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.006962 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.003979 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.005239 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.006164 |
|
||
| 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003986 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004039 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | (-) 38644 | 0.003914 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004097 |
|
||
| 1 1 6 5 | 17 15 1 1 | 98 101 | (-) 37914 | 0.003470 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.003872 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.004598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.199270
|
||
|
||
|
||
Printed all double excitations greater than 0.003414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4134 % / 0.8938 %
|
||
|
||
||T1||/||T2|| : 8.6887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.758528 |
|
||
| 2 1 | 1 2 | 16 | | 0.440630 |
|
||
| 5 6 | 3 1 | 83 | | -0.362701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (-) 4373 | 0.023186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5020979593 13.6627804820
|
||
2 0.9318229631 25.3561926637
|
||
3 1.0748002041 29.2468013040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.281557064552487
|
||
@@ 3 2 -197.851832060802536
|
||
@@ 3 3 -197.708854819722461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3545 %
|
||
|
||
Double Excitation Contribution : 3.6455 %
|
||
|
||
||T1||/||T2|| : 5.1411
|
||
|
||
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 | 89 | | 0.974944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | -0.038256 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.042933 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.042023 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.064696 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.076144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196321
|
||
|
||
Printed all double excitations greater than 0.038186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6904 %
|
||
|
||
Double Excitation Contribution : 2.3096 %
|
||
|
||
||T1||/||T2|| : 6.5037
|
||
|
||
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 | 90 | | 0.765941 |
|
||
| 5 7 | 3 1 | 91 | | -0.591170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.030929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.197677
|
||
|
||
Printed all double excitations greater than 0.030394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4627 %
|
||
|
||
Double Excitation Contribution : 4.5373 %
|
||
|
||
||T1||/||T2|| : 4.5869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.840581 |
|
||
| 3 1 | 1 2 | 16 | | 0.433014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.045535 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | -0.047483 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.055068 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.054248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042602
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4847930264 13.1918893045
|
||
2 0.8766760951 23.8555700509
|
||
3 1.0440602700 28.4103251448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.298861997438365
|
||
@@ 3 2 -197.906978928790750
|
||
@@ 3 3 -197.739594753890174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7664 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4023 % / 0.8313 %
|
||
|
||
||T1||/||T2|| : 8.9480
|
||
|
||
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 | 89 | | 0.979448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.031715 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.034644 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.028319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198763
|
||
|
||
|
||
Printed all double excitations greater than 0.022213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2244 % / 0.5043 %
|
||
|
||
||T1||/||T2|| : 11.6721
|
||
|
||
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 | 90 | | 0.719168 |
|
||
| 5 7 | 3 1 | 91 | | -0.648573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005708 |
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004516 |
|
||
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006320 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.003923 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.004671 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.003968 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004753 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.004671 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.003968 |
|
||
| 5 1 7 1 | 20 24 1 2 | 108 51 | (+) 5908 | -0.003587 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.005198 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.006316 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.006050 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (-) 12666 | 0.003883 |
|
||
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004149 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.010490 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.005793 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.004489 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.004216 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.006415 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.003465 |
|
||
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.005842 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004822 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005765 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006605 |
|
||
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.007745 |
|
||
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.003805 |
|
||
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.003919 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.004532 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.003849 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.003926 |
|
||
| 7 5 5 5 | 3 26 1 1 | 68 110 | (+) 12712 | -0.003953 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.004828 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.004124 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.010265 |
|
||
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.003722 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.003432 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.003746 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.003845 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003497 |
|
||
| 5 5 7 5 | 28 24 1 1 | 116 108 | (+) 12528 | 0.003691 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.008148 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008816 |
|
||
| 5 5 7 5 | 20 26 1 1 | 108 110 | (-) 12752 | -0.004198 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.007241 |
|
||
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.005475 |
|
||
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006832 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004199 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.004532 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.003849 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005686 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006279 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (+) 13121 | -0.003974 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004515 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006277 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006144 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004784 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004421 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005044 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004568 |
|
||
| 1 6 3 6 | 5 2 1 1 | 43 114 | (+) 13151 | 0.003487 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008525 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005586 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.007190 |
|
||
| 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | -0.004596 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | (+) 13092 | -0.003450 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.005537 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.004735 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.005633 |
|
||
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006048 |
|
||
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.005629 |
|
||
| 3 1 2 2 | 10 20 1 1 | 26 50 | (+) 20614 | -0.003511 |
|
||
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005609 |
|
||
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004864 |
|
||
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004985 |
|
||
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.004414 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.007456 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.006283 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.003827 |
|
||
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007788 |
|
||
| 8 5 5 6 | 8 18 1 1 | 54 98 | (+) 24674 | -0.004425 |
|
||
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004832 |
|
||
| 7 5 1 1 | 10 21 1 2 | 10 49 | (-) 31794 | 0.003511 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007542 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.006433 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006151 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006090 |
|
||
| 7 5 1 1 | 11 22 1 2 | 11 50 | (-) 31911 | -0.003705 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.007685 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007122 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.007345 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004404 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.006664 |
|
||
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32027 | -0.003490 |
|
||
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.005497 |
|
||
| 7 5 1 1 | 5 25 1 2 | 5 53 | (+) 32253 | -0.004474 |
|
||
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.003418 |
|
||
| 8 5 2 1 | 8 22 1 2 | 38 50 | (+) 31938 | -0.004217 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.005310 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.005769 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005358 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007175 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008180 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.006968 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006481 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005056 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007108 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.008457 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.005792 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.007418 |
|
||
| 3 5 5 1 | 1 21 1 2 | 67 49 | (-) 31851 | -0.003762 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007912 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.008169 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006373 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004601 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007079 |
|
||
| 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.003975 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.005652 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.006962 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.003979 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.004598 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.005239 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.006164 |
|
||
| 1 1 7 5 | 8 25 1 1 | 97 111 | (-) 39073 | 0.003470 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004097 |
|
||
| 1 2 7 6 | 12 4 1 1 | 101 117 | (-) 39773 | 0.003914 |
|
||
| 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003986 |
|
||
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.005552 |
|
||
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004910 |
|
||
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.003872 |
|
||
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
|
||
Printed all single excitations greater than 0.199270
|
||
|
||
|
||
Printed all double excitations greater than 0.003414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4134 % / 0.8938 %
|
||
|
||
||T1||/||T2|| : 8.6887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.758528 |
|
||
| 3 1 | 1 2 | 16 | | 0.440630 |
|
||
| 5 7 | 3 1 | 91 | | -0.362701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (-) 5524 | 0.023186 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
|
||
Printed all single excitations greater than 0.198688
|
||
|
||
|
||
Printed all double excitations greater than 0.022867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7677868289 20.8925423921
|
||
2 0.7682740784 20.9058011265
|
||
3 1.1394542201 31.0061265732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.015868194985842
|
||
@@ 4 2 -198.015380945449124
|
||
@@ 4 3 -197.644200803756661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9026 %
|
||
|
||
Double Excitation Contribution : 3.0974 %
|
||
|
||
||T1||/||T2|| : 5.5933
|
||
|
||
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 | 70 | | -0.692674 |
|
||
| 7 6 | 1 1 | 55 | | 0.692751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044194 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044194 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044189 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.196878
|
||
|
||
Printed all double excitations greater than 0.035199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7012 %
|
||
|
||
Double Excitation Contribution : 3.2988 %
|
||
|
||
||T1||/||T2|| : 5.4143
|
||
|
||
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 | 70 | | 0.692519 |
|
||
| 7 6 | 1 1 | 55 | | 0.692507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.050329 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.046631 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050330 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.046632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.196674
|
||
|
||
Printed all double excitations greater than 0.036325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.0061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1307 %
|
||
|
||
Double Excitation Contribution : 4.8693 %
|
||
|
||
||T1||/||T2|| : 4.4200
|
||
|
||
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 | 32 | | 0.687102 |
|
||
| 3 2 | 1 1 | 17 | | 0.687151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | 15841 | -0.044847 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | 17986 | -0.044847 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.044231 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.044234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.195070
|
||
|
||
Printed all double excitations greater than 0.044133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7538769880 20.5140363672
|
||
2 0.7681844858 20.9033631876
|
||
3 1.1317094039 30.7953794038
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.029778035881748
|
||
@@ 4 2 -198.015470538055411
|
||
@@ 4 3 -197.651945619959463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9710 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3099 % / 0.7191 %
|
||
|
||
||T1||/||T2|| : 9.8072
|
||
|
||
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 | 70 | | 0.698175 |
|
||
| 7 6 | 1 1 | 55 | | 0.698169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020844 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3244 % / 0.7936 %
|
||
|
||
||T1||/||T2|| : 9.4047
|
||
|
||
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 | 70 | | -0.699851 |
|
||
| 7 6 | 1 1 | 55 | | 0.699857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024204 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198879
|
||
|
||
|
||
Printed all double excitations greater than 0.021147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4957 % / 1.1469 %
|
||
|
||
||T1||/||T2|| : 7.7382
|
||
|
||
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 | 32 | | 0.696516 |
|
||
| 3 2 | 1 1 | 17 | | 0.696554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 3 1 1 1 | 83 1 | (+) 83 | -0.005839 |
|
||
| 8 2 6 1 | 3 1 1 1 | 83 1 | (-) 83 | -0.005859 |
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.013578 |
|
||
| 8 2 6 1 | 3 1 1 2 | 83 16 | (+) 1823 | 0.015288 |
|
||
| 8 2 6 1 | 5 1 1 2 | 85 16 | (+) 1825 | 0.009681 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 4441 | -0.005349 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 4671 | -0.006490 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 4671 | -0.005349 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.013577 |
|
||
| 3 5 1 6 | 1 11 1 1 | 1 91 | (+) 10441 | -0.005839 |
|
||
| 3 5 1 6 | 1 11 1 1 | 1 91 | (-) 10441 | 0.005858 |
|
||
| 3 5 1 6 | 1 11 2 1 | 16 91 | (+) 10456 | 0.015287 |
|
||
| 3 5 1 6 | 1 13 2 1 | 16 93 | (+) 10688 | 0.009680 |
|
||
| 4 1 1 1 | 8 1 1 2 | 8 28 | (+) 15732 | 0.005455 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | (+) 15813 | -0.006770 |
|
||
| 4 1 1 1 | 5 2 1 2 | 5 29 | (-) 15813 | 0.009341 |
|
||
| 4 1 1 1 | 7 2 1 2 | 7 29 | (-) 15815 | -0.007413 |
|
||
| 4 1 1 1 | 5 27 1 2 | 5 54 | (-) 17913 | 0.013180 |
|
||
| 4 1 1 1 | 7 27 1 2 | 7 54 | (-) 17915 | 0.007571 |
|
||
| 3 1 2 1 | 4 27 1 2 | 20 54 | (-) 17928 | 0.013710 |
|
||
| 3 1 2 1 | 6 27 1 2 | 22 54 | (-) 17930 | 0.007306 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | (+) 15756 | -0.008137 |
|
||
| 2 1 3 1 | 1 1 1 2 | 32 28 | (-) 15756 | 0.011198 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | (+) 15757 | -0.006799 |
|
||
| 2 1 3 1 | 2 1 1 2 | 33 28 | (-) 15757 | 0.007314 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | (+) 15760 | -0.006349 |
|
||
| 2 1 3 1 | 5 1 1 2 | 36 28 | (-) 15760 | 0.007130 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (+) 15841 | -0.007351 |
|
||
| 2 1 3 1 | 2 2 1 2 | 33 29 | (-) 15841 | 0.022781 |
|
||
| 2 1 3 1 | 3 2 1 2 | 34 29 | (-) 15842 | -0.009788 |
|
||
| 2 1 3 1 | 7 26 1 2 | 38 53 | (+) 17862 | 0.005454 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | (+) 17943 | -0.006770 |
|
||
| 2 1 3 1 | 4 27 1 2 | 35 54 | (-) 17943 | 0.009340 |
|
||
| 2 1 3 1 | 6 27 1 2 | 37 54 | (-) 17945 | -0.007413 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | -0.019390 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (-) 15856 | 0.020933 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | (+) 15857 | 0.009333 |
|
||
| 8 1 5 1 | 3 2 1 2 | 49 29 | (-) 15857 | -0.008790 |
|
||
| 7 1 6 1 | 5 1 1 2 | 59 28 | (-) 15783 | 0.013711 |
|
||
| 7 1 6 1 | 7 1 1 2 | 61 28 | (-) 15785 | 0.007307 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | (+) 17886 | -0.008137 |
|
||
| 7 1 6 1 | 8 26 1 2 | 62 53 | (-) 17886 | 0.011198 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | (+) 17887 | -0.006799 |
|
||
| 7 1 6 1 | 9 26 1 2 | 63 53 | (-) 17887 | 0.007313 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | (+) 17890 | -0.006348 |
|
||
| 7 1 6 1 | 12 26 1 2 | 66 53 | (-) 17890 | 0.007129 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.019389 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (-) 17971 | 0.020933 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | (+) 17972 | 0.009333 |
|
||
| 7 1 6 1 | 10 27 1 2 | 64 54 | (-) 17972 | -0.008790 |
|
||
| 6 1 7 1 | 5 1 1 2 | 74 28 | (-) 15798 | 0.013181 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | (+) 15800 | -0.008773 |
|
||
| 6 1 7 1 | 7 1 1 2 | 76 28 | (-) 15800 | 0.007572 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (+) 17986 | -0.007351 |
|
||
| 6 1 7 1 | 9 27 1 2 | 78 54 | (-) 17986 | 0.022781 |
|
||
| 6 1 7 1 | 10 27 1 2 | 79 54 | (-) 17987 | -0.009788 |
|
||
| 2 2 3 2 | 6 3 1 1 | 37 57 | (+) 18197 | 0.008773 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | 0.011893 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.011890 |
|
||
| 8 1 1 5 | 1 8 1 1 | 1 94 | (-) 46653 | 0.005678 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.013210 |
|
||
| 7 1 2 5 | 9 7 1 1 | 25 93 | (-) 46593 | 0.014963 |
|
||
| 7 1 2 5 | 11 7 1 1 | 27 93 | (-) 46595 | 0.010789 |
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.018476 |
|
||
| 7 1 2 5 | 9 8 1 1 | 25 94 | (-) 46677 | 0.013325 |
|
||
| 7 1 2 5 | 10 8 1 1 | 26 94 | (-) 46678 | 0.011365 |
|
||
| 7 1 2 5 | 12 8 1 1 | 28 94 | (-) 46680 | -0.006058 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.014522 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | (+) 46692 | -0.010818 |
|
||
| 6 1 3 5 | 9 8 1 1 | 40 94 | (-) 46692 | 0.011681 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | (+) 46693 | -0.008478 |
|
||
| 6 1 3 5 | 10 8 1 1 | 41 94 | (-) 46693 | 0.009706 |
|
||
| 4 1 5 5 | 5 7 1 1 | 51 93 | (-) 46619 | 0.014556 |
|
||
| 4 1 5 5 | 6 7 1 1 | 52 93 | (-) 46620 | -0.006632 |
|
||
| 3 1 6 5 | 12 7 1 1 | 66 93 | (-) 46634 | 0.011728 |
|
||
| 3 1 6 5 | 13 7 1 1 | 67 93 | (-) 46635 | -0.005397 |
|
||
| 2 1 7 5 | 10 6 1 1 | 79 92 | (-) 46563 | 0.005272 |
|
||
| 2 1 7 5 | 12 6 1 1 | 81 92 | (-) 46565 | -0.011781 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | (+) 46649 | -0.010581 |
|
||
| 2 1 7 5 | 12 7 1 1 | 81 93 | (-) 46649 | 0.013246 |
|
||
| 8 2 1 6 | 4 6 2 1 | 12 119 | (-) 48764 | 0.011728 |
|
||
| 8 2 1 6 | 5 6 2 1 | 13 119 | (-) 48765 | -0.005397 |
|
||
| 8 2 1 6 | 1 7 1 1 | 1 120 | (-) 48837 | 0.013324 |
|
||
| 8 2 1 6 | 2 7 1 1 | 2 120 | (-) 48838 | 0.011364 |
|
||
| 8 2 1 6 | 4 7 1 1 | 4 120 | (-) 48840 | -0.006058 |
|
||
| 7 2 2 6 | 11 6 1 1 | 27 119 | (-) 48779 | 0.014556 |
|
||
| 7 2 2 6 | 12 6 1 1 | 28 119 | (-) 48780 | -0.006631 |
|
||
| 7 2 2 6 | 3 10 1 1 | 19 123 | (+) 49107 | 0.008477 |
|
||
| 6 2 3 6 | 9 5 1 1 | 40 118 | (-) 48708 | 0.005272 |
|
||
| 6 2 3 6 | 11 5 1 1 | 42 118 | (-) 48710 | -0.011780 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | (+) 48794 | -0.010581 |
|
||
| 6 2 3 6 | 11 6 1 1 | 42 119 | (-) 48794 | 0.013245 |
|
||
| 6 2 3 6 | 15 6 1 1 | 46 119 | (-) 48798 | 0.005678 |
|
||
| 6 2 3 6 | 13 8 1 1 | 44 121 | (+) 48964 | 0.010817 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.013209 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | 0.014523 |
|
||
| 2 2 7 6 | 1 5 1 1 | 70 118 | (-) 48738 | 0.014962 |
|
||
| 2 2 7 6 | 3 5 1 1 | 72 118 | (-) 48740 | 0.010788 |
|
||
| 2 2 7 6 | 1 6 1 1 | 70 119 | (-) 48822 | 0.011680 |
|
||
| 2 2 7 6 | 2 6 1 1 | 71 119 | (-) 48823 | 0.009705 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.018473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.005127
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5710869666 15.5400668657
|
||
2 0.5942224996 16.1696167421
|
||
3 0.9989758020 27.1835143657
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.212568057262359
|
||
@@ 5 2 -198.189432524298155
|
||
@@ 5 3 -197.784679221830856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8225 %
|
||
|
||
Double Excitation Contribution : 3.1775 %
|
||
|
||
||T1||/||T2|| : 5.5201
|
||
|
||
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 | 114 | | -0.694035 |
|
||
| 3 7 | 1 1 | 129 | | 0.694035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.037776 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.047451 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048708 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.047451 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.037776 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.196797
|
||
|
||
Printed all double excitations greater than 0.035651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4803 %
|
||
|
||
Double Excitation Contribution : 3.5197 %
|
||
|
||
||T1||/||T2|| : 5.2356
|
||
|
||
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 | 114 | | 0.692554 |
|
||
| 3 7 | 1 1 | 129 | | 0.692554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039192 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.048297 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.039297 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.049396 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.039297 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.048297 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.039192 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.049396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196449
|
||
|
||
Printed all double excitations greater than 0.037522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2034 %
|
||
|
||
Double Excitation Contribution : 3.7966 %
|
||
|
||
||T1||/||T2|| : 5.0338
|
||
|
||
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 | 29 | | 0.965700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.061860 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.061860 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.055759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.196167
|
||
|
||
Printed all double excitations greater than 0.038970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5423105913 14.7570218618
|
||
2 0.5612678169 15.2728742095
|
||
3 0.9794838280 26.6531107701
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.241344432542064
|
||
@@ 5 2 -198.222387207002242
|
||
@@ 5 3 -197.804171195907657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3527 % / 0.6265 %
|
||
|
||
||T1||/||T2|| : 10.0560
|
||
|
||
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 | 114 | | 0.697605 |
|
||
| 3 7 | 1 1 | 129 | | 0.697605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.021525 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.021525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.199018
|
||
|
||
|
||
Printed all double excitations greater than 0.019791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3341 % / 0.7346 %
|
||
|
||
||T1||/||T2|| : 9.6215
|
||
|
||
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 | 114 | | 0.700624 |
|
||
| 3 7 | 1 1 | 129 | | -0.700624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.022067 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.022067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.020675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4655 % / 0.8168 %
|
||
|
||
||T1||/||T2|| : 8.7741
|
||
|
||
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 | 29 | | 0.968122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.026805 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.030424 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.026805 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.030424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198714
|
||
|
||
|
||
Printed all double excitations greater than 0.022648
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5032338371 13.6936892890
|
||
2 0.6649140103 18.0932305996
|
||
3 1.0734371254 29.2097100440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.280421186763533
|
||
@@ 6 2 -198.118741013615931
|
||
@@ 6 3 -197.710217898487173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7871 %
|
||
|
||
Double Excitation Contribution : 3.2129 %
|
||
|
||
||T1||/||T2|| : 5.4886
|
||
|
||
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 | 82 | | 0.966419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.064067 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.052510 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.036463 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.040339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.196761
|
||
|
||
Printed all double excitations greater than 0.035849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5098 %
|
||
|
||
Double Excitation Contribution : 3.4902 %
|
||
|
||
||T1||/||T2|| : 5.2585
|
||
|
||
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 | 83 | | 0.963509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.070090 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.059637 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.041545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.196479
|
||
|
||
Printed all double excitations greater than 0.037364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6346 %
|
||
|
||
Double Excitation Contribution : 5.3654 %
|
||
|
||
||T1||/||T2|| : 4.1997
|
||
|
||
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 | 31 | | 0.961460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.059457 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.048163 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.073886 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.065322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194561
|
||
|
||
Printed all double excitations greater than 0.046327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4891165683 13.3095388638
|
||
2 0.6621110175 18.0169572878
|
||
3 1.0618494674 28.8943938309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.294538455557699
|
||
@@ 6 2 -198.121544006335483
|
||
@@ 6 3 -197.721805556458463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 0.7191 %
|
||
|
||
||T1||/||T2|| : 9.6600
|
||
|
||
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 | 82 | | 0.979516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.028761 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.022625 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.026300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3787 % / 0.8170 %
|
||
|
||
||T1||/||T2|| : 9.0903
|
||
|
||
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 | 83 | | 0.978604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.033296 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.026962 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.030127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6158 % / 1.2916 %
|
||
|
||
||T1||/||T2|| : 7.1714
|
||
|
||
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 | 31 | | 0.969627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.029079 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.036362 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | (+) 20976 | -0.029107 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.032273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5032338371 13.6936892890
|
||
2 0.6649140103 18.0932305996
|
||
3 1.0734371254 29.2097100440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.280421186763533
|
||
@@ 7 2 -198.118741013615960
|
||
@@ 7 3 -197.710217898487173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7871 %
|
||
|
||
Double Excitation Contribution : 3.2129 %
|
||
|
||
||T1||/||T2|| : 5.4886
|
||
|
||
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 | 90 | | 0.966419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.036463 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.064067 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.040339 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.052510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.196761
|
||
|
||
Printed all double excitations greater than 0.035849
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5098 %
|
||
|
||
Double Excitation Contribution : 3.4902 %
|
||
|
||
||T1||/||T2|| : 5.2585
|
||
|
||
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 | 91 | | 0.963509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.059637 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.070090 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.041545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.196479
|
||
|
||
Printed all double excitations greater than 0.037364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6346 %
|
||
|
||
Double Excitation Contribution : 5.3654 %
|
||
|
||
||T1||/||T2|| : 4.1997
|
||
|
||
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 | 39 | | 0.961460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.048163 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.059457 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.065322 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.073886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194561
|
||
|
||
Printed all double excitations greater than 0.046327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4891165683 13.3095388638
|
||
2 0.6621110175 18.0169572878
|
||
3 1.0618494674 28.8943938309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.294538455557699
|
||
@@ 7 2 -198.121544006335483
|
||
@@ 7 3 -197.721805556458492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 0.7191 %
|
||
|
||
||T1||/||T2|| : 9.6600
|
||
|
||
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 | 90 | | 0.979516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.022625 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.028761 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.026300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3787 % / 0.8170 %
|
||
|
||
||T1||/||T2|| : 9.0903
|
||
|
||
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 | 91 | | 0.978604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.026962 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.030127 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.033296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6158 % / 1.2916 %
|
||
|
||
||T1||/||T2|| : 7.1714
|
||
|
||
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 | 39 | | 0.969627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.029079 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | (+) 31841 | -0.029107 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.032273 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.036362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5710864915 15.5400539369
|
||
2 0.5750016271 15.6465901972
|
||
3 1.3377256854 36.4013675927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.212568532385802
|
||
@@ 8 2 -198.208653396739720
|
||
@@ 8 3 -197.445929338479118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8225 %
|
||
|
||
Double Excitation Contribution : 3.1775 %
|
||
|
||
||T1||/||T2|| : 5.5200
|
||
|
||
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 | 70 | | 0.694034 |
|
||
| 3 6 | 1 1 | 55 | | 0.694036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045098 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.041396 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.045096 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.041394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196797
|
||
|
||
Printed all double excitations greater than 0.035651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9078 %
|
||
|
||
Double Excitation Contribution : 3.0922 %
|
||
|
||
||T1||/||T2|| : 5.5982
|
||
|
||
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 | 70 | | -0.694204 |
|
||
| 3 6 | 1 1 | 55 | | 0.694235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045028 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.039838 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045025 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.039836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196884
|
||
|
||
Printed all double excitations greater than 0.035169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.4014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0314 %
|
||
|
||
Double Excitation Contribution : 4.9686 %
|
||
|
||
||T1||/||T2|| : 4.3734
|
||
|
||
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 | 32 | | 0.687290 |
|
||
| 7 2 | 1 1 | 17 | | 0.687274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.049783 |
|
||
| 4 1 5 1 | 2 2 1 2 | 48 29 | 41324 | -0.046122 |
|
||
| 3 1 6 1 | 9 27 1 2 | 63 54 | 43439 | -0.046126 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.049787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.194968
|
||
|
||
Printed all double excitations greater than 0.044581
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5612672958 15.2728600305
|
||
2 0.5761608454 15.6781341298
|
||
3 1.3304525528 36.2034555869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.222387728069975
|
||
@@ 8 2 -198.207494178509364
|
||
@@ 8 3 -197.453202471087479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3341 % / 0.7346 %
|
||
|
||
||T1||/||T2|| : 9.6215
|
||
|
||
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 | 70 | | 0.700622 |
|
||
| 3 6 | 1 1 | 55 | | 0.700626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021657 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.020675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3531 % / 0.7810 %
|
||
|
||
||T1||/||T2|| : 9.3368
|
||
|
||
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 | 70 | | -0.701236 |
|
||
| 3 6 | 1 1 | 55 | | 0.701239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.022017 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.022016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.021299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5008 % / 1.1801 %
|
||
|
||
||T1||/||T2|| : 7.6479
|
||
|
||
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 | 32 | | 0.698139 |
|
||
| 7 2 | 1 1 | 17 | | 0.698134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.005262 |
|
||
| 6 4 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.005262 |
|
||
| 7 4 3 1 | 9 2 1 1 | 80 2 | (+) 223 | 0.005771 |
|
||
| 7 4 3 1 | 9 2 1 1 | 80 2 | (-) 223 | 0.011722 |
|
||
| 1 4 5 1 | 9 2 1 1 | 95 2 | (+) 238 | 0.005771 |
|
||
| 1 4 5 1 | 9 2 1 1 | 95 2 | (-) 238 | 0.011723 |
|
||
| 5 3 1 2 | 1 3 1 1 | 1 19 | (+) 2575 | -0.015183 |
|
||
| 5 3 1 2 | 1 3 1 1 | 1 19 | (-) 2575 | -0.014786 |
|
||
| 5 3 1 2 | 16 3 1 1 | 16 19 | (+) 2590 | -0.015183 |
|
||
| 5 3 1 2 | 16 3 1 1 | 16 19 | (-) 2590 | -0.014786 |
|
||
| 5 3 1 2 | 26 4 1 1 | 26 20 | (+) 2743 | -0.009684 |
|
||
| 5 3 1 2 | 26 4 1 1 | 26 20 | (-) 2743 | -0.010778 |
|
||
| 5 3 1 2 | 13 4 2 1 | 41 20 | (+) 2758 | -0.009684 |
|
||
| 5 3 1 2 | 13 4 2 1 | 41 20 | (-) 2758 | -0.010779 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.013471 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.013187 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.013471 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.013187 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 34 | (+) 4759 | 0.008071 |
|
||
| 5 2 1 3 | 12 3 2 1 | 40 34 | (-) 4759 | -0.012884 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 34 | (-) 4774 | -0.010021 |
|
||
| 5 2 1 3 | 13 12 1 1 | 13 43 | (-) 6019 | -0.010020 |
|
||
| 5 2 1 3 | 28 12 1 1 | 28 43 | (-) 6034 | -0.012884 |
|
||
| 1 2 5 3 | 11 12 1 1 | 97 43 | (-) 6103 | 0.005463 |
|
||
| 1 2 5 3 | 26 12 1 1 | 112 43 | (-) 6118 | 0.006707 |
|
||
| 2 2 6 3 | 11 3 1 1 | 124 34 | (-) 4843 | 0.006707 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | 0.014623 |
|
||
| 2 2 6 3 | 7 11 1 1 | 120 42 | (+) 5983 | 0.007835 |
|
||
| 3 2 7 3 | 11 3 1 1 | 139 34 | (-) 4858 | 0.005463 |
|
||
| 5 8 1 5 | 1 6 1 1 | 1 52 | (+) 7294 | -0.010578 |
|
||
| 5 8 1 5 | 1 6 1 1 | 1 52 | (-) 7294 | -0.013306 |
|
||
| 5 8 1 5 | 8 8 2 1 | 36 54 | (-) 7615 | -0.005715 |
|
||
| 5 8 1 5 | 23 8 2 1 | 51 54 | (-) 7630 | -0.005715 |
|
||
| 3 8 7 5 | 1 5 1 1 | 129 51 | (+) 7279 | -0.010578 |
|
||
| 3 8 7 5 | 1 5 1 1 | 129 51 | (-) 7279 | -0.013306 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.005376 |
|
||
| 5 7 1 6 | 22 14 2 1 | 50 68 | (-) 9631 | -0.013204 |
|
||
| 5 7 1 6 | 6 15 1 1 | 6 69 | (+) 9730 | -0.008536 |
|
||
| 5 7 1 6 | 6 15 1 1 | 6 69 | (-) 9730 | -0.009708 |
|
||
| 6 7 2 6 | 9 14 1 1 | 65 68 | (+) 9646 | -0.010959 |
|
||
| 6 7 2 6 | 9 14 1 1 | 65 68 | (-) 9646 | -0.011485 |
|
||
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.020989 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016749 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (-) 9562 | -0.016998 |
|
||
| 3 7 7 6 | 6 14 1 1 | 134 68 | (-) 9715 | -0.011392 |
|
||
| 5 6 1 7 | 16 1 1 1 | 16 70 | (-) 9883 | 0.006018 |
|
||
| 5 6 1 7 | 23 8 1 1 | 23 77 | (-) 10891 | -0.011484 |
|
||
| 5 6 1 7 | 10 8 2 1 | 38 77 | (-) 10906 | -0.013204 |
|
||
| 5 6 1 7 | 4 10 1 1 | 4 79 | (-) 11158 | 0.006019 |
|
||
| 7 6 3 7 | 11 7 1 1 | 82 76 | (-) 10807 | -0.016999 |
|
||
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.020988 |
|
||
| 1 6 5 7 | 21 8 1 1 | 107 77 | (-) 10975 | -0.009708 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | 0.005376 |
|
||
| 2 6 6 7 | 9 8 1 1 | 122 77 | (-) 10990 | -0.011392 |
|
||
| 1 3 6 1 | 10 1 1 1 | 91 1 | (-) 12103 | -0.005958 |
|
||
| 8 4 3 2 | 8 1 1 1 | 66 31 | (+) 15558 | 0.007492 |
|
||
| 8 4 3 2 | 8 3 1 1 | 66 33 | (+) 15790 | -0.005360 |
|
||
| 4 2 6 1 | 2 1 1 1 | 83 1 | (-) 25551 | -0.005958 |
|
||
| 5 1 3 2 | 28 9 1 1 | 66 39 | (+) 29942 | 0.007492 |
|
||
| 5 1 3 2 | 28 11 1 1 | 66 41 | (+) 30174 | -0.005360 |
|
||
| 8 1 1 1 | 5 2 1 2 | 5 29 | (-) 41281 | 0.010278 |
|
||
| 8 1 1 1 | 7 2 1 2 | 7 29 | (-) 41283 | -0.008500 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.014623 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (-) 43381 | 0.014048 |
|
||
| 8 1 1 1 | 7 27 1 2 | 7 54 | (+) 43383 | -0.007835 |
|
||
| 8 1 1 1 | 7 27 1 2 | 7 54 | (-) 43383 | 0.006773 |
|
||
| 7 1 2 1 | 4 27 1 2 | 20 54 | (-) 43396 | 0.015189 |
|
||
| 7 1 2 1 | 6 27 1 2 | 22 54 | (-) 43398 | 0.006958 |
|
||
| 6 1 3 1 | 1 1 1 2 | 32 28 | (+) 41224 | -0.009366 |
|
||
| 6 1 3 1 | 1 1 1 2 | 32 28 | (-) 41224 | 0.010919 |
|
||
| 6 1 3 1 | 2 1 1 2 | 33 28 | (+) 41225 | -0.007054 |
|
||
| 6 1 3 1 | 2 1 1 2 | 33 28 | (-) 41225 | 0.009041 |
|
||
| 6 1 3 1 | 5 1 1 2 | 36 28 | (+) 41228 | -0.006956 |
|
||
| 6 1 3 1 | 5 1 1 2 | 36 28 | (-) 41228 | 0.007571 |
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | (-) 41309 | 0.022288 |
|
||
| 6 1 3 1 | 3 2 1 2 | 34 29 | (-) 41310 | -0.010230 |
|
||
| 6 1 3 1 | 4 27 1 2 | 35 54 | (-) 43411 | 0.010278 |
|
||
| 6 1 3 1 | 6 27 1 2 | 37 54 | (-) 43413 | -0.008500 |
|
||
| 4 1 5 1 | 2 2 1 2 | 48 29 | (-) 41324 | 0.020431 |
|
||
| 4 1 5 1 | 3 2 1 2 | 49 29 | (+) 41325 | 0.011153 |
|
||
| 4 1 5 1 | 3 2 1 2 | 49 29 | (-) 41325 | -0.009189 |
|
||
| 3 1 6 1 | 5 1 1 2 | 59 28 | (-) 41251 | 0.015189 |
|
||
| 3 1 6 1 | 7 1 1 2 | 61 28 | (-) 41253 | 0.006958 |
|
||
| 3 1 6 1 | 8 26 1 2 | 62 53 | (+) 43354 | -0.009366 |
|
||
| 3 1 6 1 | 8 26 1 2 | 62 53 | (-) 43354 | 0.010919 |
|
||
| 3 1 6 1 | 9 26 1 2 | 63 53 | (+) 43355 | -0.007054 |
|
||
| 3 1 6 1 | 9 26 1 2 | 63 53 | (-) 43355 | 0.009041 |
|
||
| 3 1 6 1 | 12 26 1 2 | 66 53 | (+) 43358 | -0.006956 |
|
||
| 3 1 6 1 | 12 26 1 2 | 66 53 | (-) 43358 | 0.007572 |
|
||
| 3 1 6 1 | 9 27 1 2 | 63 54 | (-) 43439 | 0.020432 |
|
||
| 3 1 6 1 | 10 27 1 2 | 64 54 | (+) 43440 | 0.011154 |
|
||
| 3 1 6 1 | 10 27 1 2 | 64 54 | (-) 43440 | -0.009189 |
|
||
| 2 1 7 1 | 5 1 1 2 | 74 28 | (-) 41266 | 0.014048 |
|
||
| 2 1 7 1 | 7 1 1 2 | 76 28 | (-) 41268 | 0.006773 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | (+) 43454 | -0.008071 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | (-) 43454 | 0.022288 |
|
||
| 2 1 7 1 | 10 27 1 2 | 79 54 | (-) 43455 | -0.010230 |
|
||
| 8 5 1 5 | 8 13 2 1 | 16 97 | (+) 47004 | 0.008536 |
|
||
| 6 5 3 5 | 11 11 1 1 | 42 95 | (+) 46862 | 0.010959 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.016749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.005186
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.7836550238699829
|
||
Iter. 1: Coupled cluster CCSD energy : -198.7803653007183584
|
||
Iter. 2: Coupled cluster CCSD energy : -198.7848203696956375
|
||
Iter. 3: Coupled cluster CCSD energy : -198.7852623594699537
|
||
Iter. 4: Coupled cluster CCSD energy : -198.7852360808164462
|
||
Iter. 5: Coupled cluster CCSD energy : -198.7852523590740077
|
||
Iter. 6: Coupled cluster CCSD energy : -198.7852518337296885
|
||
Iter. 7: Coupled cluster CCSD energy : -198.7852515062491818
|
||
Iter. 8: Coupled cluster CCSD energy : -198.7852514763952456
|
||
Iter. 9: Coupled cluster CCSD energy : -198.7852514542114477
|
||
Iter. 10: Coupled cluster CCSD energy : -198.7852514521342187
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.785251452134
|
||
Final 2-norm of the CC vector function: 1.74152861D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2536794596
|
||
|
||
Total RSTAR energy: -198.7836550239
|
||
|
||
Total CCSD energy: -198.7852514521
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7731029374 21.0372010626
|
||
2 0.8487424916 23.0954580353
|
||
3 1.0533094309 28.6620076162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.012148514765698
|
||
@@ 1 2 -197.936508960493967
|
||
@@ 1 3 -197.731942021233237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2442 %
|
||
|
||
Double Excitation Contribution : 2.7558 %
|
||
|
||
||T1||/||T2|| : 5.9403
|
||
|
||
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 | 113 | | 0.693736 |
|
||
| 7 7 | 1 1 | 128 | | -0.693736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.033398 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.033398 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.048368 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.048368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197225
|
||
|
||
Printed all double excitations greater than 0.033201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8076 %
|
||
|
||
Double Excitation Contribution : 3.1924 %
|
||
|
||
||T1||/||T2|| : 5.5068
|
||
|
||
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 | 113 | | 0.679949 |
|
||
| 7 7 | 1 1 | 128 | | 0.679949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.047150 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.070902 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.047150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196782
|
||
|
||
Printed all double excitations greater than 0.035735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5539 %
|
||
|
||
Double Excitation Contribution : 3.4461 %
|
||
|
||
||T1||/||T2|| : 5.2932
|
||
|
||
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 | 28 | | 0.947144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.043783 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.048043 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.048043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.196524
|
||
|
||
Printed all double excitations greater than 0.037127
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7359950056 20.0274428746
|
||
2 0.7585675561 20.6416732188
|
||
3 0.9967351038 27.1225418637
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.049256446512516
|
||
@@ 1 2 -198.026683896014390
|
||
@@ 1 3 -197.788516348384206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3660 % / 0.4413 %
|
||
|
||
||T1||/||T2|| : 11.0847
|
||
|
||
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 | 113 | | 0.687910 |
|
||
| 7 7 | 1 1 | 128 | | 0.687910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.031459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.017970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0687 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 0.6936 %
|
||
|
||
||T1||/||T2|| : 10.3142
|
||
|
||
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 | 113 | | -0.697574 |
|
||
| 7 7 | 1 1 | 128 | | 0.697574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.037858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3045 % / 0.7441 %
|
||
|
||
||T1||/||T2|| : 9.7141
|
||
|
||
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 | 28 | | 0.956721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.024676 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.024676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020480
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.5121327350 13.9358406186
|
||
2 0.9319807745 25.3604869301
|
||
3 1.0794466574 29.3732377281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.273118717134963
|
||
@@ 2 2 -197.853270677674288
|
||
@@ 2 3 -197.705804794754556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6683 %
|
||
|
||
Double Excitation Contribution : 3.3317 %
|
||
|
||
||T1||/||T2|| : 5.3866
|
||
|
||
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 | 81 | | 0.975428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.055804 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.039453 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.044221 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.071048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196640
|
||
|
||
Printed all double excitations greater than 0.036506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4139 %
|
||
|
||
Double Excitation Contribution : 2.5861 %
|
||
|
||
||T1||/||T2|| : 6.1375
|
||
|
||
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 | 82 | | 0.757384 |
|
||
| 5 6 | 3 1 | 83 | | -0.596653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.010503 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008285 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.012825 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.010359 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008073 |
|
||
| 8 1 7 1 | 8 24 1 1 | 116 24 | 2784 | 0.006551 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.010359 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008073 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.016056 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.028792 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011210 |
|
||
| 2 5 1 5 | 2 17 2 1 | 17 101 | 11617 | -0.006607 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.017760 |
|
||
| 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.015774 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008101 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.009945 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.009618 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011344 |
|
||
| 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008015 |
|
||
| 2 5 1 5 | 4 22 1 1 | 4 106 | 12184 | 0.006590 |
|
||
| 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007261 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.010574 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.008775 |
|
||
| 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.006998 |
|
||
| 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.008932 |
|
||
| 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007459 |
|
||
| 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.014229 |
|
||
| 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.009577 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.012575 |
|
||
| 1 5 2 5 | 27 18 1 1 | 57 102 | 11773 | 0.006522 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.010410 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008355 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.010310 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008175 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.012057 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.008640 |
|
||
| 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007024 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.010525 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.008921 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.008382 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.018808 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010382 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.023847 |
|
||
| 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.008699 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.011394 |
|
||
| 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007189 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.011878 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.017306 |
|
||
| 5 5 6 5 | 20 19 1 1 | 100 103 | 11932 | 0.006593 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.016890 |
|
||
| 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.012925 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.015735 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.011354 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.010778 |
|
||
| 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007024 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.010410 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008355 |
|
||
| 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.008159 |
|
||
| 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.006756 |
|
||
| 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007005 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019049 |
|
||
| 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007106 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.018797 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.015291 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.015690 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009643 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.011767 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.011631 |
|
||
| 5 5 2 1 | 1 11 1 2 | 31 39 | 30655 | 0.006481 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.016268 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.019318 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.014762 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.013859 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.012514 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.012376 |
|
||
| 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007218 |
|
||
| 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011407 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.021208 |
|
||
| 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007119 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.009917 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.015925 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.008966 |
|
||
| 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009086 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.012532 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.011408 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.009750 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.016650 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010224 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.012114 |
|
||
| 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007161 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.011853 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.014424 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011028 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.014642 |
|
||
| 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.007966 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.016374 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008442 |
|
||
| 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007504 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.009068 |
|
||
| 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.009063 |
|
||
| 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007261 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.007612 |
|
||
| 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010458 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.013559 |
|
||
| 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008546 |
|
||
| 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.007936 |
|
||
| 5 1 2 5 | 24 27 1 1 | 54 113 | 39262 | 0.006629 |
|
||
| 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.008490 |
|
||
| 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.007148 |
|
||
| 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.007707 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.017670 |
|
||
| 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.012608 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.008013 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.010606 |
|
||
| 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.007148 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.009667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.197397
|
||
|
||
Printed all double excitations greater than 0.006432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1843 %
|
||
|
||
Double Excitation Contribution : 4.8157 %
|
||
|
||
||T1||/||T2|| : 4.4458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.800855 |
|
||
| 2 1 | 1 2 | 16 | | 0.489735 |
|
||
| 5 6 | 3 1 | 83 | | -0.196203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.051594 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.069782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195125
|
||
|
||
Printed all double excitations greater than 0.043890
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.4937114332 13.4345714977
|
||
2 0.8747518123 23.8032076522
|
||
3 1.0467998081 28.4848717687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.291540018932011
|
||
@@ 2 2 -197.910499639859722
|
||
@@ 2 3 -197.738451644050087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 0.7534 %
|
||
|
||
||T1||/||T2|| : 9.7162
|
||
|
||
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 | 81 | | 0.978386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.023017 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.027918 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.032330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 0.6041 %
|
||
|
||
||T1||/||T2|| : 11.1289
|
||
|
||
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 | 82 | | 0.712387 |
|
||
| 5 6 | 3 1 | 83 | | -0.651788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004839 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004505 |
|
||
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.004673 |
|
||
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006184 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.004820 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.003815 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.004864 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004554 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.004864 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004554 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.006699 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.010656 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.003947 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.012025 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006384 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.004081 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.007092 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.004697 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.005878 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.004843 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.005789 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.004443 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.006900 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.004803 |
|
||
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.003934 |
|
||
| 1 5 2 5 | 1 17 1 1 | 31 101 | (-) 11631 | -0.003680 |
|
||
| 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004090 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.004136 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.006598 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.004889 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004587 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006300 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006009 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004434 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004317 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005261 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006192 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004411 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.004680 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.006696 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.004773 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004349 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.003893 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.003743 |
|
||
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.008492 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.005846 |
|
||
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.007613 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.003888 |
|
||
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.003974 |
|
||
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.003973 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.006816 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.004589 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005059 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005195 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.008172 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004371 |
|
||
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006175 |
|
||
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006443 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.004758 |
|
||
| 5 5 6 5 | 14 20 1 1 | 94 104 | (-) 12042 | -0.003780 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007003 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008090 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.003724 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.005825 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004290 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005459 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.004889 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004587 |
|
||
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004014 |
|
||
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.004540 |
|
||
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.005729 |
|
||
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006031 |
|
||
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.004725 |
|
||
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004355 |
|
||
| 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004057 |
|
||
| 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.003915 |
|
||
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.008564 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007451 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.009592 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.006900 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008117 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004360 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.004814 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006381 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008173 |
|
||
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004411 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.006687 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008216 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.006744 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.006726 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.005746 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.005842 |
|
||
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004026 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005324 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.013108 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006206 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009119 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.006822 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006202 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005396 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007311 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004501 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004456 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.005850 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.007377 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.008733 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006285 |
|
||
| 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.003790 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007167 |
|
||
| 4 5 7 1 | 8 11 1 2 | 116 39 | (-) 30740 | 0.003796 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.007510 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004016 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.007350 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.009447 |
|
||
| 6 1 1 5 | 8 20 1 1 | 8 106 | (-) 38404 | 0.003680 |
|
||
| 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003728 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.003862 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | (-) 38644 | 0.003660 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004301 |
|
||
| 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.003732 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.004549 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.003798 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005048 |
|
||
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.005227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.003580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 0.9979 %
|
||
|
||
||T1||/||T2|| : 8.5925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.750046 |
|
||
| 2 1 | 1 2 | 16 | | 0.444000 |
|
||
| 5 6 | 3 1 | 83 | | -0.365728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.028993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023120
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.5121327350 13.9358406186
|
||
2 0.9319807745 25.3604869301
|
||
3 1.0794466574 29.3732377281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.273118717134935
|
||
@@ 3 2 -197.853270677674288
|
||
@@ 3 3 -197.705804794754670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6683 %
|
||
|
||
Double Excitation Contribution : 3.3317 %
|
||
|
||
||T1||/||T2|| : 5.3866
|
||
|
||
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 | 89 | | 0.975428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.039453 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.044221 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.055804 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.071048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.196640
|
||
|
||
Printed all double excitations greater than 0.036506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4139 %
|
||
|
||
Double Excitation Contribution : 2.5861 %
|
||
|
||
||T1||/||T2|| : 6.1375
|
||
|
||
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 | 90 | | 0.757384 |
|
||
| 5 7 | 3 1 | 91 | | -0.596653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.010503 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008285 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.010359 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008073 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.012825 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.010359 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008073 |
|
||
| 5 1 7 1 | 28 24 1 1 | 116 24 | 2784 | 0.006551 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.010525 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.008775 |
|
||
| 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.006998 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.028792 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011210 |
|
||
| 3 5 1 5 | 8 27 1 1 | 8 111 | 12768 | -0.006607 |
|
||
| 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007459 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.012575 |
|
||
| 3 5 1 5 | 3 28 2 1 | 18 112 | 12894 | 0.006522 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.010574 |
|
||
| 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.014229 |
|
||
| 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.009577 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.008382 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.011394 |
|
||
| 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007189 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.018808 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.010410 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008355 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010382 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.011878 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.011354 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.016056 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.017306 |
|
||
| 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007024 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.023847 |
|
||
| 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.008699 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.017760 |
|
||
| 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.008932 |
|
||
| 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.015774 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008101 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.010410 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008355 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.012057 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.008640 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.010310 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008175 |
|
||
| 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007261 |
|
||
| 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007024 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.008921 |
|
||
| 7 6 5 6 | 11 1 1 1 | 76 113 | 13068 | 0.006593 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.015735 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.010778 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.016890 |
|
||
| 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.012925 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.009945 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.009618 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011344 |
|
||
| 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008015 |
|
||
| 5 6 7 6 | 23 3 1 1 | 111 115 | 13335 | 0.006590 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.008159 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.006756 |
|
||
| 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007005 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019049 |
|
||
| 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007106 |
|
||
| 7 5 1 1 | 15 21 1 2 | 15 49 | 31799 | 0.006481 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.013859 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.012514 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.012376 |
|
||
| 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007218 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.018797 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.015291 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.015690 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009643 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.011631 |
|
||
| 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011407 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.012532 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.011408 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.009750 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.016268 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.019318 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.014762 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.012114 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.021208 |
|
||
| 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007119 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.011853 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.009917 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.015925 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.008966 |
|
||
| 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009086 |
|
||
| 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007161 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.016650 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.014424 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011028 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010224 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.014642 |
|
||
| 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.007966 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.011767 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.016374 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008442 |
|
||
| 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007504 |
|
||
| 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.007148 |
|
||
| 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.009063 |
|
||
| 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.007148 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.008013 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.010606 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.009068 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.017670 |
|
||
| 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.012608 |
|
||
| 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010458 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.013559 |
|
||
| 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008546 |
|
||
| 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.007936 |
|
||
| 8 2 2 6 | 8 10 1 1 | 38 123 | 40406 | 0.006629 |
|
||
| 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.007707 |
|
||
| 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.008490 |
|
||
| 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.007612 |
|
||
| 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007261 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.009667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.197397
|
||
|
||
Printed all double excitations greater than 0.006432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1843 %
|
||
|
||
Double Excitation Contribution : 4.8157 %
|
||
|
||
||T1||/||T2|| : 4.4458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.800855 |
|
||
| 3 1 | 1 2 | 16 | | 0.489735 |
|
||
| 5 7 | 3 1 | 91 | | -0.196203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.051594 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.069782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195125
|
||
|
||
Printed all double excitations greater than 0.043890
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.4937114332 13.4345714977
|
||
2 0.8747518123 23.8032076522
|
||
3 1.0467998081 28.4848717687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.291540018932011
|
||
@@ 3 2 -197.910499639859722
|
||
@@ 3 3 -197.738451644050173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 0.7534 %
|
||
|
||
||T1||/||T2|| : 9.7162
|
||
|
||
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 | 89 | | 0.978386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.027918 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.032330 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.023017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198949
|
||
|
||
|
||
Printed all double excitations greater than 0.020476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 0.6041 %
|
||
|
||
||T1||/||T2|| : 11.1289
|
||
|
||
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 | 90 | | 0.712387 |
|
||
| 5 7 | 3 1 | 91 | | -0.651788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.004673 |
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.004839 |
|
||
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006184 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004505 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.004864 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004554 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.003815 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.004820 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.004864 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004554 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.004680 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.006696 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.004803 |
|
||
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.003934 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.012025 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006384 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.006598 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.004443 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.006900 |
|
||
| 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004090 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.003893 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.003743 |
|
||
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.008492 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.004589 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.005846 |
|
||
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.007613 |
|
||
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.003974 |
|
||
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.003973 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.004889 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004587 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.003888 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005059 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.003724 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.005825 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.010656 |
|
||
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.003947 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005195 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.006816 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.007092 |
|
||
| 5 5 7 5 | 20 26 1 1 | 108 110 | (-) 12752 | -0.003680 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.008172 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004371 |
|
||
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006175 |
|
||
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006443 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.004697 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.004889 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004587 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005261 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006192 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004411 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006300 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006009 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004434 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004317 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.004773 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004349 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008090 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005459 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.004758 |
|
||
| 8 6 6 6 | 5 2 1 1 | 85 114 | (-) 13193 | -0.003780 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.005878 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.004843 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.005789 |
|
||
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.005729 |
|
||
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006031 |
|
||
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.004725 |
|
||
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004355 |
|
||
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004014 |
|
||
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.004540 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.006699 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.003915 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.004081 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.004136 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.008564 |
|
||
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007003 |
|
||
| 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004057 |
|
||
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004290 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007451 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.006726 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.005746 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.005842 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.009592 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.006900 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008117 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004360 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008173 |
|
||
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004411 |
|
||
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004026 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.006822 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006202 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005396 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.006687 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008216 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.006744 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.005850 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005324 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.007377 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.013108 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006206 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009119 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007311 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.008733 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006285 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004501 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007167 |
|
||
| 1 5 7 1 | 11 21 1 2 | 100 49 | (-) 31884 | 0.003796 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006381 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.007510 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004016 |
|
||
| 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.003790 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.004549 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005048 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.007350 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.009447 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004301 |
|
||
| 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.003732 |
|
||
| 1 2 7 6 | 19 2 1 1 | 108 115 | (-) 39548 | 0.003680 |
|
||
| 1 2 7 6 | 12 4 1 1 | 101 117 | (-) 39773 | 0.003660 |
|
||
| 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003728 |
|
||
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004456 |
|
||
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.004814 |
|
||
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.003798 |
|
||
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.005227 |
|
||
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.003862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.003580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6636 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3384 % / 0.9979 %
|
||
|
||
||T1||/||T2|| : 8.5925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.750046 |
|
||
| 3 1 | 1 2 | 16 | | 0.444000 |
|
||
| 5 7 | 3 1 | 91 | | -0.365728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.028993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023120
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7730362008 21.0353850683
|
||
2 0.7731020665 21.0371773649
|
||
3 1.1458782053 31.1809321031
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.012215251330872
|
||
@@ 4 2 -198.012149385639304
|
||
@@ 4 3 -197.639373246803160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9799 %
|
||
|
||
Double Excitation Contribution : 3.0201 %
|
||
|
||
||T1||/||T2|| : 5.6667
|
||
|
||
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 | 70 | | -0.692235 |
|
||
| 7 6 | 1 1 | 55 | | 0.692231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.043415 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.043415 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.043415 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.043415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196957
|
||
|
||
Printed all double excitations greater than 0.034757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7132 %
|
||
|
||
Double Excitation Contribution : 3.2868 %
|
||
|
||
||T1||/||T2|| : 5.4245
|
||
|
||
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 | 70 | | 0.691839 |
|
||
| 7 6 | 1 1 | 55 | | 0.691840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.050879 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.045595 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.050879 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.045595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196686
|
||
|
||
Printed all double excitations greater than 0.036259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5623 %
|
||
|
||
Double Excitation Contribution : 5.4377 %
|
||
|
||
||T1||/||T2|| : 4.1701
|
||
|
||
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 | 32 | | 0.684262 |
|
||
| 3 2 | 1 1 | 17 | | 0.684277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | 46676 | -0.061184 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.049437 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.049436 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | 48836 | -0.061183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194486
|
||
|
||
Printed all double excitations greater than 0.046638
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7585706181 20.6417565389
|
||
2 0.7730086012 21.0346340448
|
||
3 1.1390406625 30.9948730978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.026680834054986
|
||
@@ 4 2 -198.012242850934541
|
||
@@ 4 3 -197.646210789644954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2376 % / 0.6936 %
|
||
|
||
||T1||/||T2|| : 10.3144
|
||
|
||
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 | 70 | | 0.697574 |
|
||
| 7 6 | 1 1 | 55 | | 0.697574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.020569 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199067
|
||
|
||
|
||
Printed all double excitations greater than 0.019300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2459 % / 0.7767 %
|
||
|
||
||T1||/||T2|| : 9.8384
|
||
|
||
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 | 70 | | -0.699397 |
|
||
| 7 6 | 1 1 | 55 | | 0.699397 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.024341 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.024341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.020224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3730 % / 1.1819 %
|
||
|
||
||T1||/||T2|| : 7.9571
|
||
|
||
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 | 32 | | 0.695710 |
|
||
| 3 2 | 1 1 | 17 | | 0.695713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 8 1 1 | 24 94 | (-) 46676 | 0.025761 |
|
||
| 2 2 7 6 | 15 6 1 1 | 84 119 | (-) 48836 | 0.025761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198439
|
||
|
||
|
||
Printed all double excitations greater than 0.024939
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5765111766 15.6876671281
|
||
2 0.6028649845 16.4047907205
|
||
3 1.0089844913 27.4558646540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.208740275524150
|
||
@@ 5 2 -198.182386467613384
|
||
@@ 5 3 -197.776266960857811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8814 %
|
||
|
||
Double Excitation Contribution : 3.1186 %
|
||
|
||
||T1||/||T2|| : 5.5737
|
||
|
||
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 | 114 | | -0.693985 |
|
||
| 3 7 | 1 1 | 129 | | 0.693985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.045981 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.050920 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.045981 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.050920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196857
|
||
|
||
Printed all double excitations greater than 0.035319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6766 %
|
||
|
||
Double Excitation Contribution : 3.3234 %
|
||
|
||
||T1||/||T2|| : 5.3935
|
||
|
||
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 | 114 | | 0.693134 |
|
||
| 3 7 | 1 1 | 129 | | 0.693134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.045567 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.049775 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.045567 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.049775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196649
|
||
|
||
Printed all double excitations greater than 0.036460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4019 %
|
||
|
||
Double Excitation Contribution : 3.5981 %
|
||
|
||
||T1||/||T2|| : 5.1762
|
||
|
||
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 | 29 | | 0.963781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | 4345 | -0.039413 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.051982 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.051982 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.057262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.196369
|
||
|
||
Printed all double excitations greater than 0.037937
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5462881494 14.8652567225
|
||
2 0.5664354763 15.4134933745
|
||
3 0.9871494131 26.8617019513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.238963302740046
|
||
@@ 5 2 -198.218815975879522
|
||
@@ 5 3 -197.798102039078543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1155 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2856 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 10.5856
|
||
|
||
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 | 114 | | 0.697381 |
|
||
| 3 7 | 1 1 | 129 | | 0.697381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.020947 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.020947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2533 % / 0.7112 %
|
||
|
||
||T1||/||T2|| : 10.1331
|
||
|
||
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 | 114 | | 0.700667 |
|
||
| 3 7 | 1 1 | 129 | | -0.700667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.021206 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.021206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3409 % / 0.7720 %
|
||
|
||
||T1||/||T2|| : 9.4261
|
||
|
||
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 | 29 | | 0.964862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.022008 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.026286 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.022008 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.026286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021099
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5083628205 13.8332560272
|
||
2 0.6718624484 18.2823072191
|
||
3 1.0859380652 29.5498779211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.276888631616032
|
||
@@ 6 2 -198.113389003753923
|
||
@@ 6 3 -197.699313386908273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7894 %
|
||
|
||
Double Excitation Contribution : 3.2106 %
|
||
|
||
||T1||/||T2|| : 5.4906
|
||
|
||
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 | 82 | | 0.964929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.065191 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.048581 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.038598 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.038802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196763
|
||
|
||
Printed all double excitations greater than 0.035836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6620 %
|
||
|
||
Double Excitation Contribution : 3.3380 %
|
||
|
||
||T1||/||T2|| : 5.3813
|
||
|
||
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 | 83 | | 0.962273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.068256 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.053494 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.038988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.196634
|
||
|
||
Printed all double excitations greater than 0.036540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6286 %
|
||
|
||
Double Excitation Contribution : 5.3714 %
|
||
|
||
||T1||/||T2|| : 4.1973
|
||
|
||
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 | 31 | | 0.958310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 1 10 1 2 | 129 25 | 3561 | -0.047836 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.080002 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.051198 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.065827 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.054585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194554
|
||
|
||
Printed all double excitations greater than 0.046353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4937848260 13.4365686170
|
||
2 0.6683875839 18.1877513458
|
||
3 1.0730570130 29.1993666611
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.291466626145422
|
||
@@ 6 2 -198.116863868265114
|
||
@@ 6 3 -197.712194439091235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2688 % / 0.7070 %
|
||
|
||
||T1||/||T2|| : 10.0737
|
||
|
||
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 | 82 | | 0.978599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.029036 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.025074 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.020326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.019757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2857 % / 0.7790 %
|
||
|
||
||T1||/||T2|| : 9.6395
|
||
|
||
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 | 83 | | 0.977496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.032011 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.022337 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.027401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4561 % / 1.3185 %
|
||
|
||
||T1||/||T2|| : 7.4398
|
||
|
||
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 | 31 | | 0.965867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.039539 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.026665 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.033370 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | (-) 20976 | 0.027309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5083628205 13.8332560272
|
||
2 0.6718624484 18.2823072191
|
||
3 1.0859380652 29.5498779211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.276888631616032
|
||
@@ 7 2 -198.113389003753923
|
||
@@ 7 3 -197.699313386908329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7894 %
|
||
|
||
Double Excitation Contribution : 3.2106 %
|
||
|
||
||T1||/||T2|| : 5.4906
|
||
|
||
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 | 90 | | 0.964929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.038598 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.065191 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.038802 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.048581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196763
|
||
|
||
Printed all double excitations greater than 0.035836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6620 %
|
||
|
||
Double Excitation Contribution : 3.3380 %
|
||
|
||
||T1||/||T2|| : 5.3813
|
||
|
||
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 | 91 | | 0.962273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.053494 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.068256 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.038988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.196634
|
||
|
||
Printed all double excitations greater than 0.036540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6286 %
|
||
|
||
Double Excitation Contribution : 5.3714 %
|
||
|
||
||T1||/||T2|| : 4.1973
|
||
|
||
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 | 39 | | 0.958310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 9 10 1 2 | 137 25 | 3569 | -0.047836 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.051198 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.080002 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.054585 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.065827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194554
|
||
|
||
Printed all double excitations greater than 0.046353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4937848260 13.4365686170
|
||
2 0.6683875839 18.1877513458
|
||
3 1.0730570130 29.1993666611
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.291466626145450
|
||
@@ 7 2 -198.116863868265114
|
||
@@ 7 3 -197.712194439091292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2688 % / 0.7070 %
|
||
|
||
||T1||/||T2|| : 10.0737
|
||
|
||
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 | 90 | | 0.978599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.029036 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.020326 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.025074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.019757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2857 % / 0.7790 %
|
||
|
||
||T1||/||T2|| : 9.6395
|
||
|
||
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 | 91 | | 0.977496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.022337 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.027401 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.032011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198932
|
||
|
||
|
||
Printed all double excitations greater than 0.020637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4561 % / 1.3185 %
|
||
|
||
||T1||/||T2|| : 7.4398
|
||
|
||
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 | 39 | | 0.965867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.026665 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.039539 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | (-) 31841 | 0.027309 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.033370 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5765112945 15.6876703363
|
||
2 0.5807146630 15.8020498114
|
||
3 1.3441954445 36.5774186929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.208740157623993
|
||
@@ 8 2 -198.204536789127843
|
||
@@ 8 3 -197.441056007657380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8815 %
|
||
|
||
Double Excitation Contribution : 3.1185 %
|
||
|
||
||T1||/||T2|| : 5.5737
|
||
|
||
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 | 70 | | 0.693985 |
|
||
| 3 6 | 1 1 | 55 | | 0.693985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045140 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.038687 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.045140 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.038687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.196857
|
||
|
||
Printed all double excitations greater than 0.035319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0090 %
|
||
|
||
Double Excitation Contribution : 2.9910 %
|
||
|
||
||T1||/||T2|| : 5.6950
|
||
|
||
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 | 70 | | -0.694313 |
|
||
| 3 6 | 1 1 | 55 | | 0.694313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.044818 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.037105 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044818 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.037105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196986
|
||
|
||
Printed all double excitations greater than 0.034589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.5774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6337 %
|
||
|
||
Double Excitation Contribution : 5.3663 %
|
||
|
||
||T1||/||T2|| : 4.1994
|
||
|
||
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 | 32 | | 0.685404 |
|
||
| 7 2 | 1 1 | 17 | | 0.685396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 5 6 | 23 13 1 1 | 109 67 | 9547 | -0.057288 |
|
||
| 1 6 5 7 | 11 7 1 1 | 97 76 | 10822 | -0.057289 |
|
||
| 6 1 3 1 | 2 2 1 2 | 33 29 | 41309 | -0.048373 |
|
||
| 2 1 7 1 | 9 27 1 2 | 78 54 | 43454 | -0.048373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194560
|
||
|
||
Printed all double excitations greater than 0.046331
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5664336013 15.4134423538
|
||
2 0.5817587535 15.8304609599
|
||
3 1.3366819563 36.3729662782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.218817850857221
|
||
@@ 8 2 -198.203492698602730
|
||
@@ 8 3 -197.448569495878729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2533 % / 0.7112 %
|
||
|
||
||T1||/||T2|| : 10.1329
|
||
|
||
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 | 70 | | 0.700667 |
|
||
| 3 6 | 1 1 | 55 | | 0.700667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021653 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.021653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2695 % / 0.7536 %
|
||
|
||
||T1||/||T2|| : 9.8356
|
||
|
||
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 | 70 | | -0.701347 |
|
||
| 3 6 | 1 1 | 55 | | 0.701347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.021769 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.021769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198974
|
||
|
||
|
||
Printed all double excitations greater than 0.020230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3381 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3739 % / 1.2880 %
|
||
|
||
||T1||/||T2|| : 7.6923
|
||
|
||
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 | 32 | | 0.697741 |
|
||
| 7 2 | 1 1 | 17 | | 0.697742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 5 6 | 23 13 1 1 | 109 67 | (-) 9547 | -0.029734 |
|
||
| 1 6 5 7 | 11 7 1 1 | 97 76 | (-) 10822 | -0.029734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198331
|
||
|
||
|
||
Printed all double excitations greater than 0.025783
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.7852514521342187
|
||
Iter. 1: Coupled cluster CC3 energy : -198.7979518078363981
|
||
Iter. 2: Coupled cluster CC3 energy : -198.7977154678279987
|
||
Iter. 3: Coupled cluster CC3 energy : -198.7978425618498477
|
||
Iter. 4: Coupled cluster CC3 energy : -198.7978701134878463
|
||
Iter. 5: Coupled cluster CC3 energy : -198.7978659948667826
|
||
Iter. 6: Coupled cluster CC3 energy : -198.7978659268443096
|
||
Iter. 7: Coupled cluster CC3 energy : -198.7978660530941966
|
||
Iter. 8: Coupled cluster CC3 energy : -198.7978660374456865
|
||
Iter. 9: Coupled cluster CC3 energy : -198.7978660371927333
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.797866037193
|
||
Final 2-norm of the CC vector function: 8.79780432D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2536794596
|
||
|
||
Total RSTAR energy: -198.7852514521
|
||
|
||
Total CC3 energy: -198.7978660372
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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= 1.053309
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7750559108 21.0903441735
|
||
2 0.8497712618 23.1234522942
|
||
3 1.0520911388 28.6288562019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.022810126372917
|
||
@@ 1 2 -197.948094775435919
|
||
@@ 1 3 -197.745774898389186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5236 %
|
||
|
||
Double Excitation Contribution : 3.4764 %
|
||
|
||
||T1||/||T2|| : 5.2693
|
||
|
||
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 | 113 | | 0.691109 |
|
||
| 7 7 | 1 1 | 128 | | -0.691109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038384 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038384 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059411 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196493
|
||
|
||
Printed all double excitations greater than 0.037290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6299 %
|
||
|
||
Double Excitation Contribution : 4.3701 %
|
||
|
||
||T1||/||T2|| : 4.6779
|
||
|
||
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 | 113 | | 0.675785 |
|
||
| 7 7 | 1 1 | 128 | | 0.675785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059925 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.094857 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.195581
|
||
|
||
Printed all double excitations greater than 0.041810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6289 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8317 %
|
||
|
||
Double Excitation Contribution : 5.1683 %
|
||
|
||
||T1||/||T2|| : 4.2835
|
||
|
||
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 | 28 | | 0.938573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049323 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.063340 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.063340 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.059822 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.059822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.194763
|
||
|
||
Printed all double excitations greater than 0.045468
|
||
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= 1.052091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.775053 21.090260
|
||
2 0.849766 23.123318
|
||
3 1.052089 28.628787
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.745777445425261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5236 %
|
||
|
||
Double Excitation Contribution : 3.4764 %
|
||
|
||
||T1||/||T2|| : 5.2693
|
||
|
||
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 | 113 | | 0.691109 |
|
||
| 7 7 | 1 1 | 128 | | -0.691109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038384 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038384 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059411 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.059411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196493
|
||
|
||
Printed all double excitations greater than 0.037290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6299 %
|
||
|
||
Double Excitation Contribution : 4.3701 %
|
||
|
||
||T1||/||T2|| : 4.6779
|
||
|
||
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 | 113 | | 0.675786 |
|
||
| 7 7 | 1 1 | 128 | | 0.675786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059925 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.094857 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
Printed all single excitations greater than 0.195581
|
||
|
||
Printed all double excitations greater than 0.041810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8317 %
|
||
|
||
Double Excitation Contribution : 5.1683 %
|
||
|
||
||T1||/||T2|| : 4.2835
|
||
|
||
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 | 28 | | 0.938573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049323 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.063340 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.063340 |
|
||
| 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | -0.059822 |
|
||
| 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.059822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.194763
|
||
|
||
Printed all double excitations greater than 0.045468
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.849766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774788 21.083041
|
||
2 0.849336 23.111614
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.849336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774787 21.083014
|
||
2 0.849335 23.111572
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.948531353989608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5678 %
|
||
|
||
Double Excitation Contribution : 3.4322 %
|
||
|
||
||T1||/||T2|| : 5.3043
|
||
|
||
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 | 113 | | 0.691271 |
|
||
| 7 7 | 1 1 | 128 | | -0.691271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038068 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038068 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058655 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.058655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196538
|
||
|
||
Printed all double excitations greater than 0.037053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7142 %
|
||
|
||
Double Excitation Contribution : 4.2858 %
|
||
|
||
||T1||/||T2|| : 4.7258
|
||
|
||
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 | 113 | | 0.676183 |
|
||
| 7 7 | 1 1 | 128 | | 0.676183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058987 |
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.092979 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
Printed all single excitations greater than 0.195667
|
||
|
||
Printed all double excitations greater than 0.041404
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.774787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774697 21.080583
|
||
|
||
Converged root to diff. 0.000089 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.023168832424290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5825 %
|
||
|
||
Double Excitation Contribution : 3.4175 %
|
||
|
||
||T1||/||T2|| : 5.3161
|
||
|
||
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 | 113 | | 0.691325 |
|
||
| 7 7 | 1 1 | 128 | | -0.691325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.037963 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.037963 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.058408 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | 0.058408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.196553
|
||
|
||
Printed all double excitations greater than 0.036973
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.996735
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7395888818 20.1252372209
|
||
2 0.7612808654 20.7155061190
|
||
3 0.9977308239 27.1496367868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.058277155363527
|
||
@@ 1 2 -198.036585171832627
|
||
@@ 1 3 -197.800135213308863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5013 % / 0.5273 %
|
||
|
||
||T1||/||T2|| : 9.8090
|
||
|
||
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 | 113 | | 0.687285 |
|
||
| 7 7 | 1 1 | 128 | | 0.687285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.040690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2992 % / 0.8987 %
|
||
|
||
||T1||/||T2|| : 9.0818
|
||
|
||
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 | 113 | | -0.696593 |
|
||
| 7 7 | 1 1 | 128 | | 0.696593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.048151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4168 % / 0.9730 %
|
||
|
||
||T1||/||T2|| : 8.4234
|
||
|
||
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 | 28 | | 0.955868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.031531 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.031531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023578
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.997731
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739592 20.125329
|
||
2 0.761284 20.715600
|
||
3 0.997734 27.149731
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.800131761277271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5013 % / 0.5273 %
|
||
|
||
||T1||/||T2|| : 9.8090
|
||
|
||
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 | 113 | | 0.687285 |
|
||
| 7 7 | 1 1 | 128 | | 0.687285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.040690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2992 % / 0.8987 %
|
||
|
||
||T1||/||T2|| : 9.0818
|
||
|
||
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 | 113 | | -0.696593 |
|
||
| 7 7 | 1 1 | 128 | | 0.696593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.048151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4168 % / 0.9730 %
|
||
|
||
||T1||/||T2|| : 8.4234
|
||
|
||
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 | 28 | | 0.955868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | -0.031531 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | -0.031531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.198605
|
||
|
||
|
||
Printed all double excitations greater than 0.023578
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.761284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739180 20.114099
|
||
2 0.760920 20.705697
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.760920
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739178 20.114070
|
||
2 0.760919 20.705667
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.036946747975747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4907 % / 0.5224 %
|
||
|
||
||T1||/||T2|| : 9.8848
|
||
|
||
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 | 113 | | 0.687342 |
|
||
| 7 7 | 1 1 | 128 | | 0.687342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198984
|
||
|
||
|
||
Printed all double excitations greater than 0.020130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 0.8838 %
|
||
|
||
||T1||/||T2|| : 9.1547
|
||
|
||
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 | 113 | | -0.696664 |
|
||
| 7 7 | 1 1 | 128 | | 0.696664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | 0.047327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198817
|
||
|
||
|
||
Printed all double excitations greater than 0.021718
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.739178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.739149 20.113280
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.058716569771661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1133 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4899 % / 0.5219 %
|
||
|
||
||T1||/||T2|| : 9.8912
|
||
|
||
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 | 113 | | 0.687347 |
|
||
| 7 7 | 1 1 | 128 | | 0.687347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.198986
|
||
|
||
|
||
Printed all double excitations greater than 0.020117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 1.079447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5145148574 14.0006614674
|
||
2 0.9316528855 25.3515646180
|
||
3 1.0754909748 29.2655981290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.283351179758796
|
||
@@ 2 2 -197.866213151679801
|
||
@@ 2 3 -197.722375062415125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4231 %
|
||
|
||
Double Excitation Contribution : 4.5769 %
|
||
|
||
||T1||/||T2|| : 4.5660
|
||
|
||
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 | 81 | | 0.968930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045497 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.076340 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048082 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051984 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.092207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195369
|
||
|
||
Printed all double excitations greater than 0.042787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8499 %
|
||
|
||
Double Excitation Contribution : 3.1501 %
|
||
|
||
||T1||/||T2|| : 5.5448
|
||
|
||
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 | 82 | | 0.752751 |
|
||
| 5 6 | 3 1 | 83 | | -0.597994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008746 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015236 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007777 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011174 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008700 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011174 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008700 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007885 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024716 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.034118 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011717 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.022066 |
|
||
| 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.017002 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008961 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010802 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010565 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011852 |
|
||
| 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008738 |
|
||
| 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007376 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013502 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010784 |
|
||
| 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007406 |
|
||
| 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009496 |
|
||
| 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007692 |
|
||
| 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.017057 |
|
||
| 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010117 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015126 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011134 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008927 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011315 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008493 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013286 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009021 |
|
||
| 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007131 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013816 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009576 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.008082 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009418 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021497 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010638 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034283 |
|
||
| 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009679 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013493 |
|
||
| 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007457 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013589 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018609 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018475 |
|
||
| 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013556 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017457 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012978 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011394 |
|
||
| 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007131 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011134 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008927 |
|
||
| 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007176 |
|
||
| 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010715 |
|
||
| 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007444 |
|
||
| 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007401 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019966 |
|
||
| 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007383 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021074 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016563 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016371 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009847 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012525 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012537 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017399 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020800 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015516 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015940 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013660 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013058 |
|
||
| 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007388 |
|
||
| 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011932 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022076 |
|
||
| 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007446 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010957 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017097 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009562 |
|
||
| 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009528 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013923 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012374 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010415 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017778 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010481 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013235 |
|
||
| 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007413 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012732 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015797 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011878 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.016000 |
|
||
| 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008269 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017417 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008752 |
|
||
| 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007962 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010802 |
|
||
| 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013407 |
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009532 |
|
||
| 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007662 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008102 |
|
||
| 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010998 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014226 |
|
||
| 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008717 |
|
||
| 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008200 |
|
||
| 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009152 |
|
||
| 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.008002 |
|
||
| 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008415 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025708 |
|
||
| 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014697 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011431 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012577 |
|
||
| 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.008002 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.015030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.007099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5140 %
|
||
|
||
Double Excitation Contribution : 8.4860 %
|
||
|
||
||T1||/||T2|| : 3.2839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.836122 |
|
||
| 2 1 | 1 2 | 16 | | 0.386554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.068785 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.126838 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.119359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.191326
|
||
|
||
Printed all double excitations greater than 0.058261
|
||
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= 1.075491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514506 14.000432
|
||
2 0.931653 25.351571
|
||
3 1.075499 29.265804
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.722367508491232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4251 %
|
||
|
||
Double Excitation Contribution : 4.5749 %
|
||
|
||
||T1||/||T2|| : 4.5671
|
||
|
||
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 | 81 | | 0.968941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.045480 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.076309 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.048070 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051974 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.092176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195372
|
||
|
||
Printed all double excitations greater than 0.042778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8500 %
|
||
|
||
Double Excitation Contribution : 3.1500 %
|
||
|
||
||T1||/||T2|| : 5.5449
|
||
|
||
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 | 82 | | 0.752751 |
|
||
| 5 6 | 3 1 | 83 | | -0.597994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008746 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015236 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007777 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011174 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008700 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011174 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008700 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007880 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024707 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.034117 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011717 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.022065 |
|
||
| 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.017002 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008961 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010802 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010565 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011852 |
|
||
| 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008738 |
|
||
| 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007376 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013499 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010784 |
|
||
| 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007406 |
|
||
| 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009496 |
|
||
| 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007693 |
|
||
| 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.017058 |
|
||
| 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010117 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015127 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011134 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008927 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011315 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008494 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013286 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009021 |
|
||
| 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007131 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013813 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009576 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.008078 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009418 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021497 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010638 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.034274 |
|
||
| 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009678 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013492 |
|
||
| 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007457 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013590 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018609 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018475 |
|
||
| 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013557 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017458 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012978 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011394 |
|
||
| 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007131 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011134 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008927 |
|
||
| 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007176 |
|
||
| 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010714 |
|
||
| 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007444 |
|
||
| 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007401 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019966 |
|
||
| 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007383 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021074 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016563 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016370 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009847 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012526 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012537 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017399 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020800 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015516 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015941 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013660 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013058 |
|
||
| 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007388 |
|
||
| 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011932 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022076 |
|
||
| 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007446 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010957 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017097 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009562 |
|
||
| 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009528 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013924 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012374 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010415 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017778 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010481 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013236 |
|
||
| 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007413 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012733 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015797 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011878 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.016000 |
|
||
| 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008269 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017417 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008753 |
|
||
| 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007962 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010801 |
|
||
| 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013407 |
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009533 |
|
||
| 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007662 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008102 |
|
||
| 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010998 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014227 |
|
||
| 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008717 |
|
||
| 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008200 |
|
||
| 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009152 |
|
||
| 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.008002 |
|
||
| 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008415 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025706 |
|
||
| 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014696 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011428 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012577 |
|
||
| 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.008002 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.015030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.007099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5239 %
|
||
|
||
Double Excitation Contribution : 8.4761 %
|
||
|
||
||T1||/||T2|| : 3.2860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.836145 |
|
||
| 2 1 | 1 2 | 16 | | 0.386584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | -0.068762 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.126686 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.119174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.191336
|
||
|
||
Printed all double excitations greater than 0.058227
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514190 13.991817
|
||
2 0.931700 25.352846
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.866166076220225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4949 %
|
||
|
||
Double Excitation Contribution : 4.5051 %
|
||
|
||
||T1||/||T2|| : 4.6040
|
||
|
||
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 | 81 | | 0.969309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.044970 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.075038 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.047616 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.051611 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.090931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8750 %
|
||
|
||
Double Excitation Contribution : 3.1250 %
|
||
|
||
||T1||/||T2|| : 5.5677
|
||
|
||
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 | 82 | | 0.753144 |
|
||
| 5 6 | 3 1 | 83 | | -0.597708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011112 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | 2359 | 0.008734 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.015136 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | 4388 | 0.007713 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | 4630 | -0.011158 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | 4631 | 0.008685 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | 8180 | 0.011158 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | 8181 | -0.008685 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.007737 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | 0.024102 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.033892 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | 11616 | 0.011718 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.021854 |
|
||
| 2 5 1 5 | 14 18 1 1 | 14 102 | 11730 | 0.016984 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | 11731 | -0.008941 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | 11956 | -0.010777 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | 11957 | -0.010535 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | 11960 | -0.011842 |
|
||
| 2 5 1 5 | 3 22 1 1 | 3 106 | 12183 | -0.008718 |
|
||
| 2 5 1 5 | 14 24 2 1 | 29 108 | 12441 | 0.007374 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.013337 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | 11530 | -0.010694 |
|
||
| 1 5 2 5 | 20 16 1 1 | 50 100 | 11534 | -0.007405 |
|
||
| 1 5 2 5 | 1 17 1 1 | 31 101 | 11631 | 0.009491 |
|
||
| 1 5 2 5 | 18 17 1 1 | 48 101 | 11648 | 0.007690 |
|
||
| 1 5 2 5 | 11 18 1 1 | 41 102 | 11757 | -0.016967 |
|
||
| 1 5 2 5 | 12 18 1 1 | 42 102 | 11758 | 0.010113 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | 11772 | -0.015046 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | 11872 | -0.011121 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | 11873 | 0.008913 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | 11983 | -0.011283 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | 11985 | -0.008488 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | 11998 | -0.013250 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | 12000 | -0.009014 |
|
||
| 1 5 2 5 | 24 25 1 1 | 54 109 | 12582 | -0.007133 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.013631 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | 12013 | -0.009556 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.007976 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | 11446 | -0.009382 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | 11557 | -0.021392 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | 11559 | -0.010641 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.033616 |
|
||
| 5 5 6 5 | 26 15 1 1 | 106 99 | 11474 | -0.009641 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | 11572 | -0.013398 |
|
||
| 5 5 6 5 | 10 16 1 1 | 90 100 | 11574 | -0.007458 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | 11587 | -0.013529 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | 11589 | 0.018586 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | 12041 | -0.018432 |
|
||
| 5 5 6 5 | 14 20 1 1 | 94 104 | 12042 | 0.013544 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | 12056 | -0.017412 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | 11714 | -0.012940 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | 12057 | 0.011382 |
|
||
| 2 7 1 7 | 5 8 2 1 | 20 135 | 15564 | 0.007133 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | 15422 | 0.011121 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | 15423 | -0.008913 |
|
||
| 4 7 1 5 | 3 11 1 1 | 3 76 | 22775 | 0.007135 |
|
||
| 8 7 5 5 | 7 11 1 1 | 53 76 | 22825 | 0.010614 |
|
||
| 8 7 5 5 | 8 11 1 1 | 54 76 | 22826 | -0.007440 |
|
||
| 6 5 1 1 | 11 11 2 2 | 26 39 | 30650 | -0.007394 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | 30652 | 0.019956 |
|
||
| 6 5 1 1 | 15 11 2 2 | 30 39 | 30654 | 0.007382 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | 30763 | -0.021001 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | 30764 | -0.016535 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | 30765 | -0.016365 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | 30767 | 0.009850 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | 30864 | 0.012505 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | 30879 | 0.012510 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.017379 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | 30680 | -0.020779 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | 30682 | -0.015511 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | 30778 | -0.015868 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | 30779 | -0.013635 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | 30780 | -0.013049 |
|
||
| 5 5 2 1 | 12 12 1 2 | 42 40 | 30782 | 0.007391 |
|
||
| 5 5 2 1 | 24 12 1 2 | 54 40 | 30794 | 0.011924 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | 30795 | -0.022056 |
|
||
| 5 5 2 1 | 27 12 1 2 | 57 40 | 30797 | -0.007440 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | 30906 | 0.010932 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | 30907 | 0.017069 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | 30908 | 0.009550 |
|
||
| 5 5 2 1 | 24 13 1 2 | 54 41 | 30910 | -0.009518 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | 30921 | 0.013888 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | 30922 | 0.012351 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | 30923 | 0.010401 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | 30706 | -0.017748 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | 30707 | 0.010480 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | 30721 | -0.013203 |
|
||
| 1 5 6 1 | 17 11 1 2 | 98 39 | 30722 | 0.007412 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | 30822 | -0.012714 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | 30823 | 0.015769 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | 30825 | 0.011860 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | 30736 | -0.015960 |
|
||
| 4 5 7 1 | 8 11 1 2 | 116 39 | 30740 | -0.008266 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | 30849 | 0.017387 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | 30850 | -0.008746 |
|
||
| 1 7 6 3 | 18 12 1 1 | 99 83 | 35827 | -0.007954 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | 37830 | -0.010745 |
|
||
| 6 1 1 5 | 8 17 1 1 | 8 103 | 38056 | -0.013135 |
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | 38071 | -0.009308 |
|
||
| 6 1 1 5 | 1 22 1 1 | 1 108 | 38629 | -0.007658 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | 38644 | -0.008094 |
|
||
| 5 1 2 5 | 2 21 1 1 | 32 107 | 38544 | 0.010988 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | 38545 | -0.014216 |
|
||
| 5 1 2 5 | 21 27 1 1 | 51 113 | 39259 | -0.008715 |
|
||
| 5 1 2 5 | 22 27 1 1 | 52 113 | 39260 | 0.008195 |
|
||
| 8 1 3 5 | 5 19 1 1 | 63 105 | 38343 | 0.009138 |
|
||
| 2 1 5 5 | 1 17 1 1 | 67 103 | 38115 | -0.007982 |
|
||
| 2 1 5 5 | 12 19 1 1 | 78 105 | 38358 | 0.008400 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.025246 |
|
||
| 1 1 6 5 | 17 15 1 1 | 98 101 | 37914 | -0.014630 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.011235 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | 37929 | -0.012514 |
|
||
| 5 3 2 7 | 16 6 1 1 | 46 134 | 41690 | 0.007982 |
|
||
| 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.014714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196850
|
||
|
||
Printed all double excitations greater than 0.007071
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513476 13.972380
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513474 13.972336
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.284392108626292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6567 %
|
||
|
||
Double Excitation Contribution : 4.3433 %
|
||
|
||
||T1||/||T2|| : 4.6930
|
||
|
||
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 | 81 | | 0.970166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.043782 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.072117 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | -0.046546 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | -0.050737 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.088039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.195609
|
||
|
||
Printed all double excitations greater than 0.041681
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 1.046800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4968025983 13.5186863799
|
||
2 0.8745371464 23.7973662957
|
||
3 1.0436286097 28.3985790706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.301063438853646
|
||
@@ 2 2 -197.923328890823058
|
||
@@ 2 3 -197.754237427508059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.0377 %
|
||
|
||
||T1||/||T2|| : 8.2325
|
||
|
||
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 | 81 | | 0.976075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032437 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037859 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.7358 %
|
||
|
||
||T1||/||T2|| : 10.0712
|
||
|
||
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 | 82 | | 0.708570 |
|
||
| 5 6 | 3 1 | 83 | | -0.654696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004763 |
|
||
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005284 |
|
||
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006773 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.006009 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004565 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005234 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004895 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005234 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004895 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004609 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004476 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003987 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010974 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016160 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004436 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014381 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006784 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005170 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008520 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005316 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006361 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005303 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006046 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005675 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008867 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005986 |
|
||
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004106 |
|
||
| 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004757 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005162 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008102 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005222 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004895 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006893 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006486 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004718 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004456 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005797 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006802 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004601 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006304 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008745 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005208 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004721 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005091 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004147 |
|
||
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009600 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006688 |
|
||
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008204 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004008 |
|
||
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004386 |
|
||
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004178 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010357 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004067 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005326 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005722 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009171 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004912 |
|
||
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006674 |
|
||
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006845 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005089 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007847 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008972 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004233 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006651 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004546 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005766 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005222 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004895 |
|
||
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004696 |
|
||
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005042 |
|
||
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006242 |
|
||
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006556 |
|
||
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005037 |
|
||
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004683 |
|
||
| 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004411 |
|
||
| 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005721 |
|
||
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010477 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007742 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010894 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007438 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008538 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005160 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006799 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008680 |
|
||
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007274 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008928 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007071 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007669 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006279 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006148 |
|
||
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004197 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005467 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014742 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006682 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009713 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007564 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006758 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005759 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007835 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004644 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004917 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006361 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008016 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009638 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006769 |
|
||
| 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004178 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007775 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008023 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004210 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008682 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011170 |
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005205 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004118 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004557 |
|
||
| 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004069 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006719 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004598 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.006005 |
|
||
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.006014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.003952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7009 % / 2.2178 %
|
||
|
||
||T1||/||T2|| : 5.7673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.786972 |
|
||
| 2 1 | 1 2 | 16 | | 0.382829 |
|
||
| 5 6 | 3 1 | 83 | | -0.343970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.077849 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.050229 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.055822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.197060
|
||
|
||
|
||
Printed all double excitations greater than 0.034169
|
||
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= 1.043629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496785 13.518213
|
||
2 0.874535 23.797311
|
||
3 1.043620 28.398333
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.754246454243230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.0377 %
|
||
|
||
||T1||/||T2|| : 8.2324
|
||
|
||
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 | 81 | | 0.976076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.032438 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037859 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.7358 %
|
||
|
||
||T1||/||T2|| : 10.0712
|
||
|
||
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 | 82 | | 0.708571 |
|
||
| 5 6 | 3 1 | 83 | | -0.654696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004763 |
|
||
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005284 |
|
||
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006773 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.006009 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004565 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005234 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004895 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005234 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004895 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004609 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004476 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (-) 11389 | -0.003987 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010974 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.016159 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004436 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014381 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006784 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005170 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008520 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005316 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006361 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005303 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006046 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005675 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008866 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005986 |
|
||
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004106 |
|
||
| 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004757 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005162 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008102 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005222 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004895 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006893 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006486 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004718 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004456 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005797 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006802 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004601 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006304 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008745 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005208 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004721 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005091 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004147 |
|
||
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009600 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006688 |
|
||
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008204 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004008 |
|
||
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004386 |
|
||
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004178 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010356 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004067 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005326 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005722 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009171 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004912 |
|
||
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006674 |
|
||
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006845 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005089 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007847 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008972 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004233 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006651 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004546 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005766 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005222 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004895 |
|
||
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004696 |
|
||
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005042 |
|
||
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006242 |
|
||
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006556 |
|
||
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005037 |
|
||
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004683 |
|
||
| 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004411 |
|
||
| 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005721 |
|
||
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010477 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007742 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010894 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007438 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008538 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005160 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006799 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008681 |
|
||
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007274 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008928 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007071 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007669 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006278 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006148 |
|
||
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004197 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005467 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014742 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006682 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009713 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007564 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006758 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005759 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007835 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004644 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004917 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006361 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008016 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009638 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006769 |
|
||
| 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004178 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007775 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008023 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004210 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008682 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011170 |
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005205 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004118 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004557 |
|
||
| 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004069 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006719 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004598 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.006005 |
|
||
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.006014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.003952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7009 % / 2.2178 %
|
||
|
||
||T1||/||T2|| : 5.7673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.786972 |
|
||
| 2 1 | 1 2 | 16 | | 0.382829 |
|
||
| 5 6 | 3 1 | 83 | | -0.343975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.077849 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.050229 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | 0.055822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.197060
|
||
|
||
|
||
Printed all double excitations greater than 0.034168
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.874535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496407 13.507913
|
||
2 0.874596 23.798959
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.923270349120628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4081 % / 1.0190 %
|
||
|
||
||T1||/||T2|| : 8.3108
|
||
|
||
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 | 81 | | 0.976243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.031734 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.037153 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.041730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.7294 %
|
||
|
||
||T1||/||T2|| : 10.1163
|
||
|
||
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 | 82 | | 0.708904 |
|
||
| 5 6 | 3 1 | 83 | | -0.654439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005114 |
|
||
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 2359 | 0.004757 |
|
||
| 1 1 2 1 | 24 11 1 2 | 54 38 | (+) 4346 | 0.005262 |
|
||
| 1 1 2 1 | 25 11 1 2 | 55 38 | (+) 4347 | -0.006755 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | (+) 4373 | 0.005946 |
|
||
| 5 1 6 1 | 16 11 1 2 | 96 38 | (-) 4388 | -0.004525 |
|
||
| 5 1 6 1 | 26 13 1 2 | 106 40 | (-) 4630 | -0.005226 |
|
||
| 5 1 6 1 | 27 13 1 2 | 107 40 | (-) 4631 | 0.004887 |
|
||
| 4 3 3 3 | 3 2 1 1 | 60 71 | (-) 8180 | 0.005226 |
|
||
| 4 3 3 3 | 4 2 1 1 | 61 71 | (-) 8181 | -0.004887 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.004505 |
|
||
| 2 5 1 5 | 6 15 2 1 | 21 99 | (+) 11389 | 0.004406 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | 0.010609 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | -0.015735 |
|
||
| 2 5 1 5 | 5 16 1 1 | 5 100 | (-) 11489 | 0.004413 |
|
||
| 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.014263 |
|
||
| 2 5 1 5 | 1 17 2 1 | 16 101 | (-) 11616 | -0.006774 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.005094 |
|
||
| 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.008440 |
|
||
| 2 5 1 5 | 15 18 1 1 | 15 102 | (-) 11731 | -0.005299 |
|
||
| 2 5 1 5 | 8 20 1 1 | 8 104 | (-) 11956 | 0.006346 |
|
||
| 2 5 1 5 | 9 20 1 1 | 9 104 | (-) 11957 | 0.005288 |
|
||
| 2 5 1 5 | 12 20 1 1 | 12 104 | (-) 11960 | 0.006040 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (+) 11415 | 0.005601 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.008743 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.005927 |
|
||
| 1 5 2 5 | 21 16 1 1 | 51 100 | (+) 11535 | -0.004103 |
|
||
| 1 5 2 5 | 11 18 1 1 | 41 102 | (-) 11757 | -0.004734 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (+) 11772 | -0.005120 |
|
||
| 1 5 2 5 | 26 18 1 1 | 56 102 | (-) 11772 | 0.008040 |
|
||
| 1 5 2 5 | 10 19 1 1 | 40 103 | (-) 11872 | -0.005215 |
|
||
| 1 5 2 5 | 11 19 1 1 | 41 103 | (-) 11873 | 0.004888 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (+) 11983 | -0.006876 |
|
||
| 1 5 2 5 | 5 20 1 1 | 35 104 | (-) 11983 | 0.006472 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (+) 11985 | -0.004712 |
|
||
| 1 5 2 5 | 7 20 1 1 | 37 104 | (-) 11985 | 0.004453 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (+) 11998 | -0.005781 |
|
||
| 1 5 2 5 | 20 20 1 1 | 50 104 | (-) 11998 | 0.006784 |
|
||
| 1 5 2 5 | 22 20 1 1 | 52 104 | (-) 12000 | 0.004597 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (+) 11430 | 0.006197 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | (-) 11430 | -0.008618 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (+) 12013 | -0.005195 |
|
||
| 4 5 3 5 | 8 20 1 1 | 65 104 | (-) 12013 | 0.004708 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | (-) 11445 | -0.005020 |
|
||
| 6 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | -0.004141 |
|
||
| 6 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | 0.009562 |
|
||
| 6 5 5 5 | 8 16 1 1 | 73 100 | (-) 11557 | 0.006645 |
|
||
| 6 5 5 5 | 9 16 1 1 | 74 100 | (+) 11558 | 0.008191 |
|
||
| 6 5 5 5 | 10 16 1 1 | 75 100 | (-) 11559 | 0.004006 |
|
||
| 6 5 5 5 | 10 17 1 1 | 75 101 | (+) 11675 | -0.004376 |
|
||
| 6 5 5 5 | 12 17 1 1 | 77 101 | (+) 11677 | 0.004175 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | -0.010058 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (+) 11572 | -0.004030 |
|
||
| 5 5 6 5 | 8 16 1 1 | 88 100 | (-) 11572 | 0.005286 |
|
||
| 5 5 6 5 | 23 16 1 1 | 103 100 | (-) 11587 | 0.005693 |
|
||
| 5 5 6 5 | 25 16 1 1 | 105 100 | (-) 11589 | -0.005379 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (+) 11699 | -0.009145 |
|
||
| 5 5 6 5 | 19 17 1 1 | 99 101 | (-) 11699 | 0.004902 |
|
||
| 5 5 6 5 | 20 17 1 1 | 100 101 | (+) 11700 | -0.006662 |
|
||
| 5 5 6 5 | 21 17 1 1 | 101 101 | (+) 11701 | -0.006840 |
|
||
| 5 5 6 5 | 13 20 1 1 | 93 104 | (-) 12041 | 0.005079 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (+) 12056 | -0.007823 |
|
||
| 5 5 6 5 | 28 20 1 1 | 108 104 | (-) 12056 | 0.008948 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (+) 11714 | -0.004222 |
|
||
| 8 5 7 5 | 6 17 1 1 | 114 101 | (-) 11714 | 0.006630 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (+) 12057 | 0.004540 |
|
||
| 8 5 7 5 | 1 20 1 1 | 109 104 | (-) 12057 | -0.005759 |
|
||
| 8 7 7 7 | 2 6 1 1 | 110 133 | (-) 15422 | 0.005215 |
|
||
| 8 7 7 7 | 3 6 1 1 | 111 133 | (-) 15423 | -0.004888 |
|
||
| 4 3 1 1 | 6 9 2 2 | 14 24 | (+) 18418 | 0.004665 |
|
||
| 4 3 1 1 | 7 9 2 2 | 15 24 | (+) 18419 | -0.005026 |
|
||
| 2 3 3 1 | 15 10 1 2 | 46 25 | (+) 18534 | 0.006228 |
|
||
| 8 3 5 1 | 1 10 1 2 | 47 25 | (+) 18535 | -0.006543 |
|
||
| 6 3 7 1 | 9 11 1 2 | 78 26 | (+) 18650 | 0.005030 |
|
||
| 6 3 7 1 | 10 11 1 2 | 79 26 | (+) 18651 | -0.004677 |
|
||
| 4 7 1 5 | 3 13 1 1 | 3 78 | (-) 22943 | -0.004402 |
|
||
| 8 7 5 5 | 7 11 1 1 | 53 76 | (-) 22825 | -0.005607 |
|
||
| 7 7 6 5 | 1 11 1 1 | 55 76 | (-) 22827 | 0.010401 |
|
||
| 6 5 1 1 | 13 11 2 2 | 28 39 | (-) 30652 | -0.007739 |
|
||
| 6 5 1 1 | 8 12 2 2 | 23 40 | (-) 30763 | 0.010848 |
|
||
| 6 5 1 1 | 9 12 2 2 | 24 40 | (-) 30764 | 0.007424 |
|
||
| 6 5 1 1 | 10 12 2 2 | 25 40 | (-) 30765 | 0.008530 |
|
||
| 6 5 1 1 | 12 12 2 2 | 27 40 | (-) 30767 | -0.004450 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (+) 30864 | 0.005148 |
|
||
| 6 5 1 1 | 8 13 1 2 | 8 41 | (-) 30864 | -0.006786 |
|
||
| 6 5 1 1 | 8 13 2 2 | 23 41 | (-) 30879 | -0.008667 |
|
||
| 6 5 1 1 | 5 15 2 2 | 20 43 | (+) 31108 | 0.004567 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | (-) 30679 | -0.007260 |
|
||
| 5 5 2 1 | 26 11 1 2 | 56 39 | (-) 30680 | 0.008914 |
|
||
| 5 5 2 1 | 28 11 1 2 | 58 39 | (-) 30682 | 0.007068 |
|
||
| 5 5 2 1 | 8 12 1 2 | 38 40 | (-) 30778 | 0.007633 |
|
||
| 5 5 2 1 | 9 12 1 2 | 39 40 | (-) 30779 | 0.006264 |
|
||
| 5 5 2 1 | 10 12 1 2 | 40 40 | (-) 30780 | 0.006143 |
|
||
| 5 5 2 1 | 23 12 1 2 | 53 40 | (-) 30793 | -0.004191 |
|
||
| 5 5 2 1 | 25 12 1 2 | 55 40 | (-) 30795 | 0.005465 |
|
||
| 5 5 2 1 | 20 13 1 2 | 50 41 | (-) 30906 | -0.014692 |
|
||
| 5 5 2 1 | 21 13 1 2 | 51 41 | (-) 30907 | -0.006670 |
|
||
| 5 5 2 1 | 22 13 1 2 | 52 41 | (-) 30908 | -0.009700 |
|
||
| 8 5 3 1 | 7 13 1 2 | 65 41 | (-) 30921 | -0.007542 |
|
||
| 8 5 3 1 | 8 13 1 2 | 66 41 | (-) 30922 | -0.006744 |
|
||
| 2 5 5 1 | 1 13 1 2 | 67 41 | (-) 30923 | -0.005752 |
|
||
| 1 5 6 1 | 1 11 1 2 | 82 39 | (-) 30706 | 0.007819 |
|
||
| 1 5 6 1 | 2 11 1 2 | 83 39 | (-) 30707 | -0.004643 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (+) 30721 | -0.004901 |
|
||
| 1 5 6 1 | 16 11 1 2 | 97 39 | (-) 30721 | 0.006344 |
|
||
| 1 5 6 1 | 1 12 1 2 | 82 40 | (-) 30822 | 0.008000 |
|
||
| 1 5 6 1 | 2 12 1 2 | 83 40 | (-) 30823 | -0.009617 |
|
||
| 1 5 6 1 | 4 12 1 2 | 85 40 | (-) 30825 | -0.006759 |
|
||
| 1 5 6 1 | 23 15 1 2 | 104 43 | (-) 31192 | -0.004171 |
|
||
| 4 5 7 1 | 4 11 1 2 | 112 39 | (-) 30736 | 0.007756 |
|
||
| 4 5 7 1 | 1 12 1 2 | 109 40 | (-) 30849 | -0.008006 |
|
||
| 4 5 7 1 | 2 12 1 2 | 110 40 | (-) 30850 | 0.004206 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.008633 |
|
||
| 6 1 1 5 | 14 15 1 1 | 14 101 | (-) 37830 | 0.011111 |
|
||
| 6 1 1 5 | 8 17 2 1 | 23 103 | (-) 38071 | 0.005065 |
|
||
| 6 1 1 5 | 1 22 1 1 | 1 108 | (-) 38629 | 0.003937 |
|
||
| 6 1 1 5 | 1 22 2 1 | 16 108 | (+) 38644 | -0.004112 |
|
||
| 5 1 2 5 | 3 21 1 1 | 33 107 | (-) 38545 | 0.004552 |
|
||
| 2 1 5 5 | 12 19 1 1 | 78 105 | (-) 38358 | -0.004060 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.006566 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (+) 37929 | -0.004568 |
|
||
| 4 1 7 5 | 5 15 1 1 | 113 101 | (-) 37929 | 0.005969 |
|
||
| 8 3 1 5 | 5 10 1 1 | 5 76 | (-) 49109 | 0.005988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.003935
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495716 13.489130
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.495716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495714 13.489059
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.302152236159969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3939 % / 0.9860 %
|
||
|
||
||T1||/||T2|| : 8.4541
|
||
|
||
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 | 81 | | 0.976547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030513 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.035913 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.040489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 1.079447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5145148574 14.0006614674
|
||
2 0.9316528855 25.3515646180
|
||
3 1.0754909748 29.2655981290
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.283351179758824
|
||
@@ 3 2 -197.866213151679830
|
||
@@ 3 3 -197.722375062415068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4231 %
|
||
|
||
Double Excitation Contribution : 4.5769 %
|
||
|
||
||T1||/||T2|| : 4.5660
|
||
|
||
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 | 89 | | 0.968930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048082 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051984 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.076340 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045497 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.092207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195369
|
||
|
||
Printed all double excitations greater than 0.042787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8499 %
|
||
|
||
Double Excitation Contribution : 3.1501 %
|
||
|
||
||T1||/||T2|| : 5.5448
|
||
|
||
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 | 90 | | 0.752751 |
|
||
| 5 7 | 3 1 | 91 | | -0.597994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008746 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011174 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008700 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007777 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015236 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011174 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008700 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013816 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010784 |
|
||
| 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007406 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.034118 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011717 |
|
||
| 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007692 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015126 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013502 |
|
||
| 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.017057 |
|
||
| 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010117 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.008082 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009418 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013493 |
|
||
| 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007457 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021497 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011134 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008927 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010638 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013589 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012978 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024716 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018609 |
|
||
| 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007131 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007885 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034283 |
|
||
| 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009679 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.022066 |
|
||
| 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009496 |
|
||
| 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.017002 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008961 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011134 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008927 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013286 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009021 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011315 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008493 |
|
||
| 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007376 |
|
||
| 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007131 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009576 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017457 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011394 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018475 |
|
||
| 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013556 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010802 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010565 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011852 |
|
||
| 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008738 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010715 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007444 |
|
||
| 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007176 |
|
||
| 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007401 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019966 |
|
||
| 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007383 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015940 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013660 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013058 |
|
||
| 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007388 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021074 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016563 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016371 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009847 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012537 |
|
||
| 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011932 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013923 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012374 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010415 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017399 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020800 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015516 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013235 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022076 |
|
||
| 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007446 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012732 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010957 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017097 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009562 |
|
||
| 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009528 |
|
||
| 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007413 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017778 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015797 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011878 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010481 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.016000 |
|
||
| 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008269 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012525 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017417 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008752 |
|
||
| 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007962 |
|
||
| 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.008002 |
|
||
| 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013407 |
|
||
| 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.008002 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011431 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012577 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010802 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025708 |
|
||
| 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014697 |
|
||
| 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009532 |
|
||
| 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010998 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014226 |
|
||
| 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008717 |
|
||
| 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008200 |
|
||
| 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008415 |
|
||
| 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009152 |
|
||
| 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008102 |
|
||
| 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007662 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.015030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.007099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5140 %
|
||
|
||
Double Excitation Contribution : 8.4860 %
|
||
|
||
||T1||/||T2|| : 3.2839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.836122 |
|
||
| 3 1 | 1 2 | 16 | | 0.386554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.068785 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.119359 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.126838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.191326
|
||
|
||
Printed all double excitations greater than 0.058261
|
||
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= 1.075491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514506 14.000432
|
||
2 0.931653 25.351571
|
||
3 1.075499 29.265804
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.722367508491175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4251 %
|
||
|
||
Double Excitation Contribution : 4.5749 %
|
||
|
||
||T1||/||T2|| : 4.5671
|
||
|
||
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 | 89 | | 0.968941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.048070 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051974 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.076309 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.045480 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.092176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195372
|
||
|
||
Printed all double excitations greater than 0.042778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8500 %
|
||
|
||
Double Excitation Contribution : 3.1500 %
|
||
|
||
||T1||/||T2|| : 5.5449
|
||
|
||
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 | 90 | | 0.752751 |
|
||
| 5 7 | 3 1 | 91 | | -0.597994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011122 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008746 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011174 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008700 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007777 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015236 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011174 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008700 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013813 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010784 |
|
||
| 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007406 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.034117 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011717 |
|
||
| 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007693 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015127 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013499 |
|
||
| 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.017058 |
|
||
| 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010117 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.008078 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009418 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013492 |
|
||
| 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007457 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021497 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011134 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008927 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010638 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013590 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012978 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024707 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018609 |
|
||
| 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007131 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007880 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.034274 |
|
||
| 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009678 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.022065 |
|
||
| 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009496 |
|
||
| 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.017002 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008961 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011134 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008927 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013286 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009021 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011315 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008494 |
|
||
| 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007376 |
|
||
| 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007131 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009576 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017458 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011394 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018475 |
|
||
| 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013557 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010802 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010565 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011852 |
|
||
| 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008738 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010714 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007444 |
|
||
| 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007176 |
|
||
| 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007401 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019966 |
|
||
| 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007383 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015941 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013660 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013058 |
|
||
| 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007388 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021074 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016563 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016370 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009847 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012537 |
|
||
| 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011932 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013924 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012374 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010415 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017399 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020800 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015516 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013236 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022076 |
|
||
| 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007446 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012733 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010957 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017097 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009562 |
|
||
| 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009528 |
|
||
| 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007413 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017778 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015797 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011878 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010481 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.016000 |
|
||
| 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008269 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012526 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017417 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008753 |
|
||
| 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007962 |
|
||
| 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.008002 |
|
||
| 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013407 |
|
||
| 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.008002 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011428 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012577 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010801 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025706 |
|
||
| 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014696 |
|
||
| 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009533 |
|
||
| 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010998 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014227 |
|
||
| 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008717 |
|
||
| 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008200 |
|
||
| 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008415 |
|
||
| 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009152 |
|
||
| 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008102 |
|
||
| 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007662 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.015030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.007099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5239 %
|
||
|
||
Double Excitation Contribution : 8.4761 %
|
||
|
||
||T1||/||T2|| : 3.2860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.836145 |
|
||
| 3 1 | 1 2 | 16 | | 0.386584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | -0.068762 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.119174 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.126686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9400
|
||
|
||
Printed all single excitations greater than 0.191336
|
||
|
||
Printed all double excitations greater than 0.058227
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514190 13.991817
|
||
2 0.931700 25.352846
|
||
|
||
Converged root to diff. -0.000047 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.866166076220253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4949 %
|
||
|
||
Double Excitation Contribution : 4.5051 %
|
||
|
||
||T1||/||T2|| : 4.6040
|
||
|
||
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 | 89 | | 0.969309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.047616 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.051611 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.075038 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.044970 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.090931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8750 %
|
||
|
||
Double Excitation Contribution : 3.1250 %
|
||
|
||
||T1||/||T2|| : 5.5677
|
||
|
||
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 | 90 | | 0.753144 |
|
||
| 5 7 | 3 1 | 91 | | -0.597708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | 2358 | -0.011112 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | 2359 | 0.008734 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | 4346 | 0.011158 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | 4347 | -0.008685 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | 5509 | 0.007713 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.015136 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | 5766 | 0.011158 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | 5767 | -0.008685 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.013631 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | 12666 | -0.010694 |
|
||
| 3 5 1 5 | 11 26 2 1 | 26 110 | 12670 | -0.007405 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.033892 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | 12767 | 0.011718 |
|
||
| 3 5 1 5 | 9 27 2 1 | 24 111 | 12784 | 0.007690 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | 12893 | -0.015046 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.013337 |
|
||
| 4 5 2 5 | 2 28 1 1 | 32 112 | 12908 | -0.016967 |
|
||
| 4 5 2 5 | 3 28 1 1 | 33 112 | 12909 | 0.010113 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.007976 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | 12582 | -0.009382 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | 12693 | -0.013398 |
|
||
| 1 5 3 5 | 13 26 1 1 | 51 110 | 12695 | -0.007458 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | 12708 | -0.021392 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | 11446 | 0.011121 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | 11447 | -0.008913 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | 12710 | -0.010641 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | 12723 | -0.013529 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | 12835 | -0.012940 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | 0.024102 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | 12725 | 0.018586 |
|
||
| 5 5 7 5 | 16 16 1 1 | 104 100 | 11588 | 0.007133 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.007737 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.033616 |
|
||
| 5 5 7 5 | 9 25 1 1 | 97 109 | 12625 | -0.009641 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.021854 |
|
||
| 5 5 7 5 | 20 26 1 1 | 108 110 | 12752 | 0.009491 |
|
||
| 5 5 7 5 | 18 27 1 1 | 106 111 | 12866 | 0.016984 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | 12867 | -0.008941 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | 13008 | 0.011121 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | 13009 | -0.008913 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | 13119 | -0.013250 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | 13121 | -0.009014 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | 13134 | -0.011283 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | 13136 | -0.008488 |
|
||
| 3 6 1 6 | 5 6 1 1 | 5 118 | 13577 | 0.007374 |
|
||
| 3 6 1 6 | 15 7 2 1 | 30 119 | 13718 | 0.007133 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | 13149 | -0.009556 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | 13177 | -0.017412 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | 13178 | 0.011382 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | 13192 | -0.018432 |
|
||
| 8 6 6 6 | 5 2 1 1 | 85 114 | 13193 | 0.013544 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | 13092 | -0.010777 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | 13093 | -0.010535 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | 13096 | -0.011842 |
|
||
| 5 6 7 6 | 22 3 1 1 | 110 115 | 13334 | -0.008718 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | 24557 | 0.010614 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | 24558 | -0.007440 |
|
||
| 7 5 6 6 | 1 16 1 1 | 55 96 | 24507 | 0.007135 |
|
||
| 7 5 1 1 | 10 21 1 2 | 10 49 | 31794 | -0.007394 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | 31796 | 0.019956 |
|
||
| 7 5 1 1 | 14 21 1 2 | 14 49 | 31798 | 0.007382 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | 31907 | -0.015868 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | 31908 | -0.013635 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | 31909 | -0.013049 |
|
||
| 7 5 1 1 | 11 22 1 2 | 11 50 | 31911 | 0.007391 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | 31922 | -0.021001 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | 31923 | -0.016535 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | 31924 | -0.016365 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | 31926 | 0.009850 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | 32023 | 0.012510 |
|
||
| 8 5 2 1 | 8 22 1 2 | 38 50 | 31938 | 0.011924 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | 32050 | 0.013888 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | 32051 | 0.012351 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | 32052 | 0.010401 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.017379 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | 31824 | -0.020779 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | 31826 | -0.015511 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | 31850 | -0.013203 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | 31939 | -0.022056 |
|
||
| 5 5 3 1 | 3 22 1 2 | 41 50 | 31941 | -0.007440 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | 31966 | -0.012714 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | 32065 | 0.010932 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | 32066 | 0.017069 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | 32067 | 0.009550 |
|
||
| 5 5 3 1 | 15 23 1 2 | 53 51 | 32069 | -0.009518 |
|
||
| 3 5 5 1 | 1 21 1 2 | 67 49 | 31851 | 0.007412 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | 31865 | -0.017748 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | 31967 | 0.015769 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | 31969 | 0.011860 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | 31866 | 0.010480 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | 31880 | -0.015960 |
|
||
| 1 5 7 1 | 11 21 1 2 | 100 49 | 31884 | -0.008266 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | 31993 | 0.012505 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | 32008 | 0.017387 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | 32009 | -0.008746 |
|
||
| 1 7 7 3 | 10 12 1 1 | 99 83 | 35827 | -0.007954 |
|
||
| 7 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.007982 |
|
||
| 7 1 1 5 | 7 27 1 1 | 7 113 | 39215 | -0.013135 |
|
||
| 5 1 3 5 | 13 27 1 1 | 51 113 | 39259 | 0.007982 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.011235 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | 39058 | -0.012514 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | 38974 | -0.010745 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.025246 |
|
||
| 1 1 7 5 | 8 25 1 1 | 97 111 | 39073 | -0.014630 |
|
||
| 1 1 7 5 | 19 26 1 1 | 108 112 | 39200 | -0.009308 |
|
||
| 7 2 1 6 | 1 4 2 1 | 16 117 | 39688 | 0.010988 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | 39689 | -0.014216 |
|
||
| 8 2 2 6 | 5 10 1 1 | 35 123 | 40403 | -0.008715 |
|
||
| 8 2 2 6 | 6 10 1 1 | 36 123 | 40404 | 0.008195 |
|
||
| 5 2 3 6 | 9 2 1 1 | 47 115 | 39487 | 0.008400 |
|
||
| 5 2 3 6 | 24 2 1 1 | 62 115 | 39502 | 0.009138 |
|
||
| 1 2 7 6 | 12 4 1 1 | 101 117 | 39773 | -0.008094 |
|
||
| 1 2 7 6 | 27 4 1 1 | 116 117 | 39788 | -0.007658 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.014714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.196850
|
||
|
||
Printed all double excitations greater than 0.007071
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513476 13.972380
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513474 13.972336
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.284392108626321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6567 %
|
||
|
||
Double Excitation Contribution : 4.3433 %
|
||
|
||
||T1||/||T2|| : 4.6930
|
||
|
||
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 | 89 | | 0.970166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | -0.046546 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | -0.050737 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.072117 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.043782 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.088039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.195609
|
||
|
||
Printed all double excitations greater than 0.041681
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 1.046800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4968025983 13.5186863799
|
||
2 0.8745371464 23.7973662957
|
||
3 1.0436286097 28.3985790706
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.301063438853674
|
||
@@ 3 2 -197.923328890823086
|
||
@@ 3 3 -197.754237427508031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.0377 %
|
||
|
||
||T1||/||T2|| : 8.2325
|
||
|
||
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 | 89 | | 0.976075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037859 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042431 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.7358 %
|
||
|
||
||T1||/||T2|| : 10.0712
|
||
|
||
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 | 90 | | 0.708570 |
|
||
| 5 7 | 3 1 | 91 | | -0.654696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005284 |
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 |
|
||
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006773 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004763 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005234 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004895 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004565 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.006009 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005234 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004895 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006304 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008745 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005986 |
|
||
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004106 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014381 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006784 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008102 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005675 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008867 |
|
||
| 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004757 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005091 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004147 |
|
||
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009600 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004067 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005326 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006688 |
|
||
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008204 |
|
||
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004386 |
|
||
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004178 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005222 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004895 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004008 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005722 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004233 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006651 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016160 |
|
||
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004436 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004609 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004476 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003987 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010357 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008520 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009171 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004912 |
|
||
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006674 |
|
||
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006845 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005316 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005222 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004895 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005797 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006802 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004601 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006893 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006486 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004718 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004456 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005208 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004721 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008972 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005766 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005089 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006361 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005303 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006046 |
|
||
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006242 |
|
||
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006556 |
|
||
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005037 |
|
||
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004683 |
|
||
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004696 |
|
||
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005042 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010974 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005721 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005170 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005162 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010477 |
|
||
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007847 |
|
||
| 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004411 |
|
||
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004546 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007742 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007669 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006279 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006148 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010894 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007438 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008538 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008680 |
|
||
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 |
|
||
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004197 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007564 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006758 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005759 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007274 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008928 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007071 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006361 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005467 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008016 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014742 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006682 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009713 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007835 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009638 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006769 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004644 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007775 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006799 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008023 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004210 |
|
||
| 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004178 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006719 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.006005 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008682 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011170 |
|
||
| 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005205 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004557 |
|
||
| 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004069 |
|
||
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004917 |
|
||
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005160 |
|
||
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004598 |
|
||
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.006014 |
|
||
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.003952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7009 % / 2.2178 %
|
||
|
||
||T1||/||T2|| : 5.7673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.786972 |
|
||
| 3 1 | 1 2 | 16 | | 0.382829 |
|
||
| 5 7 | 3 1 | 91 | | -0.343970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.055822 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.077849 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.050229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.197060
|
||
|
||
|
||
Printed all double excitations greater than 0.034169
|
||
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= 1.043629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496785 13.518213
|
||
2 0.874535 23.797311
|
||
3 1.043620 28.398333
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.754246454243201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5459 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4163 % / 1.0377 %
|
||
|
||
||T1||/||T2|| : 8.2324
|
||
|
||
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 | 89 | | 0.976076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037859 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042431 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.032438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2405 % / 0.7358 %
|
||
|
||
||T1||/||T2|| : 10.0712
|
||
|
||
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 | 90 | | 0.708571 |
|
||
| 5 7 | 3 1 | 91 | | -0.654696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005284 |
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005120 |
|
||
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006773 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004763 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005234 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004895 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004565 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.006009 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005234 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004895 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006304 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008745 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005986 |
|
||
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004106 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014381 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006784 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008102 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005675 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008866 |
|
||
| 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004757 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005091 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004147 |
|
||
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009600 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004067 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005326 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006688 |
|
||
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008204 |
|
||
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004386 |
|
||
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004178 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005222 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004895 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004008 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005722 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004233 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006651 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.016159 |
|
||
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004436 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004609 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004476 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (-) 12525 | -0.003987 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010356 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008520 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009171 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004912 |
|
||
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006674 |
|
||
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006845 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005316 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005222 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004895 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005797 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006802 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004601 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006893 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006486 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004718 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004456 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005208 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004721 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008972 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005766 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005089 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006361 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005303 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006046 |
|
||
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006242 |
|
||
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006556 |
|
||
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005037 |
|
||
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004683 |
|
||
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004696 |
|
||
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005042 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010974 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005721 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005170 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005162 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010477 |
|
||
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007847 |
|
||
| 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004411 |
|
||
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004546 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007742 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007669 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006278 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006148 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010894 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007438 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008538 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008681 |
|
||
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 |
|
||
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004197 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007564 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006758 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005759 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007274 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008928 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007071 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006361 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005467 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008016 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014742 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006682 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009713 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007835 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009638 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006769 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004644 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007775 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006799 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008023 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004210 |
|
||
| 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004178 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006719 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.006005 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008682 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011170 |
|
||
| 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005205 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004557 |
|
||
| 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004069 |
|
||
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004917 |
|
||
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005160 |
|
||
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004598 |
|
||
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.006014 |
|
||
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.003952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7009 % / 2.2178 %
|
||
|
||
||T1||/||T2|| : 5.7673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.786972 |
|
||
| 3 1 | 1 2 | 16 | | 0.382829 |
|
||
| 5 7 | 3 1 | 91 | | -0.343975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | 0.055822 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.077849 |
|
||
| 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.050229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.197060
|
||
|
||
|
||
Printed all double excitations greater than 0.034168
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.874535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496407 13.507913
|
||
2 0.874596 23.798959
|
||
|
||
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.923270349120656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4081 % / 1.0190 %
|
||
|
||
||T1||/||T2|| : 8.3108
|
||
|
||
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 | 89 | | 0.976243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.037153 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.041730 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.031734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198568
|
||
|
||
|
||
Printed all double excitations greater than 0.023893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.7294 %
|
||
|
||
||T1||/||T2|| : 10.1163
|
||
|
||
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 | 90 | | 0.708904 |
|
||
| 5 7 | 3 1 | 91 | | -0.654439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 15 21 2 2 | 30 48 | (+) 5482 | 0.005262 |
|
||
| 4 1 2 1 | 8 21 1 1 | 38 21 | (-) 2358 | -0.005114 |
|
||
| 4 1 2 1 | 1 21 1 2 | 31 48 | (+) 5483 | -0.006755 |
|
||
| 1 1 3 1 | 1 21 1 1 | 39 21 | (-) 2359 | 0.004757 |
|
||
| 1 1 3 1 | 16 11 1 2 | 54 38 | (-) 4346 | 0.005226 |
|
||
| 1 1 3 1 | 17 11 1 2 | 55 38 | (-) 4347 | -0.004887 |
|
||
| 1 1 3 1 | 19 21 1 2 | 57 48 | (-) 5509 | -0.004525 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | (+) 5524 | 0.005946 |
|
||
| 8 1 6 1 | 2 23 1 2 | 82 50 | (-) 5766 | 0.005226 |
|
||
| 8 1 6 1 | 3 23 1 2 | 83 50 | (-) 5767 | -0.004887 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (+) 12551 | 0.006197 |
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | (-) 12551 | -0.008618 |
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.005927 |
|
||
| 3 5 1 5 | 12 26 2 1 | 27 110 | (+) 12671 | -0.004103 |
|
||
| 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.014263 |
|
||
| 3 5 1 5 | 7 27 1 1 | 7 111 | (-) 12767 | -0.006774 |
|
||
| 3 5 1 5 | 2 28 2 1 | 17 112 | (-) 12893 | 0.008040 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (+) 12566 | 0.005601 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.008743 |
|
||
| 4 5 2 5 | 2 28 1 1 | 32 112 | (-) 12908 | -0.004734 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | (-) 12581 | -0.005020 |
|
||
| 1 5 3 5 | 16 25 1 1 | 54 109 | (-) 12582 | -0.004141 |
|
||
| 1 5 3 5 | 17 25 1 1 | 55 109 | (-) 12583 | 0.009562 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (+) 12693 | -0.004030 |
|
||
| 1 5 3 5 | 11 26 1 1 | 49 110 | (-) 12693 | 0.005286 |
|
||
| 1 5 3 5 | 26 26 1 1 | 64 110 | (-) 12708 | 0.006645 |
|
||
| 1 5 3 5 | 27 26 1 1 | 65 110 | (+) 12709 | 0.008191 |
|
||
| 1 5 3 5 | 13 27 1 1 | 51 111 | (+) 12811 | -0.004376 |
|
||
| 1 5 3 5 | 15 27 1 1 | 53 111 | (+) 12813 | 0.004175 |
|
||
| 7 5 5 5 | 13 15 1 1 | 78 99 | (-) 11446 | 0.005215 |
|
||
| 7 5 5 5 | 14 15 1 1 | 79 99 | (-) 11447 | -0.004888 |
|
||
| 7 5 5 5 | 1 26 1 1 | 66 110 | (-) 12710 | 0.004006 |
|
||
| 7 5 5 5 | 14 26 1 1 | 79 110 | (-) 12723 | 0.005693 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (+) 12835 | -0.004222 |
|
||
| 7 5 5 5 | 10 27 1 1 | 75 111 | (-) 12835 | 0.006630 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | -0.015735 |
|
||
| 8 5 6 5 | 2 25 1 1 | 82 109 | (-) 12610 | 0.004413 |
|
||
| 8 5 6 5 | 1 26 1 1 | 81 110 | (-) 12725 | -0.005379 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.004505 |
|
||
| 5 5 7 5 | 25 24 1 1 | 113 108 | (+) 12525 | 0.004406 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | -0.010058 |
|
||
| 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.008440 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (+) 12850 | -0.009145 |
|
||
| 5 5 7 5 | 2 27 1 1 | 90 111 | (-) 12850 | 0.004902 |
|
||
| 5 5 7 5 | 3 27 1 1 | 91 111 | (+) 12851 | -0.006662 |
|
||
| 5 5 7 5 | 4 27 1 1 | 92 111 | (+) 12852 | -0.006840 |
|
||
| 5 5 7 5 | 19 27 1 1 | 107 111 | (-) 12867 | -0.005299 |
|
||
| 3 6 1 6 | 1 1 2 1 | 16 113 | (-) 13008 | 0.005215 |
|
||
| 3 6 1 6 | 2 1 2 1 | 17 113 | (-) 13009 | -0.004888 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (+) 13119 | -0.005781 |
|
||
| 3 6 1 6 | 11 2 1 1 | 11 114 | (-) 13119 | 0.006784 |
|
||
| 3 6 1 6 | 13 2 1 1 | 13 114 | (-) 13121 | 0.004597 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (+) 13134 | -0.006876 |
|
||
| 3 6 1 6 | 11 2 2 1 | 26 114 | (-) 13134 | 0.006472 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (+) 13136 | -0.004712 |
|
||
| 3 6 1 6 | 13 2 2 1 | 28 114 | (-) 13136 | 0.004453 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (+) 13149 | -0.005195 |
|
||
| 1 6 3 6 | 3 2 1 1 | 41 114 | (-) 13149 | 0.004708 |
|
||
| 7 6 5 6 | 4 2 1 1 | 69 114 | (-) 13177 | 0.008948 |
|
||
| 7 6 5 6 | 5 2 1 1 | 70 114 | (-) 13178 | -0.005759 |
|
||
| 8 6 6 6 | 4 2 1 1 | 84 114 | (-) 13192 | 0.005079 |
|
||
| 5 6 7 6 | 12 1 1 1 | 100 113 | (-) 13092 | 0.006346 |
|
||
| 5 6 7 6 | 13 1 1 1 | 101 113 | (-) 13093 | 0.005288 |
|
||
| 5 6 7 6 | 16 1 1 1 | 104 113 | (-) 13096 | 0.006040 |
|
||
| 4 1 1 2 | 6 16 2 1 | 14 46 | (+) 20266 | 0.006228 |
|
||
| 4 1 1 2 | 7 16 2 1 | 15 46 | (+) 20267 | -0.006543 |
|
||
| 2 1 3 2 | 15 17 1 1 | 46 47 | (+) 20382 | 0.005030 |
|
||
| 8 1 5 2 | 1 17 1 1 | 47 47 | (+) 20383 | -0.004677 |
|
||
| 7 1 6 2 | 12 14 1 1 | 66 44 | (+) 20150 | 0.004665 |
|
||
| 7 1 6 2 | 13 14 1 1 | 67 44 | (+) 20151 | -0.005026 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | -0.010609 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (-) 24557 | -0.005607 |
|
||
| 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.005094 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (+) 24559 | 0.005120 |
|
||
| 3 5 2 6 | 7 17 1 1 | 23 97 | (-) 24559 | 0.010401 |
|
||
| 3 5 2 6 | 9 17 1 1 | 25 97 | (+) 24561 | 0.007823 |
|
||
| 7 5 6 6 | 1 18 1 1 | 55 98 | (-) 24675 | -0.004402 |
|
||
| 7 5 6 6 | 3 18 1 1 | 57 98 | (+) 24677 | -0.004540 |
|
||
| 7 5 1 1 | 12 21 1 2 | 12 49 | (-) 31796 | -0.007739 |
|
||
| 7 5 1 1 | 7 22 1 2 | 7 50 | (-) 31907 | 0.007633 |
|
||
| 7 5 1 1 | 8 22 1 2 | 8 50 | (-) 31908 | 0.006264 |
|
||
| 7 5 1 1 | 9 22 1 2 | 9 50 | (-) 31909 | 0.006143 |
|
||
| 7 5 1 1 | 7 22 2 2 | 22 50 | (-) 31922 | 0.010848 |
|
||
| 7 5 1 1 | 8 22 2 2 | 23 50 | (-) 31923 | 0.007424 |
|
||
| 7 5 1 1 | 9 22 2 2 | 24 50 | (-) 31924 | 0.008530 |
|
||
| 7 5 1 1 | 11 22 2 2 | 26 50 | (-) 31926 | -0.004450 |
|
||
| 7 5 1 1 | 7 23 1 2 | 7 51 | (-) 32023 | -0.008667 |
|
||
| 7 5 1 1 | 4 25 1 2 | 4 53 | (+) 32252 | 0.004567 |
|
||
| 8 5 2 1 | 7 22 1 2 | 37 50 | (-) 31937 | -0.004191 |
|
||
| 8 5 2 1 | 4 23 1 2 | 34 51 | (-) 32050 | -0.007542 |
|
||
| 8 5 2 1 | 5 23 1 2 | 35 51 | (-) 32051 | -0.006744 |
|
||
| 8 5 2 1 | 6 23 1 2 | 36 51 | (-) 32052 | -0.005752 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | (-) 31823 | -0.007260 |
|
||
| 5 5 3 1 | 2 21 1 2 | 40 49 | (-) 31824 | 0.008914 |
|
||
| 5 5 3 1 | 4 21 1 2 | 42 49 | (-) 31826 | 0.007068 |
|
||
| 5 5 3 1 | 28 21 1 2 | 66 49 | (-) 31850 | 0.006344 |
|
||
| 5 5 3 1 | 1 22 1 2 | 39 50 | (-) 31939 | 0.005465 |
|
||
| 5 5 3 1 | 28 22 1 2 | 66 50 | (-) 31966 | 0.008000 |
|
||
| 5 5 3 1 | 11 23 1 2 | 49 51 | (-) 32065 | -0.014692 |
|
||
| 5 5 3 1 | 12 23 1 2 | 50 51 | (-) 32066 | -0.006670 |
|
||
| 5 5 3 1 | 13 23 1 2 | 51 51 | (-) 32067 | -0.009700 |
|
||
| 3 5 5 1 | 15 21 1 2 | 81 49 | (-) 31865 | 0.007819 |
|
||
| 3 5 5 1 | 1 22 1 2 | 67 50 | (-) 31967 | -0.009617 |
|
||
| 3 5 5 1 | 3 22 1 2 | 69 50 | (-) 31969 | -0.006759 |
|
||
| 4 5 6 1 | 1 21 1 2 | 82 49 | (-) 31866 | -0.004643 |
|
||
| 1 5 7 1 | 7 21 1 2 | 96 49 | (-) 31880 | 0.007756 |
|
||
| 1 5 7 1 | 4 22 1 2 | 93 50 | (-) 31993 | -0.006786 |
|
||
| 1 5 7 1 | 19 22 1 2 | 108 50 | (-) 32008 | -0.008006 |
|
||
| 1 5 7 1 | 20 22 1 2 | 109 50 | (-) 32009 | 0.004206 |
|
||
| 1 5 7 1 | 14 25 1 2 | 103 53 | (-) 32351 | -0.004171 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.006566 |
|
||
| 4 1 6 5 | 1 25 1 1 | 82 111 | (-) 39058 | 0.005969 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.008633 |
|
||
| 1 1 7 5 | 25 24 1 1 | 114 110 | (-) 38974 | 0.011111 |
|
||
| 1 1 7 5 | 19 26 1 1 | 108 112 | (-) 39200 | 0.005065 |
|
||
| 7 2 1 6 | 2 4 2 1 | 17 117 | (-) 39689 | 0.004552 |
|
||
| 5 2 3 6 | 9 2 1 1 | 47 115 | (-) 39487 | -0.004060 |
|
||
| 1 2 7 6 | 27 4 1 1 | 116 117 | (-) 39788 | 0.003937 |
|
||
| 8 5 1 2 | 8 14 2 1 | 16 44 | (+) 46432 | 0.004901 |
|
||
| 7 5 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | -0.005148 |
|
||
| 4 1 5 6 | 8 17 1 1 | 54 98 | (+) 51006 | 0.004568 |
|
||
| 3 1 6 6 | 3 15 1 1 | 57 96 | (-) 50841 | 0.005988 |
|
||
| 3 1 6 6 | 5 17 1 1 | 59 98 | (+) 51011 | 0.004112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.003935
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.496407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495716 13.489130
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.495716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495714 13.489059
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.302152236159998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3939 % / 0.9860 %
|
||
|
||
||T1||/||T2|| : 8.4541
|
||
|
||
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 | 89 | | 0.976547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.035913 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.040489 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030513 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.023493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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= 1.145878
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7751932992 21.0940827023
|
||
2 0.7755280009 21.1031903976
|
||
3 1.1254240318 30.6243457293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.022672737962722
|
||
@@ 4 2 -198.022338036310657
|
||
@@ 4 3 -197.672442005361773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7216 %
|
||
|
||
Double Excitation Contribution : 4.2784 %
|
||
|
||
||T1||/||T2|| : 4.7300
|
||
|
||
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 | 70 | | 0.688231 |
|
||
| 7 6 | 1 1 | 55 | | 0.688231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.062105 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.057006 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062105 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.057006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195675
|
||
|
||
Printed all double excitations greater than 0.041369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0531 %
|
||
|
||
Double Excitation Contribution : 3.9469 %
|
||
|
||
||T1||/||T2|| : 4.9332
|
||
|
||
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 | 70 | | -0.688872 |
|
||
| 7 6 | 1 1 | 55 | | 0.688872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.054824 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054824 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.054824 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196013
|
||
|
||
Printed all double excitations greater than 0.039733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.1407 %
|
||
|
||
Double Excitation Contribution : 73.8593 %
|
||
|
||
||T1||/||T2|| : 0.5949
|
||
|
||
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 | 32 | | 0.360009 |
|
||
| 3 2 | 1 1 | 17 | | 0.360009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.730502 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.233030 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.233030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
Printed all single excitations greater than 0.102256
|
||
|
||
Printed all double excitations greater than 0.171883
|
||
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= 1.125424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.775166 21.093349
|
||
2 0.775498 21.102364
|
||
3 1.126476 30.652970
|
||
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= 1.126476
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.775168 21.093407
|
||
2 0.775500 21.102427
|
||
3 1.126423 30.651524
|
||
|
||
Converged root to diff. 0.000053 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.671443221210041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7283 %
|
||
|
||
Double Excitation Contribution : 4.2717 %
|
||
|
||
||T1||/||T2|| : 4.7339
|
||
|
||
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 | 70 | | 0.688256 |
|
||
| 7 6 | 1 1 | 55 | | 0.688256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.062033 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.056933 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.062033 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.056933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195682
|
||
|
||
Printed all double excitations greater than 0.041336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0594 %
|
||
|
||
Double Excitation Contribution : 3.9406 %
|
||
|
||
||T1||/||T2|| : 4.9373
|
||
|
||
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 | 70 | | -0.688896 |
|
||
| 7 6 | 1 1 | 55 | | 0.688896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.054752 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.054752 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.054752 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.054752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196020
|
||
|
||
Printed all double excitations greater than 0.039702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.4909 %
|
||
|
||
Double Excitation Contribution : 71.5091 %
|
||
|
||
||T1||/||T2|| : 0.6312
|
||
|
||
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 | 32 | | 0.375827 |
|
||
| 3 2 | 1 1 | 17 | | 0.375827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.715737 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.231355 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.231355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.106754
|
||
|
||
Printed all double excitations greater than 0.169126
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774699 21.080642
|
||
2 0.774972 21.088069
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.774972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774699 21.080619
|
||
2 0.774971 21.088043
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.022894677471044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8353 %
|
||
|
||
Double Excitation Contribution : 4.1647 %
|
||
|
||
||T1||/||T2|| : 4.7970
|
||
|
||
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 | 70 | | 0.688644 |
|
||
| 7 6 | 1 1 | 55 | | 0.688644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060723 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055629 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060723 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195791
|
||
|
||
Printed all double excitations greater than 0.040815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1586 %
|
||
|
||
Double Excitation Contribution : 3.8414 %
|
||
|
||
||T1||/||T2|| : 5.0032
|
||
|
||
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 | 70 | | -0.689255 |
|
||
| 7 6 | 1 1 | 55 | | 0.689255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.053427 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.053427 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.053427 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.053427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196121
|
||
|
||
Printed all double excitations greater than 0.039199
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.774699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.774698 21.080606
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.023167982545004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8353 %
|
||
|
||
Double Excitation Contribution : 4.1647 %
|
||
|
||
||T1||/||T2|| : 4.7970
|
||
|
||
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 | 70 | | 0.688644 |
|
||
| 7 6 | 1 1 | 55 | | 0.688644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060723 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055629 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060723 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195791
|
||
|
||
Printed all double excitations greater than 0.040815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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= 1.139041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7615309071 20.7223101015
|
||
2 0.7755727006 21.1044067398
|
||
3 1.0841382426 29.5009022556
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.036335130069801
|
||
@@ 4 2 -198.022293336555776
|
||
@@ 4 3 -197.713727794609753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 0.9089 %
|
||
|
||
||T1||/||T2|| : 9.0325
|
||
|
||
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 | 70 | | 0.696547 |
|
||
| 7 6 | 1 1 | 55 | | 0.696547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026223 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022495 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026223 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6634 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 1.0220 %
|
||
|
||
||T1||/||T2|| : 8.5917
|
||
|
||
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 | 70 | | -0.698256 |
|
||
| 7 6 | 1 1 | 55 | | 0.698256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.030089 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023628 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.030089 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198659
|
||
|
||
|
||
Printed all double excitations greater than 0.023122
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1351 % / 97.3812 %
|
||
|
||
||T1||/||T2|| : 0.1596
|
||
|
||
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 | 32 | | -0.111007 |
|
||
| 3 2 | 1 1 | 17 | | 0.111007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.880046 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.225695 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.225695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.031519
|
||
|
||
|
||
Printed all double excitations greater than 0.197501
|
||
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= 1.084138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761429 20.719529
|
||
2 0.775481 21.101914
|
||
3 1.088373 29.616144
|
||
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= 1.088373
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761444 20.719952
|
||
2 0.775497 21.102340
|
||
3 1.088052 29.607406
|
||
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= 1.088052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.761443 20.719920
|
||
2 0.775496 21.102308
|
||
3 1.088076 29.608053
|
||
|
||
Converged root to diff. -0.000024 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.709790077212972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3008 % / 0.9049 %
|
||
|
||
||T1||/||T2|| : 9.0519
|
||
|
||
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 | 70 | | 0.696567 |
|
||
| 7 6 | 1 1 | 55 | | 0.696567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026109 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022387 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026109 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3134 % / 1.0174 %
|
||
|
||
||T1||/||T2|| : 8.6107
|
||
|
||
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 | 70 | | -0.698277 |
|
||
| 7 6 | 1 1 | 55 | | 0.698277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029976 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.023520 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029976 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.023520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1365 % / 97.0524 %
|
||
|
||
||T1||/||T2|| : 0.1701
|
||
|
||
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 | 32 | | -0.118151 |
|
||
| 3 2 | 1 1 | 17 | | 0.118151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.878407 |
|
||
| 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.226111 |
|
||
| 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.226111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
|
||
Printed all single excitations greater than 0.033533
|
||
|
||
|
||
Printed all double excitations greater than 0.197169
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.760939 20.706217
|
||
2 0.775044 21.090024
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.775044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.760938 20.706179
|
||
2 0.775043 21.089986
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.022823296696373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2955 % / 0.8847 %
|
||
|
||
||T1||/||T2|| : 9.1505
|
||
|
||
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 | 70 | | 0.696662 |
|
||
| 7 6 | 1 1 | 55 | | 0.696662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025534 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021838 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025534 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3076 % / 0.9939 %
|
||
|
||
||T1||/||T2|| : 8.7080
|
||
|
||
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 | 70 | | -0.698382 |
|
||
| 7 6 | 1 1 | 55 | | 0.698382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029383 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022966 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029383 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.022966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198694
|
||
|
||
|
||
Printed all double excitations greater than 0.022817
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.760938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.760924 20.705782
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.036942510566121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2953 % / 0.8839 %
|
||
|
||
||T1||/||T2|| : 9.1547
|
||
|
||
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 | 70 | | 0.696665 |
|
||
| 7 6 | 1 1 | 55 | | 0.696665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025515 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021820 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025515 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198817
|
||
|
||
|
||
Printed all double excitations greater than 0.021718
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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= 1.008984
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5789965812 15.7552984263
|
||
2 0.6051089694 16.4658526566
|
||
3 1.0095931714 27.4724276828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.218869456029296
|
||
@@ 5 2 -198.192757067744196
|
||
@@ 5 3 -197.788272865791072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9332 %
|
||
|
||
Double Excitation Contribution : 4.0668 %
|
||
|
||
||T1||/||T2|| : 4.8569
|
||
|
||
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 | 114 | | -0.690532 |
|
||
| 3 7 | 1 1 | 129 | | 0.690532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.044145 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053663 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.062428 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053663 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.044145 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.062428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195891
|
||
|
||
Printed all double excitations greater than 0.040333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5719 %
|
||
|
||
Double Excitation Contribution : 4.4281 %
|
||
|
||
||T1||/||T2|| : 4.6458
|
||
|
||
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 | 114 | | 0.689176 |
|
||
| 3 7 | 1 1 | 129 | | 0.689176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047591 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.053827 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.061961 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053827 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.047591 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.061961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195522
|
||
|
||
Printed all double excitations greater than 0.042086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0100 %
|
||
|
||
Double Excitation Contribution : 4.9900 %
|
||
|
||
||T1||/||T2|| : 4.3635
|
||
|
||
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 | 29 | | 0.956696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.068495 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.068495 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.194946
|
||
|
||
Printed all double excitations greater than 0.044677
|
||
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= 1.009593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578998 15.755340
|
||
2 0.605111 16.465902
|
||
3 1.009595 27.472469
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.788271359190503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9332 %
|
||
|
||
Double Excitation Contribution : 4.0668 %
|
||
|
||
||T1||/||T2|| : 4.8569
|
||
|
||
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 | 114 | | -0.690532 |
|
||
| 3 7 | 1 1 | 129 | | 0.690532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.044145 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053663 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.062428 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053663 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.044145 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.062428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.195891
|
||
|
||
Printed all double excitations greater than 0.040333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4659 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5719 %
|
||
|
||
Double Excitation Contribution : 4.4281 %
|
||
|
||
||T1||/||T2|| : 4.6458
|
||
|
||
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 | 114 | | 0.689176 |
|
||
| 3 7 | 1 1 | 129 | | 0.689176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.047591 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.053827 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.061961 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.053827 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.047591 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.061961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195522
|
||
|
||
Printed all double excitations greater than 0.042086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0100 %
|
||
|
||
Double Excitation Contribution : 4.9900 %
|
||
|
||
||T1||/||T2|| : 4.3635
|
||
|
||
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 | 29 | | 0.956696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.068495 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.068495 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.066266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
Printed all single excitations greater than 0.194946
|
||
|
||
Printed all double excitations greater than 0.044677
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578348 15.737638
|
||
2 0.604350 16.445208
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.604350
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578346 15.737598
|
||
2 0.604349 16.445161
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.193517468285307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0528 %
|
||
|
||
Double Excitation Contribution : 3.9472 %
|
||
|
||
||T1||/||T2|| : 4.9330
|
||
|
||
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 | 114 | | -0.690967 |
|
||
| 3 7 | 1 1 | 129 | | 0.690967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042511 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052751 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.060896 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052751 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042511 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196013
|
||
|
||
Printed all double excitations greater than 0.039735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7171 %
|
||
|
||
Double Excitation Contribution : 4.2829 %
|
||
|
||
||T1||/||T2|| : 4.7274
|
||
|
||
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 | 114 | | 0.689702 |
|
||
| 3 7 | 1 1 | 129 | | 0.689702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.045898 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.052809 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.060274 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052809 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.045898 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.195670
|
||
|
||
Printed all double excitations greater than 0.041390
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578315 15.736753
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.219550996181994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0593 %
|
||
|
||
Double Excitation Contribution : 3.9407 %
|
||
|
||
||T1||/||T2|| : 4.9372
|
||
|
||
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 | 114 | | -0.690991 |
|
||
| 3 7 | 1 1 | 129 | | 0.690991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | 0.042439 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.052697 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.060822 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.052697 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.042439 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.060822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196020
|
||
|
||
Printed all double excitations greater than 0.039702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5500052780 14.9664049366
|
||
2 0.5694633790 15.4958867999
|
||
3 0.9885139069 26.8988317162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.247860759213580
|
||
@@ 5 2 -198.228402658178226
|
||
@@ 5 3 -197.809352130341210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3827 % / 0.7837 %
|
||
|
||
||T1||/||T2|| : 9.2051
|
||
|
||
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 | 114 | | 0.696418 |
|
||
| 3 7 | 1 1 | 129 | | 0.696418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021814 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026652 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021814 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3374 % / 0.9390 %
|
||
|
||
||T1||/||T2|| : 8.7944
|
||
|
||
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 | 114 | | 0.699517 |
|
||
| 3 7 | 1 1 | 129 | | -0.699517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024680 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027122 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024680 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
|
||
Printed all double excitations greater than 0.022596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4846 % / 1.0552 %
|
||
|
||
||T1||/||T2|| : 7.9966
|
||
|
||
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 | 29 | | 0.963152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.029521 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.034371 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.029521 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.034371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024817
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.988514
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550011 14.966561
|
||
2 0.569469 15.496044
|
||
3 0.988520 26.898990
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.809346331508948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3827 % / 0.7837 %
|
||
|
||
||T1||/||T2|| : 9.2051
|
||
|
||
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 | 114 | | 0.696418 |
|
||
| 3 7 | 1 1 | 129 | | 0.696418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.021814 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026652 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.021814 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198830
|
||
|
||
|
||
Printed all double excitations greater than 0.021600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7235 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3374 % / 0.9390 %
|
||
|
||
||T1||/||T2|| : 8.7944
|
||
|
||
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 | 114 | | 0.699517 |
|
||
| 3 7 | 1 1 | 129 | | -0.699517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.024680 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.027122 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.024680 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.027122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
|
||
Printed all double excitations greater than 0.022596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4846 % / 1.0552 %
|
||
|
||
||T1||/||T2|| : 7.9966
|
||
|
||
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 | 29 | | 0.963152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.029521 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.034371 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.029521 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.034371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.024817
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549202 14.944542
|
||
2 0.568728 15.475869
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549199 14.944477
|
||
2 0.568725 15.475803
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.229140721475517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3697 % / 0.7597 %
|
||
|
||
||T1||/||T2|| : 9.3564
|
||
|
||
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 | 114 | | 0.696550 |
|
||
| 3 7 | 1 1 | 129 | | 0.696550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025850 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3264 % / 0.9093 %
|
||
|
||
||T1||/||T2|| : 8.9399
|
||
|
||
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 | 114 | | 0.699665 |
|
||
| 3 7 | 1 1 | 129 | | -0.699665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.023899 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026288 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.023899 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022233
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.549199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.549176 14.943830
|
||
|
||
Converged root to diff. 0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.248690356674643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3693 % / 0.7587 %
|
||
|
||
||T1||/||T2|| : 9.3627
|
||
|
||
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 | 114 | | 0.696555 |
|
||
| 3 7 | 1 1 | 129 | | 0.696555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.025822 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.025822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.198869
|
||
|
||
|
||
Printed all double excitations greater than 0.021241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 1.085938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5102264297 13.8839674137
|
||
2 0.6740017814 18.3405214327
|
||
3 1.0792845791 29.3688273529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.287639607453485
|
||
@@ 6 2 -198.123864255764119
|
||
@@ 6 3 -197.718581458126494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7763 %
|
||
|
||
Double Excitation Contribution : 4.2237 %
|
||
|
||
||T1||/||T2|| : 4.7619
|
||
|
||
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 | 82 | | 0.960124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082547 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064710 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046974 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.045877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195731
|
||
|
||
Printed all double excitations greater than 0.041103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5062 %
|
||
|
||
Double Excitation Contribution : 4.4938 %
|
||
|
||
||T1||/||T2|| : 4.6101
|
||
|
||
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 | 83 | | 0.956910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.086421 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.071056 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044036 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6380 %
|
||
|
||
Double Excitation Contribution : 11.3620 %
|
||
|
||
||T1||/||T2|| : 2.7931
|
||
|
||
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 | 31 | | 0.926755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.183034 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.135592 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.085306 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.073252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.188295
|
||
|
||
Printed all double excitations greater than 0.067415
|
||
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= 1.079285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510215 13.883658
|
||
2 0.673990 18.340206
|
||
3 1.079316 29.369674
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.718550362287431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7787 %
|
||
|
||
Double Excitation Contribution : 4.2213 %
|
||
|
||
||T1||/||T2|| : 4.7633
|
||
|
||
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 | 82 | | 0.960136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082508 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.064670 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.046956 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.045859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195733
|
||
|
||
Printed all double excitations greater than 0.041092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5090 %
|
||
|
||
Double Excitation Contribution : 4.4910 %
|
||
|
||
||T1||/||T2|| : 4.6116
|
||
|
||
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 | 83 | | 0.956923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.086380 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.071017 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.044017 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195457
|
||
|
||
Printed all double excitations greater than 0.042384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6699 %
|
||
|
||
Double Excitation Contribution : 11.3301 %
|
||
|
||
||T1||/||T2|| : 2.7975
|
||
|
||
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 | 31 | | 0.926925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.182579 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.135148 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | 20961 | -0.085263 |
|
||
| 1 1 6 1 | 15 11 1 2 | 96 38 | 20976 | -0.073206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.188329
|
||
|
||
Printed all double excitations greater than 0.067320
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.673990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509560 13.865826
|
||
2 0.673325 18.322114
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.673325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509558 13.865790
|
||
2 0.673324 18.322075
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.124542138852320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9089 %
|
||
|
||
Double Excitation Contribution : 4.0911 %
|
||
|
||
||T1||/||T2|| : 4.8418
|
||
|
||
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 | 82 | | 0.960753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.080064 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.062264 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045881 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195866
|
||
|
||
Printed all double excitations greater than 0.040453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6608 %
|
||
|
||
Double Excitation Contribution : 4.3392 %
|
||
|
||
||T1||/||T2|| : 4.6953
|
||
|
||
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 | 83 | | 0.957633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.083877 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.068488 |
|
||
| 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.042942 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.045804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.195613
|
||
|
||
Printed all double excitations greater than 0.041662
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509353 13.860203
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509353 13.860194
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.288513281806814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9519 %
|
||
|
||
Double Excitation Contribution : 4.0481 %
|
||
|
||
||T1||/||T2|| : 4.8686
|
||
|
||
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 | 82 | | 0.960967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.079266 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.061487 |
|
||
| 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045521 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195910
|
||
|
||
Printed all double excitations greater than 0.040240
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 1.073057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4965230697 13.5110800197
|
||
2 0.6711830378 18.2638195158
|
||
3 1.0668661165 29.0309037959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.301342967456037
|
||
@@ 6 2 -198.126682999430017
|
||
@@ 6 3 -197.730999920721587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3595 % / 0.9384 %
|
||
|
||
||T1||/||T2|| : 8.7207
|
||
|
||
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 | 82 | | 0.977103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037299 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026650 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033121 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3955 % / 1.0562 %
|
||
|
||
||T1||/||T2|| : 8.2392
|
||
|
||
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 | 83 | | 0.975849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041104 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.030687 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.036241 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9057 % / 2.9454 %
|
||
|
||
||T1||/||T2|| : 4.9967
|
||
|
||
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 | 31 | | 0.955731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.092084 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.072213 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.044388 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.054601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.196111
|
||
|
||
|
||
Printed all double excitations greater than 0.039248
|
||
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= 1.066866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496496 13.510337
|
||
2 0.671154 18.263020
|
||
3 1.066892 29.031620
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.730973593098611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3595 % / 0.9384 %
|
||
|
||
||T1||/||T2|| : 8.7207
|
||
|
||
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 | 82 | | 0.977103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037299 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.026649 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033121 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.024478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3955 % / 1.0562 %
|
||
|
||
||T1||/||T2|| : 8.2393
|
||
|
||
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 | 83 | | 0.975849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041104 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.030687 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.036242 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9029 % / 2.9371 %
|
||
|
||
||T1||/||T2|| : 5.0041
|
||
|
||
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 | 31 | | 0.955787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.091860 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.072003 |
|
||
| 2 1 5 1 | 15 11 1 2 | 81 38 | (-) 20961 | 0.044362 |
|
||
| 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.054389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.196122
|
||
|
||
|
||
Printed all double excitations greater than 0.039192
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.671154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495777 13.490783
|
||
2 0.670450 18.243873
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495775 13.490718
|
||
2 0.670447 18.243801
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.127418680476922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3480 % / 0.9086 %
|
||
|
||
||T1||/||T2|| : 8.8647
|
||
|
||
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 | 82 | | 0.977294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.036124 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025529 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031959 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
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 : 18.2438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3807 % / 1.0196 %
|
||
|
||
||T1||/||T2|| : 8.3911
|
||
|
||
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 | 83 | | 0.976069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.039843 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.029452 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.034991 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.024031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198595
|
||
|
||
|
||
Printed all double excitations greater than 0.023667
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.495775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495526 13.483936
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.495526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495525 13.483915
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.302341256698270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3439 % / 0.8980 %
|
||
|
||
||T1||/||T2|| : 8.9176
|
||
|
||
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 | 82 | | 0.977364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035709 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.025138 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031549 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022288
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 1.085938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5102264297 13.8839674137
|
||
2 0.6740017814 18.3405214327
|
||
3 1.0792845791 29.3688273529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.287639607453514
|
||
@@ 7 2 -198.123864255764147
|
||
@@ 7 3 -197.718581458126465
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7763 %
|
||
|
||
Double Excitation Contribution : 4.2237 %
|
||
|
||
||T1||/||T2|| : 4.7619
|
||
|
||
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 | 90 | | 0.960124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046974 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082547 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.045877 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195731
|
||
|
||
Printed all double excitations greater than 0.041103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5062 %
|
||
|
||
Double Excitation Contribution : 4.4938 %
|
||
|
||
||T1||/||T2|| : 4.6101
|
||
|
||
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 | 91 | | 0.956910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.071056 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.086421 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044036 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
Printed all double excitations greater than 0.042397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6380 %
|
||
|
||
Double Excitation Contribution : 11.3620 %
|
||
|
||
||T1||/||T2|| : 2.7931
|
||
|
||
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 | 39 | | 0.926755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.135592 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.183034 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.073252 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.085306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.188295
|
||
|
||
Printed all double excitations greater than 0.067415
|
||
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= 1.079285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.510215 13.883658
|
||
2 0.673990 18.340206
|
||
3 1.079316 29.369674
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.718550362287402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7787 %
|
||
|
||
Double Excitation Contribution : 4.2213 %
|
||
|
||
||T1||/||T2|| : 4.7633
|
||
|
||
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 | 90 | | 0.960136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.046956 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082508 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.045859 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.064670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195733
|
||
|
||
Printed all double excitations greater than 0.041092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5090 %
|
||
|
||
Double Excitation Contribution : 4.4910 %
|
||
|
||
||T1||/||T2|| : 4.6116
|
||
|
||
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 | 91 | | 0.956923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.071017 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.086380 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.044017 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195457
|
||
|
||
Printed all double excitations greater than 0.042384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6699 %
|
||
|
||
Double Excitation Contribution : 11.3301 %
|
||
|
||
||T1||/||T2|| : 2.7975
|
||
|
||
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 | 39 | | 0.926925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.135148 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.182579 |
|
||
| 5 1 3 1 | 19 21 1 2 | 57 48 | 31841 | -0.073206 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | 31856 | -0.085263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.188329
|
||
|
||
Printed all double excitations greater than 0.067320
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.673990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509560 13.865826
|
||
2 0.673325 18.322114
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.673325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509558 13.865790
|
||
2 0.673324 18.322075
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.124542138852320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9089 %
|
||
|
||
Double Excitation Contribution : 4.0911 %
|
||
|
||
||T1||/||T2|| : 4.8418
|
||
|
||
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 | 90 | | 0.960753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045881 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.080064 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044969 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.062264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.195866
|
||
|
||
Printed all double excitations greater than 0.040453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6608 %
|
||
|
||
Double Excitation Contribution : 4.3392 %
|
||
|
||
||T1||/||T2|| : 4.6953
|
||
|
||
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 | 91 | | 0.957633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.068488 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.083877 |
|
||
| 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.042942 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.045804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.195613
|
||
|
||
Printed all double excitations greater than 0.041662
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509353 13.860203
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509353 13.860194
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.288513281806843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9519 %
|
||
|
||
Double Excitation Contribution : 4.0481 %
|
||
|
||
||T1||/||T2|| : 4.8686
|
||
|
||
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 | 90 | | 0.960967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045521 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.079266 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044667 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.061487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195910
|
||
|
||
Printed all double excitations greater than 0.040240
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 1.073057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4965230697 13.5110800197
|
||
2 0.6711830378 18.2638195158
|
||
3 1.0668661165 29.0309037959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.301342967456065
|
||
@@ 7 2 -198.126682999430045
|
||
@@ 7 3 -197.730999920721587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3595 % / 0.9384 %
|
||
|
||
||T1||/||T2|| : 8.7207
|
||
|
||
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 | 90 | | 0.977103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026650 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037299 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024479 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3955 % / 1.0562 %
|
||
|
||
||T1||/||T2|| : 8.2392
|
||
|
||
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 | 91 | | 0.975849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.030687 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.036241 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041104 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1490 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9057 % / 2.9454 %
|
||
|
||
||T1||/||T2|| : 4.9967
|
||
|
||
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 | 39 | | 0.955731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.054601 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.072213 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.092084 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.044388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.196111
|
||
|
||
|
||
Printed all double excitations greater than 0.039248
|
||
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= 1.066866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.496496 13.510337
|
||
2 0.671154 18.263020
|
||
3 1.066892 29.031620
|
||
|
||
Converged root to diff. -0.000026 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.730973593098611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3595 % / 0.9384 %
|
||
|
||
||T1||/||T2|| : 8.7207
|
||
|
||
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 | 90 | | 0.977103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.026649 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037299 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.024478 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5483 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3955 % / 1.0562 %
|
||
|
||
||T1||/||T2|| : 8.2393
|
||
|
||
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 | 91 | | 0.975849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.030687 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.036242 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041104 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9029 % / 2.9371 %
|
||
|
||
||T1||/||T2|| : 5.0041
|
||
|
||
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 | 39 | | 0.955787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | -0.054389 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.072003 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.091860 |
|
||
| 3 1 5 1 | 6 21 1 2 | 72 48 | (-) 31856 | 0.044362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.196122
|
||
|
||
|
||
Printed all double excitations greater than 0.039192
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.671154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495777 13.490783
|
||
2 0.670450 18.243873
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495775 13.490718
|
||
2 0.670447 18.243801
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.127418680476950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3480 % / 0.9086 %
|
||
|
||
||T1||/||T2|| : 8.8647
|
||
|
||
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 | 90 | | 0.977294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025529 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.036124 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023959 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
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 : 18.2438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3807 % / 1.0196 %
|
||
|
||
||T1||/||T2|| : 8.3911
|
||
|
||
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 | 91 | | 0.976069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.029452 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.034991 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.039843 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.024031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198595
|
||
|
||
|
||
Printed all double excitations greater than 0.023667
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.495775
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495526 13.483936
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.495526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.495525 13.483915
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.302341256698298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3439 % / 0.8980 %
|
||
|
||
||T1||/||T2|| : 8.9176
|
||
|
||
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 | 90 | | 0.977364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.025138 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035709 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023774 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022288
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.344195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5797405415 15.7755426167
|
||
2 0.5841020367 15.8942249395
|
||
3 1.1359542873 30.9108885567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.218125495699695
|
||
@@ 8 2 -198.213764000453494
|
||
@@ 8 3 -197.661911749892596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8005 %
|
||
|
||
Double Excitation Contribution : 4.1995 %
|
||
|
||
||T1||/||T2|| : 4.7762
|
||
|
||
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 | 70 | | 0.690051 |
|
||
| 3 6 | 1 1 | 55 | | 0.690051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058446 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.051674 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058446 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.051674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195755
|
||
|
||
Printed all double excitations greater than 0.040985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9436 %
|
||
|
||
Double Excitation Contribution : 4.0564 %
|
||
|
||
||T1||/||T2|| : 4.8633
|
||
|
||
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 | 70 | | -0.690434 |
|
||
| 3 6 | 1 1 | 55 | | 0.690440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058287 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050071 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.058286 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.050070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195902
|
||
|
||
Printed all double excitations greater than 0.040281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.9109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0284 %
|
||
|
||
Double Excitation Contribution : 99.9716 %
|
||
|
||
||T1||/||T2|| : 0.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 71 | | -0.007075 |
|
||
| 2 7 | 3 1 | 72 | | -0.006592 |
|
||
| 3 6 | 2 1 | 56 | | -0.007076 |
|
||
| 3 6 | 3 1 | 57 | | -0.006592 |
|
||
| 6 3 | 1 1 | 32 | | -0.006581 |
|
||
| 7 2 | 1 1 | 17 | | -0.006578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.620646 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.247410 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.620595 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.247401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
Printed all single excitations greater than 0.003368
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
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= 1.135954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579250 15.762205
|
||
2 0.583593 15.880375
|
||
3 1.154036 31.402921
|
||
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= 1.154036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579291 15.763302
|
||
2 0.583635 15.881518
|
||
3 1.152580 31.363306
|
||
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= 1.152580
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579287 15.763192
|
||
2 0.583631 15.881403
|
||
3 1.152698 31.366516
|
||
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= 1.152698
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.579287 15.763201
|
||
2 0.583631 15.881412
|
||
3 1.152689 31.366256
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.645177307785247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8804 %
|
||
|
||
Double Excitation Contribution : 4.1196 %
|
||
|
||
||T1||/||T2|| : 4.8244
|
||
|
||
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 | 70 | | 0.690340 |
|
||
| 3 6 | 1 1 | 55 | | 0.690340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.057367 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050604 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.057367 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.050604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195837
|
||
|
||
Printed all double excitations greater than 0.040593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0223 %
|
||
|
||
Double Excitation Contribution : 3.9777 %
|
||
|
||
||T1||/||T2|| : 4.9133
|
||
|
||
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 | 70 | | -0.690722 |
|
||
| 3 6 | 1 1 | 55 | | 0.690722 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.057210 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048991 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.057210 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.048991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.195982
|
||
|
||
Printed all double excitations greater than 0.039888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0317 %
|
||
|
||
Double Excitation Contribution : 99.9683 %
|
||
|
||
||T1||/||T2|| : 0.0178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 71 | | -0.007331 |
|
||
| 2 7 | 3 1 | 72 | | -0.006826 |
|
||
| 3 6 | 2 1 | 56 | | -0.007331 |
|
||
| 3 6 | 3 1 | 57 | | -0.006826 |
|
||
| 6 3 | 1 1 | 32 | | -0.007177 |
|
||
| 7 2 | 1 1 | 17 | | -0.007176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.618254 |
|
||
| 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.246692 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.618151 |
|
||
| 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.246678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.003559
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578319 15.736853
|
||
2 0.582624 15.853997
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.582624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578317 15.736801
|
||
2 0.582622 15.853942
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.215244364822638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0583 %
|
||
|
||
Double Excitation Contribution : 3.9417 %
|
||
|
||
||T1||/||T2|| : 4.9366
|
||
|
||
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 | 70 | | 0.690987 |
|
||
| 3 6 | 1 1 | 55 | | 0.690987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055004 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048259 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.055004 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196019
|
||
|
||
Printed all double excitations greater than 0.039708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1975 %
|
||
|
||
Double Excitation Contribution : 3.8025 %
|
||
|
||
||T1||/||T2|| : 5.0298
|
||
|
||
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 | 70 | | -0.691357 |
|
||
| 3 6 | 1 1 | 55 | | 0.691357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.054836 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.046636 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.054836 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | 0.046636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.196161
|
||
|
||
Printed all double excitations greater than 0.039000
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.578317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.578309 15.736578
|
||
|
||
Converged root to diff. 0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.219557432096565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0583 %
|
||
|
||
Double Excitation Contribution : 3.9417 %
|
||
|
||
||T1||/||T2|| : 4.9366
|
||
|
||
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 | 70 | | 0.690987 |
|
||
| 3 6 | 1 1 | 55 | | 0.690987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.055004 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.048259 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.055004 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.196019
|
||
|
||
Printed all double excitations greater than 0.039708
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.336682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5703152187 15.5190665371
|
||
2 0.5852535491 15.9255591836
|
||
3 1.0773507645 29.3162055808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.227550818483820
|
||
@@ 8 2 -198.212612488137410
|
||
@@ 8 3 -197.720515272725976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3501 % / 0.9726 %
|
||
|
||
||T1||/||T2|| : 8.6372
|
||
|
||
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 | 70 | | 0.699352 |
|
||
| 3 6 | 1 1 | 55 | | 0.699349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028320 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025314 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028320 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.023002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3764 % / 1.0325 %
|
||
|
||
||T1||/||T2|| : 8.3653
|
||
|
||
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 | 70 | | -0.699931 |
|
||
| 3 6 | 1 1 | 55 | | 0.699936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028570 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.026191 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.028569 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.026192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198586
|
||
|
||
|
||
Printed all double excitations greater than 0.023739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0138 %
|
||
|
||
Double Excitation Contribution (+/-): 63.6263 % / 36.3599 %
|
||
|
||
||T1||/||T2|| : 0.0117
|
||
|
||
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 | 70 | | -0.002752 |
|
||
| 2 7 | 2 1 | 71 | | -0.002608 |
|
||
| 2 7 | 3 1 | 72 | | -0.003169 |
|
||
| 3 6 | 1 1 | 55 | | 0.002753 |
|
||
| 3 6 | 2 1 | 56 | | 0.002599 |
|
||
| 3 6 | 3 1 | 57 | | 0.003166 |
|
||
| 6 3 | 1 1 | 32 | | -0.006477 |
|
||
| 7 2 | 1 1 | 17 | | 0.006477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.761191 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.368249 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.368249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9224
|
||
|
||
|
||
Printed all single excitations greater than 0.002347
|
||
|
||
|
||
Printed all double excitations greater than 0.199986
|
||
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= 1.077351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569656 15.501130
|
||
2 0.584633 15.908668
|
||
3 1.101469 29.972486
|
||
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= 1.101469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569708 15.502536
|
||
2 0.584681 15.909972
|
||
3 1.099435 29.917156
|
||
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= 1.099435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569698 15.502283
|
||
2 0.584671 15.909716
|
||
3 1.099608 29.921858
|
||
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= 1.099608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569699 15.502304
|
||
2 0.584672 15.909737
|
||
3 1.099593 29.921459
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.698272615406324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 0.9488 %
|
||
|
||
||T1||/||T2|| : 8.7478
|
||
|
||
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 | 70 | | 0.699467 |
|
||
| 3 6 | 1 1 | 55 | | 0.699467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.027662 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024656 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.027662 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3665 % / 1.0070 %
|
||
|
||
||T1||/||T2|| : 8.4737
|
||
|
||
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 | 70 | | -0.700060 |
|
||
| 3 6 | 1 1 | 55 | | 0.700060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.027890 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025516 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.027890 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.025516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
|
||
Printed all single excitations greater than 0.198622
|
||
|
||
|
||
Printed all double excitations greater than 0.023440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0185 %
|
||
|
||
Double Excitation Contribution (+/-): 55.7288 % / 44.2527 %
|
||
|
||
||T1||/||T2|| : 0.0136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 2 1 | 71 | | -0.003429 |
|
||
| 2 7 | 3 1 | 72 | | -0.004257 |
|
||
| 3 6 | 2 1 | 56 | | 0.003429 |
|
||
| 3 6 | 3 1 | 57 | | 0.004257 |
|
||
| 6 3 | 1 1 | 32 | | -0.007353 |
|
||
| 7 2 | 1 1 | 17 | | 0.007353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.707801 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.405002 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.405001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9106
|
||
|
||
|
||
Printed all single excitations greater than 0.002721
|
||
|
||
|
||
Printed all double excitations greater than 0.199981
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.584672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568749 15.476457
|
||
2 0.583780 15.885474
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568746 15.476377
|
||
2 0.583777 15.885393
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.214088567390689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3268 % / 0.9103 %
|
||
|
||
||T1||/||T2|| : 8.9352
|
||
|
||
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 | 70 | | 0.699661 |
|
||
| 3 6 | 1 1 | 55 | | 0.699661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026619 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023619 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026619 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8854 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3507 % / 0.9659 %
|
||
|
||
||T1||/||T2|| : 8.6576
|
||
|
||
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 | 70 | | -0.700268 |
|
||
| 3 6 | 1 1 | 55 | | 0.700268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026815 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024450 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.026815 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.024450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198679
|
||
|
||
|
||
Printed all double excitations greater than 0.022949
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568732 15.475972
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.229134502713293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3264 % / 0.9093 %
|
||
|
||
||T1||/||T2|| : 8.9400
|
||
|
||
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 | 70 | | 0.699666 |
|
||
| 3 6 | 1 1 | 55 | | 0.699666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.026597 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.023597 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.026597 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.023597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022233
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.2536794596
|
||
Total MP2 energy: -198.7814873071
|
||
Total CC2 energy: -198.7836550239
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7682743 | 20.90581 | 168616.724 | 97.25 |
|
||
| ^1Ag | 2 | 0.8352774 | 22.72905 | 183322.198 | 96.42 |
|
||
| ^1Ag | 3 | 1.0463924 | 28.47378 | 229656.576 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7324488 | 19.93095 | 160753.931 | 99.10 |
|
||
| ^3Ag | 2 | 0.7538760 | 20.51401 | 165456.664 | 98.97 |
|
||
| ^3Ag | 3 | 0.9928997 | 27.01818 | 217916.299 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5020980 | 13.66278 | 110197.764 | 96.35 |
|
||
| ^1B3u | 2 | 0.9318230 | 25.35619 | 204511.499 | 97.69 |
|
||
| ^1B3u | 3 | 1.0748002 | 29.24680 | 235891.376 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4847930 | 13.19189 | 106399.770 | 98.77 |
|
||
| ^3B3u | 2 | 0.8766761 | 23.85557 | 192408.161 | 99.27 |
|
||
| ^3B3u | 3 | 1.0440603 | 28.41033 | 229144.741 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5020980 | 13.66278 | 110197.764 | 96.35 |
|
||
| ^1B2u | 2 | 0.9318230 | 25.35619 | 204511.499 | 97.69 |
|
||
| ^1B2u | 3 | 1.0748002 | 29.24680 | 235891.376 | 95.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4847930 | 13.19189 | 106399.770 | 98.77 |
|
||
| ^3B2u | 2 | 0.8766761 | 23.85557 | 192408.161 | 99.27 |
|
||
| ^3B2u | 3 | 1.0440603 | 28.41033 | 229144.741 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7677868 | 20.89254 | 168509.730 | 96.90 |
|
||
| ^1B1g | 2 | 0.7682741 | 20.90580 | 168616.669 | 96.70 |
|
||
| ^1B1g | 3 | 1.1394542 | 31.00613 | 250081.293 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7538770 | 20.51404 | 165456.873 | 98.97 |
|
||
| ^3B1g | 2 | 0.7681845 | 20.90336 | 168597.005 | 98.88 |
|
||
| ^3B1g | 3 | 1.1317094 | 30.79538 | 248381.502 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5710870 | 15.54007 | 125339.100 | 96.82 |
|
||
| ^1B1u | 2 | 0.5942225 | 16.16962 | 130416.763 | 96.48 |
|
||
| ^1B1u | 3 | 0.9989758 | 27.18351 | 219249.844 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5423106 | 14.75702 | 119023.416 | 99.02 |
|
||
| ^3B1u | 2 | 0.5612678 | 15.27287 | 123184.046 | 98.93 |
|
||
| ^3B1u | 3 | 0.9794838 | 26.65311 | 214971.850 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5032338 | 13.69369 | 110447.060 | 96.79 |
|
||
| ^1B2g | 2 | 0.6649140 | 18.09323 | 145931.756 | 96.51 |
|
||
| ^1B2g | 3 | 1.0734371 | 29.20971 | 235592.215 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4891166 | 13.30954 | 107348.678 | 98.94 |
|
||
| ^3B2g | 2 | 0.6621110 | 18.01696 | 145316.570 | 98.80 |
|
||
| ^3B2g | 3 | 1.0618495 | 28.89439 | 233049.018 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5032338 | 13.69369 | 110447.060 | 96.79 |
|
||
| ^1B3g | 2 | 0.6649140 | 18.09323 | 145931.756 | 96.51 |
|
||
| ^1B3g | 3 | 1.0734371 | 29.20971 | 235592.215 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4891166 | 13.30954 | 107348.678 | 98.94 |
|
||
| ^3B3g | 2 | 0.6621110 | 18.01696 | 145316.570 | 98.80 |
|
||
| ^3B3g | 3 | 1.0618495 | 28.89439 | 233049.018 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5710865 | 15.54005 | 125338.996 | 96.82 |
|
||
| ^1Au | 2 | 0.5750016 | 15.64659 | 126198.269 | 96.91 |
|
||
| ^1Au | 3 | 1.3377257 | 36.40137 | 293596.849 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5612673 | 15.27286 | 123183.932 | 98.93 |
|
||
| ^3Au | 2 | 0.5761608 | 15.67813 | 126452.688 | 98.87 |
|
||
| ^3Au | 3 | 1.3304526 | 36.20346 | 292000.581 | 98.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.0153806922
|
||
2 ^1Ag -197.9483776248
|
||
3 ^1Ag -197.7372626606
|
||
1 ^3Ag -198.0512062141
|
||
2 ^3Ag -198.0297789855
|
||
3 ^3Ag -197.7907553008
|
||
1 ^1B3u -198.2815570646
|
||
2 ^1B3u -197.8518320608
|
||
3 ^1B3u -197.7088548197
|
||
1 ^3B3u -198.2988619974
|
||
2 ^3B3u -197.9069789288
|
||
3 ^3B3u -197.7395947539
|
||
1 ^1B2u -198.2815570646
|
||
2 ^1B2u -197.8518320608
|
||
3 ^1B2u -197.7088548197
|
||
1 ^3B2u -198.2988619974
|
||
2 ^3B2u -197.9069789288
|
||
3 ^3B2u -197.7395947539
|
||
1 ^1B1g -198.0158681950
|
||
2 ^1B1g -198.0153809454
|
||
3 ^1B1g -197.6442008038
|
||
1 ^3B1g -198.0297780359
|
||
2 ^3B1g -198.0154705381
|
||
3 ^3B1g -197.6519456200
|
||
1 ^1B1u -198.2125680573
|
||
2 ^1B1u -198.1894325243
|
||
3 ^1B1u -197.7846792218
|
||
1 ^3B1u -198.2413444325
|
||
2 ^3B1u -198.2223872070
|
||
3 ^3B1u -197.8041711959
|
||
1 ^1B2g -198.2804211868
|
||
2 ^1B2g -198.1187410136
|
||
3 ^1B2g -197.7102178985
|
||
1 ^3B2g -198.2945384556
|
||
2 ^3B2g -198.1215440063
|
||
3 ^3B2g -197.7218055565
|
||
1 ^1B3g -198.2804211868
|
||
2 ^1B3g -198.1187410136
|
||
3 ^1B3g -197.7102178985
|
||
1 ^3B3g -198.2945384556
|
||
2 ^3B3g -198.1215440063
|
||
3 ^3B3g -197.7218055565
|
||
1 ^1Au -198.2125685324
|
||
2 ^1Au -198.2086533967
|
||
3 ^1Au -197.4459293385
|
||
1 ^3Au -198.2223877281
|
||
2 ^3Au -198.2074941785
|
||
3 ^3Au -197.4532024711
|
||
|
||
|
||
Total SCF energy: -198.2536794596
|
||
Total RSTAR energy: -198.7836550239
|
||
Total CCSD energy: -198.7852514521
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7731029 | 21.03720 | 169676.481 | 97.24 |
|
||
| ^1Ag | 2 | 0.8487425 | 23.09546 | 186277.444 | 96.81 |
|
||
| ^1Ag | 3 | 1.0533094 | 28.66201 | 231174.697 | 96.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7359950 | 20.02744 | 161532.231 | 99.19 |
|
||
| ^3Ag | 2 | 0.7585676 | 20.64167 | 166486.333 | 99.07 |
|
||
| ^3Ag | 3 | 0.9967351 | 27.12254 | 218758.067 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5121327 | 13.93584 | 112400.142 | 96.67 |
|
||
| ^1B3u | 2 | 0.9319808 | 25.36049 | 204546.135 | 97.41 |
|
||
| ^1B3u | 3 | 1.0794467 | 29.37324 | 236911.155 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4937114 | 13.43457 | 108357.134 | 98.95 |
|
||
| ^3B3u | 2 | 0.8747518 | 23.80321 | 191985.830 | 99.20 |
|
||
| ^3B3u | 3 | 1.0467998 | 28.48487 | 229746.000 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5121327 | 13.93584 | 112400.142 | 96.67 |
|
||
| ^1B2u | 2 | 0.9319808 | 25.36049 | 204546.135 | 97.41 |
|
||
| ^1B2u | 3 | 1.0794467 | 29.37324 | 236911.155 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4937114 | 13.43457 | 108357.134 | 98.95 |
|
||
| ^3B2u | 2 | 0.8747518 | 23.80321 | 191985.830 | 99.20 |
|
||
| ^3B2u | 3 | 1.0467998 | 28.48487 | 229746.000 | 98.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7730362 | 21.03539 | 169661.834 | 96.98 |
|
||
| ^1B1g | 2 | 0.7731021 | 21.03718 | 169676.289 | 96.71 |
|
||
| ^1B1g | 3 | 1.1458782 | 31.18093 | 251491.194 | 94.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7585706 | 20.64176 | 166487.005 | 99.07 |
|
||
| ^3B1g | 2 | 0.7730086 | 21.03463 | 169655.776 | 98.98 |
|
||
| ^3B1g | 3 | 1.1390407 | 30.99487 | 249990.527 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5765112 | 15.68767 | 126529.577 | 96.88 |
|
||
| ^1B1u | 2 | 0.6028650 | 16.40479 | 132313.569 | 96.68 |
|
||
| ^1B1u | 3 | 1.0089845 | 27.45586 | 221446.497 | 96.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5462881 | 14.86526 | 119896.389 | 99.12 |
|
||
| ^3B1u | 2 | 0.5664355 | 15.41349 | 124318.216 | 99.04 |
|
||
| ^3B1u | 3 | 0.9871494 | 26.86170 | 216654.252 | 98.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5083628 | 13.83326 | 111572.742 | 96.79 |
|
||
| ^1B2g | 2 | 0.6718624 | 18.28231 | 147456.762 | 96.66 |
|
||
| ^1B2g | 3 | 1.0859381 | 29.54988 | 238335.854 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4937848 | 13.43657 | 108373.242 | 99.02 |
|
||
| ^3B2g | 2 | 0.6683876 | 18.18775 | 146694.117 | 98.94 |
|
||
| ^3B2g | 3 | 1.0730570 | 29.19937 | 235508.790 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5083628 | 13.83326 | 111572.742 | 96.79 |
|
||
| ^1B3g | 2 | 0.6718624 | 18.28231 | 147456.762 | 96.66 |
|
||
| ^1B3g | 3 | 1.0859381 | 29.54988 | 238335.854 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4937848 | 13.43657 | 108373.242 | 99.02 |
|
||
| ^3B3g | 2 | 0.6683876 | 18.18775 | 146694.117 | 98.94 |
|
||
| ^3B3g | 3 | 1.0730570 | 29.19937 | 235508.790 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5765113 | 15.68767 | 126529.603 | 96.88 |
|
||
| ^1Au | 2 | 0.5807147 | 15.80205 | 127452.135 | 97.01 |
|
||
| ^1Au | 3 | 1.3441954 | 36.57742 | 295016.797 | 94.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5664336 | 15.41344 | 124317.805 | 99.04 |
|
||
| ^3Au | 2 | 0.5817588 | 15.83046 | 127681.287 | 98.98 |
|
||
| ^3Au | 3 | 1.3366820 | 36.37297 | 293367.777 | 98.34 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.0121485148
|
||
2 ^1Ag -197.9365089605
|
||
3 ^1Ag -197.7319420212
|
||
1 ^3Ag -198.0492564465
|
||
2 ^3Ag -198.0266838960
|
||
3 ^3Ag -197.7885163484
|
||
1 ^1B3u -198.2731187171
|
||
2 ^1B3u -197.8532706777
|
||
3 ^1B3u -197.7058047948
|
||
1 ^3B3u -198.2915400189
|
||
2 ^3B3u -197.9104996399
|
||
3 ^3B3u -197.7384516441
|
||
1 ^1B2u -198.2731187171
|
||
2 ^1B2u -197.8532706777
|
||
3 ^1B2u -197.7058047948
|
||
1 ^3B2u -198.2915400189
|
||
2 ^3B2u -197.9104996399
|
||
3 ^3B2u -197.7384516441
|
||
1 ^1B1g -198.0122152513
|
||
2 ^1B1g -198.0121493856
|
||
3 ^1B1g -197.6393732468
|
||
1 ^3B1g -198.0266808341
|
||
2 ^3B1g -198.0122428509
|
||
3 ^3B1g -197.6462107896
|
||
1 ^1B1u -198.2087402755
|
||
2 ^1B1u -198.1823864676
|
||
3 ^1B1u -197.7762669609
|
||
1 ^3B1u -198.2389633027
|
||
2 ^3B1u -198.2188159759
|
||
3 ^3B1u -197.7981020391
|
||
1 ^1B2g -198.2768886316
|
||
2 ^1B2g -198.1133890038
|
||
3 ^1B2g -197.6993133869
|
||
1 ^3B2g -198.2914666261
|
||
2 ^3B2g -198.1168638683
|
||
3 ^3B2g -197.7121944391
|
||
1 ^1B3g -198.2768886316
|
||
2 ^1B3g -198.1133890038
|
||
3 ^1B3g -197.6993133869
|
||
1 ^3B3g -198.2914666261
|
||
2 ^3B3g -198.1168638683
|
||
3 ^3B3g -197.7121944391
|
||
1 ^1Au -198.2087401576
|
||
2 ^1Au -198.2045367891
|
||
3 ^1Au -197.4410560077
|
||
1 ^3Au -198.2188178509
|
||
2 ^3Au -198.2034926986
|
||
3 ^3Au -197.4485694959
|
||
|
||
|
||
Total SCF energy: -198.2536794596
|
||
Total RSTAR energy: -198.7852514521
|
||
Total CC3 energy: -198.7978660372
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7746972 | 21.08058 | 170026.382 | 96.58 |
|
||
| ^1Ag | 2 | 0.8493347 | 23.11157 | 186407.415 | 95.71 |
|
||
| ^1Ag | 3 | 1.0520886 | 28.62879 | 230906.754 | 94.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7391495 | 20.11328 | 162224.555 | 98.99 |
|
||
| ^3Ag | 2 | 0.7609193 | 20.70567 | 167002.479 | 98.82 |
|
||
| ^3Ag | 3 | 0.9977343 | 27.14973 | 218977.360 | 98.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5134739 | 13.97234 | 112694.500 | 95.66 |
|
||
| ^1B3u | 2 | 0.9317000 | 25.35285 | 204484.504 | 96.87 |
|
||
| ^1B3u | 3 | 1.0754985 | 29.26580 | 236044.641 | 91.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4957138 | 13.48906 | 108796.603 | 98.62 |
|
||
| ^3B3u | 2 | 0.8745957 | 23.79896 | 191951.564 | 99.03 |
|
||
| ^3B3u | 3 | 1.0436196 | 28.39833 | 229048.021 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5134739 | 13.97234 | 112694.500 | 95.66 |
|
||
| ^1B2u | 2 | 0.9317000 | 25.35285 | 204484.504 | 96.87 |
|
||
| ^1B2u | 3 | 1.0754985 | 29.26580 | 236044.641 | 91.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4957138 | 13.48906 | 108796.603 | 98.62 |
|
||
| ^3B2u | 2 | 0.8745957 | 23.79896 | 191951.564 | 99.03 |
|
||
| ^3B2u | 3 | 1.0436196 | 28.39833 | 229048.021 | 97.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7746981 | 21.08061 | 170026.568 | 95.84 |
|
||
| ^1B1g | 2 | 0.7749714 | 21.08804 | 170086.552 | 96.16 |
|
||
| ^1B1g | 3 | 1.1264228 | 30.65152 | 247221.230 | 28.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7609235 | 20.70578 | 167003.409 | 98.82 |
|
||
| ^3B1g | 2 | 0.7750427 | 21.08999 | 170102.218 | 98.70 |
|
||
| ^3B1g | 3 | 1.0880760 | 29.60805 | 238805.068 | 2.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5783150 | 15.73675 | 126925.479 | 96.06 |
|
||
| ^1B1u | 2 | 0.6043486 | 16.44516 | 132639.178 | 95.72 |
|
||
| ^1B1u | 3 | 1.0095947 | 27.47247 | 221580.418 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5491757 | 14.94383 | 120530.129 | 98.87 |
|
||
| ^3B1u | 2 | 0.5687253 | 15.47580 | 124820.778 | 98.76 |
|
||
| ^3B1u | 3 | 0.9885197 | 26.89899 | 216954.996 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5093528 | 13.86019 | 111790.007 | 95.95 |
|
||
| ^1B2g | 2 | 0.6733239 | 18.32208 | 147777.513 | 95.66 |
|
||
| ^1B2g | 3 | 1.0793157 | 29.36967 | 236882.408 | 88.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4955248 | 13.48392 | 108755.118 | 98.76 |
|
||
| ^3B2g | 2 | 0.6704474 | 18.24380 | 147146.185 | 98.60 |
|
||
| ^3B2g | 3 | 1.0668924 | 29.03162 | 234155.824 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5093528 | 13.86019 | 111790.007 | 95.95 |
|
||
| ^1B3g | 2 | 0.6733239 | 18.32208 | 147777.513 | 95.66 |
|
||
| ^1B3g | 3 | 1.0793157 | 29.36967 | 236882.408 | 88.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4955248 | 13.48392 | 108755.118 | 98.76 |
|
||
| ^3B3g | 2 | 0.6704474 | 18.24380 | 147146.185 | 98.60 |
|
||
| ^3B3g | 3 | 1.0668924 | 29.03162 | 234155.824 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5783086 | 15.73658 | 126924.067 | 96.06 |
|
||
| ^1Au | 2 | 0.5826217 | 15.85394 | 127870.676 | 96.20 |
|
||
| ^1Au | 3 | 1.1526887 | 31.36626 | 252985.932 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5687315 | 15.47597 | 124822.143 | 98.76 |
|
||
| ^3Au | 2 | 0.5837775 | 15.88539 | 128124.344 | 98.68 |
|
||
| ^3Au | 3 | 1.0995934 | 29.92146 | 241332.859 | 0.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.0231688324
|
||
2 ^1Ag -197.9485313540
|
||
3 ^1Ag -197.7457774454
|
||
1 ^3Ag -198.0587165698
|
||
2 ^3Ag -198.0369467480
|
||
3 ^3Ag -197.8001317613
|
||
1 ^1B3u -198.2843921086
|
||
2 ^1B3u -197.8661660762
|
||
3 ^1B3u -197.7223675085
|
||
1 ^3B3u -198.3021522362
|
||
2 ^3B3u -197.9232703491
|
||
3 ^3B3u -197.7542464542
|
||
1 ^1B2u -198.2843921086
|
||
2 ^1B2u -197.8661660762
|
||
3 ^1B2u -197.7223675085
|
||
1 ^3B2u -198.3021522362
|
||
2 ^3B2u -197.9232703491
|
||
3 ^3B2u -197.7542464542
|
||
1 ^1B1g -198.0231679825
|
||
2 ^1B1g -198.0228946775
|
||
3 ^1B1g -197.6714432212
|
||
1 ^3B1g -198.0369425106
|
||
2 ^3B1g -198.0228232967
|
||
3 ^3B1g -197.7097900772
|
||
1 ^1B1u -198.2195509962
|
||
2 ^1B1u -198.1935174683
|
||
3 ^1B1u -197.7882713592
|
||
1 ^3B1u -198.2486903567
|
||
2 ^3B1u -198.2291407215
|
||
3 ^3B1u -197.8093463315
|
||
1 ^1B2g -198.2885132818
|
||
2 ^1B2g -198.1245421389
|
||
3 ^1B2g -197.7185503623
|
||
1 ^3B2g -198.3023412567
|
||
2 ^3B2g -198.1274186805
|
||
3 ^3B2g -197.7309735931
|
||
1 ^1B3g -198.2885132818
|
||
2 ^1B3g -198.1245421389
|
||
3 ^1B3g -197.7185503623
|
||
1 ^3B3g -198.3023412567
|
||
2 ^3B3g -198.1274186805
|
||
3 ^3B3g -197.7309735931
|
||
1 ^1Au -198.2195574321
|
||
2 ^1Au -198.2152443648
|
||
3 ^1Au -197.6451773078
|
||
1 ^3Au -198.2291345027
|
||
2 ^3Au -198.2140885674
|
||
3 ^3Au -197.6982726154
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 88195.275 22183.576
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 15:28:28 2020
|
||
Host name : nazare034.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 24 hours 29 minutes 59 seconds
|
||
Total wall time used in DALTON: 6 hours 9 minutes 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 15:28:28 2020
|
||
Host name : nazare034.cluster
|