18439 lines
869 KiB
Plaintext
18439 lines
869 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)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 23 20:25:35 2020
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Host name : nazare091.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/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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||
|
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Who compiled | blondel-a
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||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
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Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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||
3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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||
Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVQZ
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||
N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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||
N 0.0000000 0.0000000000 0.000
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||
N 0.00000000 0.0000000000 1.400
|
||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
7 : 0.00000000 0.00000000 0.70000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
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@ Full point group is: D(oo,h)
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||
@ Represented as: D2h
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||
|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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||
|
||
|
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* The point group was generated by:
|
||
|
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.7000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.842835 0.000000 1.000000 0.000000
|
||
IC 3.842835 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 131512.03 MHz ( 4.386769 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 35.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N 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 2.52 seconds
|
||
Total CPU time used in HERMIT: 2.66 seconds
|
||
Total wall time used in HERMIT: 0.74 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.872666 -1.439216 -0.347950
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.730317
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.739831 -0.777219 -0.100718
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.287083
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.287083
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:35 2020
|
||
Host name : nazare091.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 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 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.22 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -107.301220122 5.55D+00 -1.07D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.973155
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.085543779 1.52D+00 -7.84D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.933166
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.146808744 2.08D-01 -6.13D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950392
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.150202426 5.18D-02 -3.39D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950289
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.150453881 5.36D-03 -2.51D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950505
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.150457041 6.20D-04 -3.16D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950513
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.150457080 7.71D-05 -3.88D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950514
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.150457080 1.12D-05 -6.70D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.950514
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.150457080 9.17D-07 -9.32D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.150457080499 9.17D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.59238279 -1.66717404 -0.66097795 0.30094545 0.38895816
|
||
0.78281555 1.07139085 1.21750973 1.70650876 2.54403887
|
||
2.60565201 3.04851891 3.17548039 3.53446839 5.14995713
|
||
6.60130363 6.72306051 7.37457729 7.83058578 8.73214067
|
||
9.14398724 9.86568831 9.97232398
|
||
|
||
2 B3u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818
|
||
2.75063360 3.07443062 4.11597930 7.02898673 7.12014924
|
||
8.64466055 8.65016739 8.92712919 11.35085213 14.32937894
|
||
26.45283847
|
||
|
||
3 B2u -0.83818174 0.31570892 1.13902999 1.25718301 2.45658818
|
||
2.75063360 3.07443062 4.11597930 7.02898673 7.12014924
|
||
8.64466055 8.65016739 8.92712919 11.35085213 14.32937894
|
||
26.45283847
|
||
|
||
4 B1g 0.78281555 2.54403887 3.17548039 6.72306051 7.37457729
|
||
8.73214067 9.97232398 10.25749429
|
||
|
||
5 B1u -15.52765545 -0.64364482 0.27728479 0.62124789 0.99645010
|
||
1.17811143 1.45516829 2.11334791 2.70737855 2.89232693
|
||
3.61782556 3.83447377 4.43750201 4.47544210 6.46244725
|
||
7.56527786 7.80444473 7.86838386 8.27928338 9.94239414
|
||
9.97666514 13.12454785
|
||
|
||
6 B2g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805
|
||
3.14084282 3.67945060 5.73055823 8.34482177 8.48829950
|
||
8.90113472 10.03681791 10.73507805 14.87032946 18.98127422
|
||
28.61907431
|
||
|
||
7 B3g 0.30533356 0.65878286 1.39470570 2.04461549 3.12039805
|
||
3.14084282 3.67945060 5.73055823 8.34482177 8.48829950
|
||
8.90113472 10.03681791 10.73507805 14.87032946 18.98127422
|
||
28.61907431
|
||
|
||
8 Au 1.17811143 2.89232693 4.43750201 7.80444473 7.86838386
|
||
9.97666514 13.35690874 14.91786836
|
||
|
||
E(LUMO) : 0.27728479 au (symmetry 5)
|
||
- E(HOMO) : -0.64364482 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.92092961 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.565 0.291
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.150457080499
|
||
@ Nuclear repulsion: 35.000000000000
|
||
@ Electronic energy: -143.150457080499
|
||
|
||
@ Final gradient norm: 0.000000916627
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:36 2020
|
||
Host name : nazare091.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 N :s 0.7070 -0.0197 0.0015 -0.0917 0.0160 -0.0000 0.1068
|
||
2 N :s 0.0196 0.8191 0.1239 -0.1523 -0.0253 -0.0000 0.7334
|
||
3 N :s 0.0028 -0.0257 -0.0130 0.7505 -0.7645 -0.0000 -2.4403
|
||
4 N :s -0.0056 -0.2260 0.1306 -0.0710 -0.5597 0.0000 -0.8492
|
||
5 N :s -0.0057 -0.1991 0.2425 -2.9931 0.9676 0.0000 2.5337
|
||
6 N :pz -0.0209 -0.6087 0.8174 0.2292 0.1552 0.0000 -0.2403
|
||
7 N :pz 0.0046 0.0342 -0.0215 -0.1582 -0.1925 -0.0000 0.2355
|
||
8 N :pz 0.0101 0.2544 -0.1994 0.7026 0.5206 -0.0000 -1.5466
|
||
9 N :pz 0.0051 0.1395 -0.1032 -0.3499 -2.6356 -0.0000 -2.4889
|
||
10 N :dxx -0.0013 -0.0030 0.0041 0.0307 -0.0096 -0.0837 -0.0521
|
||
11 N :dyy -0.0013 -0.0030 0.0041 0.0307 -0.0096 0.0837 -0.0521
|
||
12 N :dzz 0.0026 0.0144 -0.0143 0.0230 -0.0010 0.0000 0.0082
|
||
13 N :dxx 0.0001 -0.0041 0.0020 0.0567 -0.0319 0.3686 -0.1235
|
||
14 N :dyy 0.0001 -0.0041 0.0020 0.0567 -0.0319 -0.3686 -0.1235
|
||
15 N :dzz -0.0096 -0.0120 0.0198 0.0884 -0.0718 -0.0000 -0.1491
|
||
16 N :dxx -0.0002 -0.0013 -0.0082 0.5399 -0.3802 -0.3079 -1.1816
|
||
17 N :dyy -0.0002 -0.0013 -0.0082 0.5399 -0.3802 0.3079 -1.1816
|
||
18 N :dzz -0.0004 0.0008 -0.0114 0.6921 0.2577 0.0000 0.8991
|
||
19 N :fxxz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 0.0025 -0.0035
|
||
20 N :fyyz 0.0005 0.0005 -0.0027 -0.0090 -0.0102 -0.0025 -0.0035
|
||
21 N :fzzz -0.0001 -0.0021 0.0011 -0.0087 -0.0074 0.0000 -0.0110
|
||
22 N :fxxz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 0.0004 0.0905
|
||
23 N :fyyz -0.0000 -0.0070 0.0048 -0.0894 -0.0862 -0.0004 0.0905
|
||
24 N :fzzz 0.0005 -0.0069 0.0046 -0.1033 -0.1771 0.0000 -0.1706
|
||
25 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 -0.0353 -0.0219
|
||
26 N :g500 -0.0003 -0.0000 0.0002 0.0183 -0.0132 0.0000 -0.0438
|
||
27 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 -0.0390 -0.0142
|
||
28 N :g500 -0.0001 -0.0000 0.0001 0.0092 -0.0066 0.0353 -0.0219
|
||
29 N :g500 0.0006 0.0021 -0.0022 0.0146 -0.0021 0.0390 -0.0142
|
||
30 N :g500 0.0008 0.0025 -0.0033 0.0071 0.0075 0.0000 0.0200
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1874 -0.0824 -0.0000 0.1333 0.3447 0.0000
|
||
2 N :s 1.0885 -0.2900 -0.0000 0.1671 0.8057 0.0000
|
||
3 N :s -0.9520 1.9550 0.0000 -5.1777 -2.7672 -0.0000
|
||
4 N :s 4.0772 8.7303 -0.0000 7.0130 6.6837 0.0000
|
||
5 N :s 2.4612 -0.8276 -0.0000 2.0728 2.1344 0.0000
|
||
6 N :pz 0.5116 -0.2652 -0.0000 0.2787 -0.3439 0.0000
|
||
7 N :pz -0.4281 -6.1290 0.0000 -2.7521 0.4323 0.0000
|
||
8 N :pz 2.0010 25.7908 0.0000 9.4780 -2.1982 -0.0000
|
||
9 N :pz 1.0998 1.3477 0.0000 -1.6007 0.6852 0.0000
|
||
10 N :dxx -0.0517 0.0202 0.1743 -0.0751 -0.1323 -0.0824
|
||
11 N :dyy -0.0517 0.0202 -0.1743 -0.0751 -0.1323 0.0824
|
||
12 N :dzz -0.0602 0.0686 -0.0000 -0.0165 -0.1189 0.0000
|
||
13 N :dxx -0.1199 -0.0821 -1.1559 -0.3324 -0.2903 0.6452
|
||
14 N :dyy -0.1199 -0.0821 1.1559 -0.3324 -0.2903 -0.6452
|
||
15 N :dzz -0.2300 -0.6721 0.0000 -0.7673 -0.4367 -0.0000
|
||
16 N :dxx -0.6537 0.7693 0.2565 -1.1195 -0.9068 -0.1142
|
||
17 N :dyy -0.6537 0.7693 -0.2565 -1.1195 -0.9068 0.1142
|
||
18 N :dzz -2.3812 -4.4569 -0.0000 -0.6861 -1.6947 -0.0000
|
||
19 N :fxxz 0.0079 -0.0837 -0.0081 -0.0695 0.0473 -0.0403
|
||
20 N :fyyz 0.0079 -0.0837 0.0081 -0.0695 0.0473 0.0403
|
||
21 N :fzzz 0.0280 0.0241 -0.0000 -0.0214 0.0653 0.0000
|
||
22 N :fxxz -0.0859 -2.3364 0.1301 -1.0935 0.3882 0.3732
|
||
23 N :fyyz -0.0859 -2.3364 -0.1301 -1.0935 0.3882 -0.3732
|
||
24 N :fzzz 0.1096 -1.7662 0.0000 -1.4596 0.7182 0.0000
|
||
25 N :g500 -0.0155 0.0056 0.0882 -0.0456 -0.0389 -0.0338
|
||
26 N :g500 -0.0310 0.0111 0.0000 -0.0912 -0.0777 0.0000
|
||
27 N :g500 -0.0300 0.0420 0.0974 -0.0159 -0.0756 -0.0467
|
||
28 N :g500 -0.0155 0.0056 -0.0882 -0.0456 -0.0389 0.0338
|
||
29 N :g500 -0.0300 0.0420 -0.0974 -0.0159 -0.0756 0.0467
|
||
30 N :g500 -0.0339 -0.0377 -0.0000 0.0196 -0.0609 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.7501 -0.2361 0.2084 0.6406 -0.0000 0.0631 -0.5958
|
||
2 N :px -0.0200 0.6274 0.6836 1.8654 0.0000 0.0409 2.0879
|
||
3 N :px -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119
|
||
4 N :px -0.1205 1.0260 0.5289 0.5838 0.0000 0.3025 0.6905
|
||
5 N :dxz -0.0192 0.0028 -0.1585 0.0654 -0.0000 -0.2445 0.0452
|
||
6 N :dxz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097
|
||
7 N :dxz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603
|
||
8 N :fxxx -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695
|
||
9 N :fxyy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695
|
||
10 N :fxzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762
|
||
11 N :fxxx 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624
|
||
12 N :fxyy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624
|
||
13 N :fxzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414
|
||
14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150
|
||
15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150
|
||
16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.3271 -0.9914 0.0000 1.7756
|
||
2 N :px 1.2709 0.6371 -0.0000 0.6443
|
||
3 N :px -0.1684 4.3775 -0.0000 -3.0502
|
||
4 N :px -0.1299 -0.0340 -0.0000 -0.3355
|
||
5 N :dxz 0.0672 1.2885 0.0000 -0.1426
|
||
6 N :dxz -0.1081 -6.3730 -0.0000 -1.0928
|
||
7 N :dxz 0.8983 0.9595 0.0000 0.5123
|
||
8 N :fxxx -0.0037 -0.0131 -0.0348 -0.1449
|
||
9 N :fxyy -0.0037 -0.0131 0.1045 -0.1449
|
||
10 N :fxzz 0.0338 -0.0469 -0.0000 0.2693
|
||
11 N :fxxx 0.2286 -0.4749 0.0353 0.4623
|
||
12 N :fxyy 0.2286 -0.4749 -0.1060 0.4623
|
||
13 N :fxzz -1.0910 -1.0223 0.0000 -0.2659
|
||
14 N :g500 0.0334 0.5103 0.1152 0.0887
|
||
15 N :g500 0.0334 0.5103 -0.3456 0.0887
|
||
16 N :g500 0.1276 0.9770 0.0000 0.2963
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.7501 -0.2361 0.2084 0.6406 0.0000 0.0631 -0.5958
|
||
2 N :py -0.0200 0.6274 0.6836 1.8654 -0.0000 0.0409 2.0879
|
||
3 N :py -0.1214 -2.7318 -4.0011 -7.1726 -0.0000 -3.0606 -8.1119
|
||
4 N :py -0.1205 1.0260 0.5289 0.5838 -0.0000 0.3025 0.6905
|
||
5 N :dyz -0.0192 0.0028 -0.1585 0.0654 0.0000 -0.2445 0.0452
|
||
6 N :dyz -0.0253 0.0299 0.7827 -0.5394 0.0000 2.2327 -0.3097
|
||
7 N :dyz -0.0213 -0.0020 -1.2230 0.6731 -0.0000 -1.3589 0.4603
|
||
8 N :fxxy -0.0005 0.0182 0.0203 0.0441 -0.0422 0.0205 0.0695
|
||
9 N :fyyy -0.0005 0.0182 0.0203 0.0441 0.0141 0.0205 0.0695
|
||
10 N :fyzz 0.0052 0.0146 0.0176 0.0484 0.0000 0.0049 0.0762
|
||
11 N :fxxy 0.0010 0.3000 0.3533 0.8537 0.3726 0.2113 1.2624
|
||
12 N :fyyy 0.0010 0.3000 0.3533 0.8537 -0.1242 0.2113 1.2624
|
||
13 N :fyzz 0.0053 0.2997 0.5723 0.7278 0.0000 1.0523 0.8414
|
||
14 N :g500 -0.0006 -0.0013 -0.0631 0.0379 0.0072 -0.1306 0.0150
|
||
15 N :g500 -0.0006 -0.0013 -0.0631 0.0379 -0.0024 -0.1306 0.0150
|
||
16 N :g500 -0.0020 0.0014 -0.0976 0.0673 -0.0000 -0.2512 0.0567
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.3271 -0.9914 -0.0000 1.7756
|
||
2 N :py 1.2709 0.6371 0.0000 0.6443
|
||
3 N :py -0.1684 4.3775 -0.0000 -3.0502
|
||
4 N :py -0.1299 -0.0340 0.0000 -0.3355
|
||
5 N :dyz 0.0672 1.2885 -0.0000 -0.1426
|
||
6 N :dyz -0.1081 -6.3730 0.0000 -1.0928
|
||
7 N :dyz 0.8983 0.9595 -0.0000 0.5123
|
||
8 N :fxxy -0.0037 -0.0131 0.1045 -0.1449
|
||
9 N :fyyy -0.0037 -0.0131 -0.0348 -0.1449
|
||
10 N :fyzz 0.0338 -0.0469 -0.0000 0.2693
|
||
11 N :fxxy 0.2286 -0.4749 -0.1060 0.4623
|
||
12 N :fyyy 0.2286 -0.4749 0.0353 0.4623
|
||
13 N :fyzz -1.0910 -1.0223 0.0000 -0.2659
|
||
14 N :g500 0.0334 0.5103 -0.3456 0.0887
|
||
15 N :g500 0.0334 0.5103 0.1152 0.0887
|
||
16 N :g500 0.1276 0.9770 -0.0000 0.2963
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1673 -0.3486 -0.1648 -0.0000 1.7186 0.9301 1.8470
|
||
2 N :dxy -0.7371 2.3117 1.2904 0.0000 -7.3859 -4.1544 -6.4315
|
||
3 N :dxy 0.6158 -0.5131 -0.2284 0.0000 0.5736 0.2912 0.4067
|
||
4 N :fxyz -0.0049 0.0163 -0.0805 -0.0000 -0.2783 0.7418 -0.0483
|
||
5 N :fxyz -0.0009 -0.2602 0.7465 0.0000 0.0437 -0.5349 0.1494
|
||
6 N :g500 0.0705 -0.1764 -0.0675 -0.1828 0.7162 0.3625 0.7630
|
||
7 N :g500 0.0705 -0.1764 -0.0675 0.1828 0.7162 0.3625 0.7630
|
||
8 N :g500 0.0779 -0.1947 -0.0933 -0.0000 0.9811 0.7246 0.2072
|
||
|
||
Orbital 8
|
||
1 N :dxy -1.7277
|
||
2 N :dxy 11.6049
|
||
3 N :dxy -0.5711
|
||
4 N :fxyz -0.0200
|
||
6 N :g500 -1.3169
|
||
7 N :g500 -1.3169
|
||
8 N :g500 -1.2664
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7108 -0.0032 0.0399 0.0899 -0.0530 -0.0000 -0.1594
|
||
2 N :s 0.0128 0.5581 0.3584 0.2290 0.1087 0.0000 -0.8056
|
||
3 N :s 0.0009 0.0076 0.9432 -2.9459 -3.3492 0.0000 5.1072
|
||
4 N :s 0.0049 -0.0263 15.4381 -25.1842 -47.4172 0.0000 30.7304
|
||
5 N :s -0.0067 -0.0914 22.5271 64.0406 -12.9506 -0.0000 -57.5534
|
||
6 N :pz -0.0121 0.3931 0.1570 -0.1623 0.0990 0.0000 -0.2855
|
||
7 N :pz 0.0100 -0.0148 0.1780 -2.2371 -1.1075 0.0000 4.2354
|
||
8 N :pz -0.0108 0.0067 -11.7811 19.5395 35.9372 -0.0000 -31.9809
|
||
9 N :pz 0.0032 0.0306 -6.7528 -12.6211 4.7102 0.0000 10.3531
|
||
10 N :dxx -0.0012 0.0016 -0.0124 -0.0231 0.0268 -0.0560 0.0440
|
||
11 N :dyy -0.0012 0.0016 -0.0124 -0.0231 0.0268 0.0560 0.0440
|
||
12 N :dzz 0.0005 0.0008 -0.0260 -0.0770 0.0331 0.0000 0.1280
|
||
13 N :dxx -0.0002 0.0016 -0.0497 -0.2570 0.0532 0.1684 0.5005
|
||
14 N :dyy -0.0002 0.0016 -0.0497 -0.2570 0.0532 -0.1684 0.5005
|
||
15 N :dzz -0.0064 0.0102 0.7267 -0.2896 -1.9278 -0.0000 0.3140
|
||
16 N :dxx 0.0009 0.0120 0.0842 -3.4952 -1.3129 -0.9192 5.3855
|
||
17 N :dyy 0.0009 0.0120 0.0842 -3.4952 -1.3129 0.9192 5.3855
|
||
18 N :dzz 0.0017 0.0016 1.6024 -4.7600 -5.6800 0.0000 6.3768
|
||
19 N :fxxz -0.0000 0.0009 0.0201 -0.0075 -0.0503 0.0045 0.0110
|
||
20 N :fyyz -0.0000 0.0009 0.0201 -0.0075 -0.0503 -0.0045 0.0110
|
||
21 N :fzzz -0.0000 -0.0003 -0.0107 -0.0427 0.0138 0.0000 0.0851
|
||
22 N :fxxz 0.0019 0.0006 0.5136 -1.3337 -1.6948 0.2154 2.3869
|
||
23 N :fyyz 0.0019 0.0006 0.5136 -1.3337 -1.6948 -0.2154 2.3869
|
||
24 N :fzzz 0.0019 -0.0003 0.3873 -1.2334 -1.3426 0.0000 2.2529
|
||
25 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 -0.0217 -0.0039
|
||
26 N :g500 -0.0003 0.0007 -0.0072 0.0041 0.0198 0.0000 -0.0078
|
||
27 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 -0.0496 0.1702
|
||
28 N :g500 -0.0002 0.0004 -0.0036 0.0021 0.0099 0.0217 -0.0039
|
||
29 N :g500 0.0003 -0.0004 -0.0242 -0.0896 0.0296 0.0496 0.1702
|
||
30 N :g500 0.0005 -0.0005 -0.0183 -0.0622 0.0240 0.0000 0.1163
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1917 -0.1751 -0.0000 -0.0408 -0.3454
|
||
2 N :s 1.2551 -0.5929 -0.0000 -0.2123 -0.6640
|
||
3 N :s 2.9500 10.4266 -0.0000 6.9059 2.6964
|
||
4 N :s 66.3529 54.2668 -0.0000 -22.0971 -54.8043
|
||
5 N :s 25.5201 -39.3515 0.0000 5.9570 -36.4716
|
||
6 N :pz -0.0060 1.0093 -0.0000 0.0443 -0.5790
|
||
7 N :pz 0.3339 8.4512 -0.0000 -2.0313 4.8479
|
||
8 N :pz -47.5724 -69.5035 0.0000 7.5720 20.6780
|
||
9 N :pz -6.4613 5.5584 -0.0000 -1.1541 7.4253
|
||
10 N :dxx -0.0498 0.0269 0.0676 0.0181 0.1578
|
||
11 N :dyy -0.0498 0.0269 -0.0676 0.0181 0.1578
|
||
12 N :dzz -0.1406 0.2256 -0.0000 0.0055 0.3047
|
||
13 N :dxx -0.2782 0.7965 -0.2099 0.0431 1.1726
|
||
14 N :dyy -0.2782 0.7965 0.2099 0.0431 1.1726
|
||
15 N :dzz 2.9934 1.5926 0.0000 1.5822 -3.8974
|
||
16 N :dxx -0.0031 6.6983 0.9311 -0.3927 3.1898
|
||
17 N :dyy -0.0031 6.6983 -0.9311 -0.3927 3.1898
|
||
18 N :dzz 5.4993 10.3042 -0.0000 -0.4245 -0.5948
|
||
19 N :fxxz 0.0785 0.0443 -0.0276 0.0480 -0.1013
|
||
20 N :fyyz 0.0785 0.0443 0.0276 0.0480 -0.1013
|
||
21 N :fzzz -0.0576 0.1446 -0.0000 -0.0305 0.2008
|
||
22 N :fxxz 1.9045 5.2929 -0.8507 1.0844 0.4072
|
||
23 N :fyyz 1.9045 5.2929 0.8507 1.0844 0.4072
|
||
24 N :fzzz 1.4159 4.8372 -0.0000 -0.4824 0.8483
|
||
25 N :g500 -0.0166 -0.0203 0.0337 0.0249 0.0261
|
||
26 N :g500 -0.0332 -0.0406 -0.0000 0.0498 0.0523
|
||
27 N :g500 -0.1197 0.2735 0.1274 -0.1267 0.3741
|
||
28 N :g500 -0.0166 -0.0203 -0.0337 0.0249 0.0261
|
||
29 N :g500 -0.1197 0.2735 -0.1274 -0.1267 0.3741
|
||
30 N :g500 -0.0922 0.1910 -0.0000 -0.0121 0.2708
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889
|
||
2 N :px 0.2732 0.5808 0.4709 -4.5546 2.3722 -0.0000 4.5178
|
||
3 N :px -0.2745 -0.5075 -13.6623 34.0821 -0.1297 0.0000 -31.8346
|
||
4 N :px 2.2723 3.0403 -2.8934 0.3564 2.1581 0.0000 0.1584
|
||
5 N :dxz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254
|
||
6 N :dxz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019
|
||
7 N :dxz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 -0.0000 4.9497
|
||
8 N :fxxx 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279
|
||
9 N :fxyy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279
|
||
10 N :fxzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071
|
||
11 N :fxxx 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583
|
||
12 N :fxyy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583
|
||
13 N :fxzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 -0.0000 1.7078
|
||
14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336
|
||
15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336
|
||
16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -1.2043 -1.4108 -0.0000
|
||
2 N :px -4.0478 -3.5118 -0.0000
|
||
3 N :px 3.7706 -0.4569 0.0000
|
||
4 N :px -1.1229 -0.2153 0.0000
|
||
5 N :dxz 0.2626 -0.7491 0.0000
|
||
6 N :dxz 2.8154 8.8321 -0.0000
|
||
7 N :dxz 1.9516 1.2969 -0.0000
|
||
8 N :fxxx -0.0749 0.0537 0.0823
|
||
9 N :fxyy -0.0749 0.0537 -0.2469
|
||
10 N :fxzz -0.2247 -0.7076 0.0000
|
||
11 N :fxxx -1.0171 -0.3263 -0.1594
|
||
12 N :fxyy -1.0171 -0.3263 0.4781
|
||
13 N :fxzz -2.2549 -1.4193 -0.0000
|
||
14 N :g500 0.1018 -0.8326 0.1896
|
||
15 N :g500 0.1018 -0.8326 -0.5689
|
||
16 N :g500 0.2108 -0.1233 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.3224 -0.6048 -0.6134 -0.6427 -0.5465 -0.0000 -0.5889
|
||
2 N :py 0.2732 0.5808 0.4709 -4.5546 2.3722 0.0000 4.5178
|
||
3 N :py -0.2745 -0.5075 -13.6623 34.0821 -0.1297 -0.0000 -31.8346
|
||
4 N :py 2.2723 3.0403 -2.8934 0.3564 2.1581 -0.0000 0.1584
|
||
5 N :dyz -0.0034 -0.0385 -0.0156 0.1475 -0.1090 0.0000 -0.0254
|
||
6 N :dyz -0.0138 -0.0650 1.4457 -3.1992 -0.4776 -0.0000 1.9019
|
||
7 N :dyz -0.4820 -1.3290 5.6064 -6.2697 -2.8137 0.0000 4.9497
|
||
8 N :fxxy 0.0074 0.0141 0.0169 -0.1191 0.0570 -0.0494 0.1279
|
||
9 N :fyyy 0.0074 0.0141 0.0169 -0.1191 0.0570 0.0165 0.1279
|
||
10 N :fyzz 0.0090 0.0212 -0.0871 0.1161 0.1047 0.0000 0.0071
|
||
11 N :fxxy 0.1011 0.2014 0.5620 -2.5441 0.6527 0.6779 2.9583
|
||
12 N :fyyy 0.1011 0.2014 0.5620 -2.5441 0.6527 -0.2260 2.9583
|
||
13 N :fyzz 0.1593 0.3524 -0.1703 -1.5546 1.7227 0.0000 1.7078
|
||
14 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 -0.0439 -0.0336
|
||
15 N :g500 -0.0038 -0.0135 -0.0261 0.1215 -0.0558 0.0146 -0.0336
|
||
16 N :g500 -0.0081 -0.0228 0.0364 0.0187 -0.1116 0.0000 0.0361
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -1.2043 -1.4108 -0.0000
|
||
2 N :py -4.0478 -3.5118 -0.0000
|
||
3 N :py 3.7706 -0.4569 0.0000
|
||
4 N :py -1.1229 -0.2153 0.0000
|
||
5 N :dyz 0.2626 -0.7491 -0.0000
|
||
6 N :dyz 2.8154 8.8321 0.0000
|
||
7 N :dyz 1.9516 1.2969 -0.0000
|
||
8 N :fxxy -0.0749 0.0537 -0.2469
|
||
9 N :fyyy -0.0749 0.0537 0.0823
|
||
10 N :fyzz -0.2247 -0.7076 -0.0000
|
||
11 N :fxxy -1.0171 -0.3263 0.4781
|
||
12 N :fyyy -1.0171 -0.3263 -0.1594
|
||
13 N :fyzz -2.2549 -1.4193 -0.0000
|
||
14 N :g500 0.1018 -0.8326 -0.5689
|
||
15 N :g500 0.1018 -0.8326 0.1896
|
||
16 N :g500 0.2108 -0.1233 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1121 -0.1351 0.0626 0.0000 -0.4253 0.2201 0.3561
|
||
2 N :dxy -0.3367 0.4198 1.4595 -0.0000 -0.1958 2.2144 -4.8218
|
||
3 N :dxy 1.8385 -1.8622 0.9328 -0.0000 -1.1222 -0.3569 -0.3989
|
||
4 N :fxyz -0.0089 0.0551 -0.0640 0.0000 0.1413 0.1574 1.7792
|
||
5 N :fxyz -0.4308 1.7014 -1.9040 0.0000 1.7188 0.7284 1.4661
|
||
6 N :g500 0.0434 -0.0675 0.0509 0.2352 -0.0622 -0.3814 0.3655
|
||
7 N :g500 0.0434 -0.0675 0.0509 -0.2352 -0.0622 -0.3814 0.3655
|
||
8 N :g500 0.0992 -0.2549 0.2090 -0.0000 -0.9656 -0.5731 -0.6661
|
||
|
||
Orbital 8
|
||
1 N :dxy -4.5026
|
||
2 N :dxy 22.6378
|
||
3 N :dxy -0.8140
|
||
4 N :fxyz 0.0613
|
||
5 N :fxyz -1.5381
|
||
6 N :g500 -2.2678
|
||
7 N :g500 -2.2678
|
||
8 N :g500 -1.9905
|
||
|
||
Total CPU time used in SIRIUS : 0.62 seconds
|
||
Total wall time used in SIRIUS : 0.30 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:25:36 2020
|
||
Host name : nazare091.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 -15.5924
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5277
|
||
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 : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.4899414990874504
|
||
Iter. 1: Coupled cluster CC2 energy : -108.4899077314927496
|
||
Iter. 2: Coupled cluster CC2 energy : -108.4912655341837819
|
||
Iter. 3: Coupled cluster CC2 energy : -108.4913805860031459
|
||
Iter. 4: Coupled cluster CC2 energy : -108.4913545364111940
|
||
Iter. 5: Coupled cluster CC2 energy : -108.4913537776213701
|
||
Iter. 6: Coupled cluster CC2 energy : -108.4913545469442795
|
||
Iter. 7: Coupled cluster CC2 energy : -108.4913545314934282
|
||
Iter. 8: Coupled cluster CC2 energy : -108.4913545108091313
|
||
Iter. 9: Coupled cluster CC2 energy : -108.4913545120038947
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.491354512004
|
||
Final 2-norm of the CC vector function: 1.79114707D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
|
||
Total MP2 energy: -108.4899414991
|
||
|
||
Total CC2 energy: -108.4913545120
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6368340497 17.3291360055
|
||
2 0.6461737579 17.5832823926
|
||
3 0.7267332240 19.7754169754
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.854520462263750
|
||
@@ 1 2 -107.845180754106011
|
||
@@ 1 3 -107.764621288041965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7773 %
|
||
|
||
Double Excitation Contribution : 4.2227 %
|
||
|
||
||T1||/||T2|| : 4.7625
|
||
|
||
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 | | 0.776806 |
|
||
| 1 1 | 2 2 | 29 | | -0.246667 |
|
||
| 5 5 | 1 1 | 85 | | -0.534518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.047627 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.047840 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.051445 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.047840 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.051445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.195732
|
||
|
||
Printed all double excitations greater than 0.041098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5656 %
|
||
|
||
Double Excitation Contribution : 3.4344 %
|
||
|
||
||T1||/||T2|| : 5.3026
|
||
|
||
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 | | 0.602374 |
|
||
| 5 5 | 1 1 | 85 | | 0.755975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.037517 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.076752 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.041982 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.050753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.196536
|
||
|
||
Printed all double excitations greater than 0.037064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5449 %
|
||
|
||
Double Excitation Contribution : 4.4551 %
|
||
|
||
||T1||/||T2|| : 4.6310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.928246 |
|
||
| 5 5 | 1 1 | 85 | | -0.221967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.071967 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.045208 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.049753 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.053990 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.049753 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.053990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.195494
|
||
|
||
Printed all double excitations greater than 0.042214
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 85
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5704579364 15.5229500817
|
||
2 0.6318962128 17.1947706278
|
||
3 0.7154753337 19.4690741972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.920896575653401
|
||
@@ 1 2 -107.859458299187636
|
||
@@ 1 3 -107.775879178335671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2397 % / 0.4948 %
|
||
|
||
||T1||/||T2|| : 11.6252
|
||
|
||
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 | | 0.783826 |
|
||
| 5 5 | 1 1 | 85 | | 0.580228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.004095 |
|
||
| 1 1 1 1 | 1 1 2 1 | 28 1 | (-) 379 | -0.004032 |
|
||
| 1 1 1 1 | 4 1 2 1 | 31 1 | (-) 466 | 0.003568 |
|
||
| 1 1 1 1 | 5 1 2 1 | 32 1 | (+) 497 | -0.003663 |
|
||
| 1 1 1 1 | 1 2 2 1 | 28 2 | (-) 380 | 0.003918 |
|
||
| 1 1 1 1 | 1 4 2 1 | 28 4 | (-) 382 | -0.005879 |
|
||
| 1 1 1 1 | 5 1 2 2 | 32 28 | (-) 524 | 0.013097 |
|
||
| 1 1 1 1 | 6 1 2 2 | 33 28 | (-) 556 | -0.004595 |
|
||
| 1 1 1 1 | 9 1 2 2 | 36 28 | (-) 658 | -0.003912 |
|
||
| 2 1 2 1 | 1 1 1 1 | 55 1 | (+) 1486 | 0.003866 |
|
||
| 2 1 2 1 | 1 1 1 1 | 55 1 | (-) 1486 | 0.004286 |
|
||
| 2 1 2 1 | 3 1 1 1 | 57 1 | (-) 1597 | -0.003793 |
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (+) 1513 | -0.013728 |
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | -0.012283 |
|
||
| 2 1 2 1 | 2 1 1 2 | 56 28 | (+) 1568 | 0.005454 |
|
||
| 2 1 2 1 | 3 1 1 2 | 57 28 | (+) 1624 | 0.008956 |
|
||
| 2 1 2 1 | 3 1 1 2 | 57 28 | (-) 1624 | 0.009305 |
|
||
| 2 1 2 1 | 6 1 1 2 | 60 28 | (+) 1798 | -0.003845 |
|
||
| 2 1 2 1 | 6 1 1 2 | 60 28 | (-) 1798 | -0.004042 |
|
||
| 2 1 2 1 | 1 2 1 2 | 55 29 | (+) 1514 | -0.003846 |
|
||
| 2 1 2 1 | 1 3 1 2 | 55 30 | (+) 1515 | 0.003956 |
|
||
| 3 1 3 1 | 1 1 1 1 | 70 1 | (+) 2416 | 0.003866 |
|
||
| 3 1 3 1 | 1 1 1 1 | 70 1 | (-) 2416 | 0.004286 |
|
||
| 3 1 3 1 | 3 1 1 1 | 72 1 | (-) 2557 | -0.003793 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (+) 2443 | -0.013728 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | -0.012283 |
|
||
| 3 1 3 1 | 2 1 1 2 | 71 28 | (+) 2513 | 0.005454 |
|
||
| 3 1 3 1 | 3 1 1 2 | 72 28 | (+) 2584 | 0.008956 |
|
||
| 3 1 3 1 | 3 1 1 2 | 72 28 | (-) 2584 | 0.009305 |
|
||
| 3 1 3 1 | 6 1 1 2 | 75 28 | (+) 2803 | -0.003845 |
|
||
| 3 1 3 1 | 6 1 1 2 | 75 28 | (-) 2803 | -0.004042 |
|
||
| 3 1 3 1 | 1 2 1 2 | 70 29 | (+) 2444 | -0.003846 |
|
||
| 3 1 3 1 | 1 3 1 2 | 70 30 | (+) 2445 | -0.003956 |
|
||
| 5 1 5 1 | 1 1 1 1 | 85 1 | (+) 3571 | -0.003858 |
|
||
| 5 1 5 1 | 3 1 1 1 | 87 1 | (+) 3742 | -0.004360 |
|
||
| 5 1 5 1 | 6 1 1 1 | 90 1 | (+) 4006 | -0.004465 |
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.012598 |
|
||
| 5 1 5 1 | 2 1 1 2 | 86 28 | (+) 3683 | -0.003658 |
|
||
| 5 1 5 1 | 2 1 1 2 | 86 28 | (-) 3683 | -0.007986 |
|
||
| 5 1 5 1 | 3 1 1 2 | 87 28 | (+) 3769 | 0.005799 |
|
||
| 5 1 5 1 | 3 1 1 2 | 87 28 | (-) 3769 | 0.008702 |
|
||
| 5 1 5 1 | 5 1 1 2 | 89 28 | (-) 3944 | -0.008493 |
|
||
| 5 1 5 1 | 6 1 1 2 | 90 28 | (+) 4033 | 0.004336 |
|
||
| 5 1 5 1 | 7 1 1 2 | 91 28 | (-) 4123 | 0.005290 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (+) 3599 | 0.004989 |
|
||
| 5 1 5 1 | 1 4 1 2 | 85 31 | (+) 3601 | -0.003995 |
|
||
| 5 1 5 1 | 1 5 1 2 | 85 32 | (-) 3602 | -0.010042 |
|
||
| 5 2 5 2 | 1 1 1 1 | 85 55 | (+) 3625 | -0.009483 |
|
||
| 5 2 5 2 | 1 1 1 1 | 85 55 | (-) 3625 | 0.007716 |
|
||
| 5 2 5 2 | 1 2 1 1 | 85 56 | (+) 3626 | 0.003606 |
|
||
| 5 2 5 2 | 1 3 1 1 | 85 57 | (+) 3627 | 0.004409 |
|
||
| 5 2 5 2 | 1 3 1 1 | 85 57 | (-) 3627 | -0.005238 |
|
||
| 5 3 5 3 | 1 1 1 1 | 85 70 | (+) 3640 | -0.009483 |
|
||
| 5 3 5 3 | 1 1 1 1 | 85 70 | (-) 3640 | 0.007716 |
|
||
| 5 3 5 3 | 1 2 1 1 | 85 71 | (+) 3641 | 0.003606 |
|
||
| 5 3 5 3 | 1 3 1 1 | 85 72 | (+) 3642 | 0.004409 |
|
||
| 5 3 5 3 | 1 3 1 1 | 85 72 | (-) 3642 | -0.005238 |
|
||
| 5 5 5 5 | 2 1 1 1 | 86 85 | (-) 3740 | -0.006236 |
|
||
| 5 5 5 5 | 3 1 1 1 | 87 85 | (-) 3826 | 0.007678 |
|
||
| 5 5 5 5 | 5 1 1 1 | 89 85 | (-) 4001 | -0.005939 |
|
||
| 5 5 5 5 | 7 1 1 1 | 91 85 | (-) 4180 | 0.003896 |
|
||
| 1 2 2 1 | 3 1 1 2 | 33 16 | (-) 6872 | -0.004220 |
|
||
| 4 2 3 1 | 1 1 1 2 | 58 16 | (+) 7997 | 0.003956 |
|
||
| 4 2 3 1 | 1 1 1 2 | 58 16 | (-) 7997 | 0.004220 |
|
||
| 6 2 5 1 | 1 1 1 2 | 66 16 | (+) 8489 | 0.005825 |
|
||
| 6 2 5 1 | 1 1 1 2 | 66 16 | (-) 8489 | 0.005375 |
|
||
| 6 2 5 1 | 2 1 1 2 | 67 16 | (-) 8555 | -0.004729 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.008558 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (-) 8504 | 0.007283 |
|
||
| 6 1 5 2 | 2 1 1 1 | 67 31 | (+) 8570 | 0.010531 |
|
||
| 6 1 5 2 | 2 1 1 1 | 67 31 | (-) 8570 | -0.006246 |
|
||
| 6 1 5 2 | 3 1 1 1 | 68 31 | (+) 8637 | 0.005113 |
|
||
| 6 1 5 2 | 4 1 1 1 | 69 31 | (+) 8705 | 0.003528 |
|
||
| 4 3 2 1 | 1 1 1 2 | 31 16 | (+) 10130 | 0.003956 |
|
||
| 4 3 2 1 | 1 1 1 2 | 31 16 | (-) 10130 | 0.004220 |
|
||
| 1 3 3 1 | 3 1 1 2 | 41 16 | (-) 10485 | 0.004220 |
|
||
| 7 3 5 1 | 1 1 1 2 | 66 16 | (+) 11810 | 0.005825 |
|
||
| 7 3 5 1 | 1 1 1 2 | 66 16 | (-) 11810 | 0.005375 |
|
||
| 7 3 5 1 | 2 1 1 2 | 67 16 | (-) 11876 | -0.004729 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.008558 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (-) 11833 | 0.007283 |
|
||
| 7 1 5 3 | 2 1 1 1 | 67 39 | (+) 11899 | 0.010531 |
|
||
| 7 1 5 3 | 2 1 1 1 | 67 39 | (-) 11899 | -0.006246 |
|
||
| 7 1 5 3 | 3 1 1 1 | 68 39 | (+) 11966 | 0.005113 |
|
||
| 7 1 5 3 | 4 1 1 1 | 69 39 | (+) 12034 | 0.003528 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 14919 | -0.004056 |
|
||
| 5 5 1 1 | 5 1 2 2 | 33 29 | (-) 15012 | -0.005808 |
|
||
| 5 5 1 1 | 7 1 2 2 | 35 29 | (-) 15079 | 0.004675 |
|
||
| 6 5 2 1 | 2 1 1 1 | 58 1 | (-) 16109 | -0.004242 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.003958 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.007746 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | (+) 16137 | -0.006303 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | (-) 16137 | -0.010088 |
|
||
| 6 5 2 1 | 3 1 1 2 | 59 29 | (+) 16195 | -0.003536 |
|
||
| 6 5 2 1 | 3 1 1 2 | 59 29 | (-) 16195 | -0.004048 |
|
||
| 7 5 3 1 | 2 1 1 1 | 74 1 | (-) 17157 | -0.004242 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.003958 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.007746 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | (+) 17185 | -0.006303 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | (-) 17185 | -0.010088 |
|
||
| 7 5 3 1 | 3 1 1 2 | 75 29 | (+) 17259 | -0.003536 |
|
||
| 7 5 3 1 | 3 1 1 2 | 75 29 | (-) 17259 | -0.004048 |
|
||
| 1 5 5 1 | 4 1 1 2 | 92 29 | (-) 18670 | 0.003852 |
|
||
| 1 5 5 1 | 5 1 1 2 | 93 29 | (-) 18762 | 0.005413 |
|
||
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.006181 |
|
||
| 1 5 5 1 | 1 5 1 2 | 89 33 | (-) 18404 | 0.009325 |
|
||
| 1 5 5 1 | 1 7 1 2 | 89 35 | (-) 18406 | -0.007168 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.013869 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.016763 |
|
||
| 1 6 5 2 | 1 3 1 1 | 89 59 | (-) 18430 | 0.006252 |
|
||
| 1 6 5 2 | 1 4 1 1 | 89 60 | (-) 18431 | 0.004162 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.013869 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.016763 |
|
||
| 1 7 5 3 | 1 3 1 1 | 89 75 | (-) 18446 | 0.006252 |
|
||
| 1 7 5 3 | 1 4 1 1 | 89 76 | (-) 18447 | 0.004162 |
|
||
| 1 1 5 5 | 4 1 1 1 | 92 89 | (-) 18730 | 0.007074 |
|
||
| 1 1 5 5 | 5 1 1 1 | 93 89 | (-) 18822 | 0.007248 |
|
||
| 1 1 5 5 | 8 1 1 1 | 96 89 | (-) 19104 | -0.004659 |
|
||
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.004811 |
|
||
| 5 6 2 1 | 1 2 1 2 | 33 18 | (-) 21671 | 0.004822 |
|
||
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.004811 |
|
||
| 5 7 3 1 | 1 2 1 2 | 41 18 | (-) 25449 | 0.004822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.003428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4278 % / 1.0478 %
|
||
|
||
||T1||/||T2|| : 8.1712
|
||
|
||
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 | | -0.563801 |
|
||
| 1 1 | 2 2 | 29 | | 0.354350 |
|
||
| 5 5 | 1 1 | 85 | | 0.726426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.034578 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.025030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198519
|
||
|
||
|
||
Printed all double excitations greater than 0.024295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4503 % / 1.0860 %
|
||
|
||
||T1||/||T2|| : 8.0059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.914728 |
|
||
| 5 5 | 1 1 | 85 | | -0.312354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.025733 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.026939 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.026741 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.026741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024789
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6095668230 16.5871570231
|
||
2 0.6346155172 17.2687666650
|
||
3 0.8163939443 22.2152092844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.881787688974953
|
||
@@ 2 2 -107.856738994771362
|
||
@@ 2 3 -107.674960567726671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3440 %
|
||
|
||
Double Excitation Contribution : 3.6560 %
|
||
|
||
||T1||/||T2|| : 5.1334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.952291 |
|
||
| 6 5 | 2 1 | 67 | | -0.198729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043360 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046456 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.052323 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047195 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.060334 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.055031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196310
|
||
|
||
Printed all double excitations greater than 0.038242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0054 %
|
||
|
||
Double Excitation Contribution : 3.9946 %
|
||
|
||
||T1||/||T2|| : 4.9024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.968118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.076095 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.043091 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.047525 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.052930 |
|
||
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045083 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.047329 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.052787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195965
|
||
|
||
Printed all double excitations greater than 0.039973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7345 %
|
||
|
||
Double Excitation Contribution : 3.2655 %
|
||
|
||
||T1||/||T2|| : 5.4427
|
||
|
||
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 | | 0.965511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.060740 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.048603 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.042671 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.052521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.196707
|
||
|
||
Printed all double excitations greater than 0.036142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5257807825 14.3072228817
|
||
2 0.6247431335 17.0001254389
|
||
3 0.8064537316 21.9447223382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.965573729546605
|
||
@@ 2 2 -107.866611378477955
|
||
@@ 2 3 -107.684900780401222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2036 % / 0.6077 %
|
||
|
||
||T1||/||T2|| : 11.0575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.918039 |
|
||
| 6 5 | 2 1 | 67 | | -0.360817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.020434 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023406 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019148 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.021280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3462 % / 0.8939 %
|
||
|
||
||T1||/||T2|| : 8.9240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.975883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.025366 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.023613 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026351 |
|
||
| 6 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | -0.022602 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.023657 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198756
|
||
|
||
|
||
Printed all double excitations greater than 0.022272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3451 % / 0.7674 %
|
||
|
||
||T1||/||T2|| : 9.4281
|
||
|
||
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 | | 0.959030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.025057 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.023872 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.022973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021095
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6095668230 16.5871570231
|
||
2 0.6346155172 17.2687666650
|
||
3 0.8163939443 22.2152092844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.881787688974939
|
||
@@ 3 2 -107.856738994771192
|
||
@@ 3 3 -107.674960567726700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3440 %
|
||
|
||
Double Excitation Contribution : 3.6560 %
|
||
|
||
||T1||/||T2|| : 5.1334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.952291 |
|
||
| 7 5 | 2 1 | 67 | | -0.198729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043360 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.060334 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.055031 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047195 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046456 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.052323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196310
|
||
|
||
Printed all double excitations greater than 0.038242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0054 %
|
||
|
||
Double Excitation Contribution : 3.9946 %
|
||
|
||
||T1||/||T2|| : 4.9024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.968118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.076095 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.043091 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.047329 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.052787 |
|
||
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045083 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.047525 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.052930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195965
|
||
|
||
Printed all double excitations greater than 0.039973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7345 %
|
||
|
||
Double Excitation Contribution : 3.2655 %
|
||
|
||
||T1||/||T2|| : 5.4427
|
||
|
||
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 | | 0.965511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.048603 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.060740 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.042671 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.052521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.196707
|
||
|
||
Printed all double excitations greater than 0.036142
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5257807825 14.3072228817
|
||
2 0.6247431335 17.0001254389
|
||
3 0.8064537316 21.9447223382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.965573729546591
|
||
@@ 3 2 -107.866611378477799
|
||
@@ 3 3 -107.684900780401250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1888 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2036 % / 0.6077 %
|
||
|
||
||T1||/||T2|| : 11.0575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.918039 |
|
||
| 7 5 | 2 1 | 67 | | -0.360817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.021280 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.019148 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.020434 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3462 % / 0.8939 %
|
||
|
||
||T1||/||T2|| : 8.9240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.975883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.025366 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.023657 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026115 |
|
||
| 7 1 1 5 | 8 8 2 1 | 24 96 | (-) 21355 | -0.022602 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.023613 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198756
|
||
|
||
|
||
Printed all double excitations greater than 0.022272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3451 % / 0.7674 %
|
||
|
||
||T1||/||T2|| : 9.4281
|
||
|
||
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 | | 0.959030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.023872 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.025057 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.022973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.198884
|
||
|
||
|
||
Printed all double excitations greater than 0.021095
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8326952545 22.6587904996
|
||
2 0.8371548059 22.7801410675
|
||
3 1.0079208980 27.4269228088
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.658659257520625
|
||
@@ 4 2 -107.654199706067814
|
||
@@ 4 3 -107.483433613999736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8441 %
|
||
|
||
Double Excitation Contribution : 3.1559 %
|
||
|
||
||T1||/||T2|| : 5.5395
|
||
|
||
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 | | 0.691750 |
|
||
| 3 2 | 1 1 | 17 | | 0.691750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042735 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039915 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039490 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039915 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.039490 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196819
|
||
|
||
Printed all double excitations greater than 0.035530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9084 %
|
||
|
||
Double Excitation Contribution : 3.0916 %
|
||
|
||
||T1||/||T2|| : 5.5987
|
||
|
||
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 | | -0.692526 |
|
||
| 3 2 | 1 1 | 17 | | 0.692526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.037699 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.037699 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039544 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.037699 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.039544 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.037699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196884
|
||
|
||
Printed all double excitations greater than 0.035166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3230 %
|
||
|
||
Double Excitation Contribution : 3.6770 %
|
||
|
||
||T1||/||T2|| : 5.1182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.977852 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.052083 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.042895 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.044325 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.050282 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.044325 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.050282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196289
|
||
|
||
Printed all double excitations greater than 0.038351
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8244157850 22.4334946748
|
||
2 0.8381872899 22.8082363849
|
||
3 0.9928886263 27.0178738870
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.666938726987468
|
||
@@ 4 2 -107.653167222122264
|
||
@@ 4 3 -107.498465885740515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2925 % / 0.7068 %
|
||
|
||
||T1||/||T2|| : 9.9536
|
||
|
||
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 | | 0.696924 |
|
||
| 3 2 | 1 1 | 17 | | 0.696924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006084 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005632 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004410 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006527 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006368 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004935 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004597 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.006876 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004506 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007477 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.007900 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007072 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004410 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006527 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004935 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006368 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006084 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005632 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005281 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007160 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005281 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006571 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.007669 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004571 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004597 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.006876 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.007900 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004506 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007477 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.007072 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006571 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.007669 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004571 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005328 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004311 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007361 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005650 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017584 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008409 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010537 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004117 |
|
||
| 3 1 2 1 | 2 7 1 2 | 18 34 | (+) 8361 | -0.004088 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016165 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.006835 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006719 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011236 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010742 |
|
||
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004977 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013850 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019557 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008357 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008303 |
|
||
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005704 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009589 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010756 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.004340 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005272 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012833 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016109 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005925 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007510 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008746 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011252 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004442 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006032 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.005328 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | 0.004311 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.007361 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005650 |
|
||
| 3 2 2 2 | 8 11 1 1 | 24 65 | (+) 10041 | -0.004088 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016165 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006719 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010742 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.006835 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013850 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.019557 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008357 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008303 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017584 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008409 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010537 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004117 |
|
||
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.005704 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009589 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010756 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | -0.004340 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.005272 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012833 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016109 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005925 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007510 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008746 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011252 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004442 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006032 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011236 |
|
||
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004977 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.007121 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.006586 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007121 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.006586 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004254 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.004254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.003999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3060 % / 0.7752 %
|
||
|
||
||T1||/||T2|| : 9.5651
|
||
|
||
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 | | -0.699749 |
|
||
| 3 2 | 1 1 | 17 | | 0.699749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.007342 |
|
||
| 3 2 1 1 | 1 1 1 2 | 1 16 | (+) 1216 | -0.004267 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006190 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005705 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006190 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005705 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004696 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007036 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004590 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007615 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008380 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.007377 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006190 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005705 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006190 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005705 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005323 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.004445 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005323 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006657 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.007803 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004554 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004696 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.007036 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.008380 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004590 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007615 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.007377 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006657 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.007803 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004554 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005407 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004374 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.007458 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.005720 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020496 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008608 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010822 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004166 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017633 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.007112 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006538 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.012396 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010852 |
|
||
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.005378 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014158 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.019996 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008390 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008410 |
|
||
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005767 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009764 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010938 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (+) 8386 | -0.004360 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005347 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013073 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016423 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006020 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007646 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.008879 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011422 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004507 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006106 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005407 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | -0.004374 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.007458 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005720 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.017633 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006538 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010852 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.007112 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014158 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.019996 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008390 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008410 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.020496 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008608 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010822 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004166 |
|
||
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.005767 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009764 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.010938 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (+) 10066 | 0.004360 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005347 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013073 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016423 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006020 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007646 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.008879 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011422 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004507 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006106 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.012396 |
|
||
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.005378 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.007210 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006704 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007210 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.006704 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004847 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.004159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2732 % / 0.7948 %
|
||
|
||
||T1||/||T2|| : 9.6246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.986492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.020819 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.021180 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.021788 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.024962 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.021788 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.024962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198929
|
||
|
||
|
||
Printed all double excitations greater than 0.020669
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6128065795 16.6753152814
|
||
2 0.6371417156 17.3375080204
|
||
3 0.7258713655 19.7519646145
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.878547932497042
|
||
@@ 5 2 -107.854212796365744
|
||
@@ 5 3 -107.765483146470373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3595 %
|
||
|
||
Double Excitation Contribution : 3.6405 %
|
||
|
||
||T1||/||T2|| : 5.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.729109 |
|
||
| 5 1 | 1 2 | 29 | | 0.618268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.051298 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.059841 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.056296 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.071648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3288 %
|
||
|
||
Double Excitation Contribution : 4.6712 %
|
||
|
||
||T1||/||T2|| : 4.5175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.609139 |
|
||
| 1 5 | 2 1 | 90 | | 0.266664 |
|
||
| 5 1 | 1 2 | 29 | | 0.707423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.058159 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.043233 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.046038 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.044442 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.044442 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.043233 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.046038 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.067467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195273
|
||
|
||
Printed all double excitations greater than 0.043226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8203 %
|
||
|
||
Double Excitation Contribution : 4.1797 %
|
||
|
||
||T1||/||T2|| : 4.7880
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.933172 |
|
||
| 5 1 | 1 2 | 29 | | -0.220773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.053787 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.050291 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.050291 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.053787 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.065863 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.052806 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.054867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.195776
|
||
|
||
Printed all double excitations greater than 0.040888
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5708470095 15.5335373016
|
||
2 0.6336153268 17.2415501002
|
||
3 0.6913257559 18.8119307592
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.920507502467856
|
||
@@ 5 2 -107.857739185156163
|
||
@@ 5 3 -107.800028756061920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1911 % / 0.5049 %
|
||
|
||
||T1||/||T2|| : 11.9452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.764758 |
|
||
| 5 1 | 1 2 | 29 | | 0.599603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.003565 |
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004431 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007535 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.006676 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.005722 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.008661 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.006817 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003923 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.004812 |
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004881 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008009 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006276 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009938 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004133 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.010316 |
|
||
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003590 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.011360 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007153 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.011360 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007153 |
|
||
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004298 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.005669 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004495 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.008167 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.010801 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004493 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004269 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.005480 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.010419 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.015830 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004935 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.006094 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004160 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008700 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012873 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004269 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008700 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012873 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.005480 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.010419 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.015830 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004935 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.006094 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004160 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.008167 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.010801 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004493 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.010898 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.007124 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.010898 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.007124 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008326 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.007563 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.008889 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.004880 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007118 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.005292 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004831 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.004811 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.009680 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.003681 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.003859 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (+) 10220 | 0.003537 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.007654 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004094 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008562 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006479 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005479 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003891 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005573 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006514 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005164 |
|
||
| 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | 0.003591 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.011685 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005068 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006843 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004522 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.005887 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.004438 |
|
||
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.003711 |
|
||
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004050 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.005675 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008490 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.003911 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004522 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006479 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005479 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.011685 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005068 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006843 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003891 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005573 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006514 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005164 |
|
||
| 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | 0.003591 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.005887 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.004438 |
|
||
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.003711 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004522 |
|
||
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004050 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.005675 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008490 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.003911 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004522 |
|
||
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.003911 |
|
||
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.003911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.003337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4366 % / 1.0912 %
|
||
|
||
||T1||/||T2|| : 8.0283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.598205 |
|
||
| 1 5 | 2 1 | 90 | | 0.328217 |
|
||
| 5 1 | 1 2 | 29 | | 0.711968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.030614 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.030578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1909 % / 0.4120 %
|
||
|
||
||T1||/||T2|| : 12.8403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.620558 |
|
||
| 6 2 | 2 1 | 58 | | 0.311073 |
|
||
| 7 3 | 1 1 | 73 | | -0.620558 |
|
||
| 7 3 | 2 1 | 74 | | 0.311073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011583 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008740 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009538 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007709 |
|
||
| 5 2 1 2 | 22 2 1 1 | 22 56 | (-) 6347 | -0.003109 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.009329 |
|
||
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003504 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.006930 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.004460 |
|
||
| 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003441 |
|
||
| 6 2 2 2 | 8 1 1 1 | 64 55 | (-) 6274 | -0.003122 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003381 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004936 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003773 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003840 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007056 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010569 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006114 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004625 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.003944 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.005312 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005912 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.006062 |
|
||
| 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.003916 |
|
||
| 1 2 5 2 | 9 1 1 1 | 97 55 | (-) 6307 | 0.003171 |
|
||
| 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | 0.003441 |
|
||
| 5 3 1 3 | 16 2 1 1 | 16 71 | (-) 8066 | -0.003122 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003381 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004936 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003773 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007056 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010569 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006114 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004625 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.003944 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005312 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005912 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.006062 |
|
||
| 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.003916 |
|
||
| 5 3 1 3 | 21 2 2 1 | 49 71 | (-) 8099 | 0.003171 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003840 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.009304 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009538 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007512 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003763 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007709 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003341 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.003108 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004217 |
|
||
| 7 3 3 3 | 2 2 1 1 | 74 71 | (-) 8124 | -0.003109 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011583 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008740 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.009329 |
|
||
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003504 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.006930 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.004460 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003361 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005151 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.005151 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003346 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006239 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005609 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006239 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005609 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003361 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.003341 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003882 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005400 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003346 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005803 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006420 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003238 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.005511 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003909 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003666 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.003616 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003225 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.005511 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003909 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.003616 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003225 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005336 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006239 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005609 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003361 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005151 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003346 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003361 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.003341 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006239 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005609 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003882 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005400 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.005151 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003346 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.005511 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003909 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003225 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.003616 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005336 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006420 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003238 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005511 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003909 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003666 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.003616 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003225 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005803 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003381 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.003381 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009304 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007512 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003763 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004217 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003341 |
|
||
| 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.003108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.003106
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5743478133 15.6287990190
|
||
2 0.6362204370 17.3124387531
|
||
3 0.8455575808 23.0087922025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.917006698663585
|
||
@@ 6 2 -107.855134075015556
|
||
@@ 6 3 -107.645796931215102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2523 %
|
||
|
||
Double Excitation Contribution : 3.7477 %
|
||
|
||
||T1||/||T2|| : 5.0678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.215899 |
|
||
| 6 1 | 1 2 | 17 | | 0.916868 |
|
||
| 6 1 | 2 2 | 18 | | -0.260302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.056312 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.042190 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.051873 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.048407 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.047027 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.043990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196217
|
||
|
||
Printed all double excitations greater than 0.038718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3910 %
|
||
|
||
Double Excitation Contribution : 3.6090 %
|
||
|
||
||T1||/||T2|| : 5.1680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.951759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.051590 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.046893 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.052037 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.047048 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.056235 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.057720 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.042845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196358
|
||
|
||
Printed all double excitations greater than 0.037995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3191 %
|
||
|
||
Double Excitation Contribution : 3.6809 %
|
||
|
||
||T1||/||T2|| : 5.1154
|
||
|
||
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 | 33 | | 0.971975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.052779 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.064796 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042087 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.058292 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.039620 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196285
|
||
|
||
Printed all double excitations greater than 0.038372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5271618476 14.3448035767
|
||
2 0.6308967167 17.1675729548
|
||
3 0.8377117222 22.7952955299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.964192664372092
|
||
@@ 6 2 -107.860457795309870
|
||
@@ 6 3 -107.653642789805644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2417 % / 0.6531 %
|
||
|
||
||T1||/||T2|| : 10.5239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.917781 |
|
||
| 6 1 | 2 2 | 18 | | -0.359970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.020599 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.021180 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.023513 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.019248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2764 % / 0.8209 %
|
||
|
||
||T1||/||T2|| : 9.4938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.980307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.026266 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.023684 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.026392 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.023623 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.030050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3977 % / 0.8666 %
|
||
|
||
||T1||/||T2|| : 8.8373
|
||
|
||
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 | 33 | | 0.949464 |
|
||
| 6 1 | 2 2 | 18 | | -0.227752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025566 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024502 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.025400 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.028372 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029429 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.023805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5743478133 15.6287990190
|
||
2 0.6362204370 17.3124387531
|
||
3 0.8455575808 23.0087922025
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.917006698663570
|
||
@@ 7 2 -107.855134075015386
|
||
@@ 7 3 -107.645796931215074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2523 %
|
||
|
||
Double Excitation Contribution : 3.7477 %
|
||
|
||
||T1||/||T2|| : 5.0678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.215899 |
|
||
| 7 1 | 1 2 | 17 | | 0.916868 |
|
||
| 7 1 | 2 2 | 18 | | -0.260302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.042190 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.056312 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.047027 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.048407 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.051873 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.043990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196217
|
||
|
||
Printed all double excitations greater than 0.038718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3910 %
|
||
|
||
Double Excitation Contribution : 3.6090 %
|
||
|
||
||T1||/||T2|| : 5.1680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.951759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.052037 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.056235 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.047048 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.051590 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.046893 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.057720 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.042845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.196358
|
||
|
||
Printed all double excitations greater than 0.037995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3191 %
|
||
|
||
Double Excitation Contribution : 3.6809 %
|
||
|
||
||T1||/||T2|| : 5.1154
|
||
|
||
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 | 41 | | 0.971975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.058292 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.039620 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042087 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.052779 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060159 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.064796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.196285
|
||
|
||
Printed all double excitations greater than 0.038372
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5271618476 14.3448035767
|
||
2 0.6308967167 17.1675729548
|
||
3 0.8377117222 22.7952955299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.964192664372092
|
||
@@ 7 2 -107.860457795309713
|
||
@@ 7 3 -107.653642789805588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2417 % / 0.6531 %
|
||
|
||
||T1||/||T2|| : 10.5239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.917781 |
|
||
| 7 1 | 2 2 | 18 | | -0.359970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.020599 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.019248 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.023513 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.021180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2764 % / 0.8209 %
|
||
|
||
||T1||/||T2|| : 9.4938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.980307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.026392 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.023623 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.026266 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.023684 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.030050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3977 % / 0.8666 %
|
||
|
||
||T1||/||T2|| : 8.8373
|
||
|
||
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 | 41 | | 0.949464 |
|
||
| 7 1 | 2 2 | 18 | | -0.227752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.025400 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.028372 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.023805 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025566 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029429 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198732
|
||
|
||
|
||
Printed all double excitations greater than 0.022488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7509706125 20.4349498668
|
||
2 0.7578014803 20.6208272359
|
||
3 1.0060784735 27.3767878868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.740383899516488
|
||
@@ 8 2 -107.733553031682078
|
||
@@ 8 3 -107.485276038539467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7502 %
|
||
|
||
Double Excitation Contribution : 2.2498 %
|
||
|
||
||T1||/||T2|| : 6.5915
|
||
|
||
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 | 33 | | 0.649050 |
|
||
| 6 3 | 2 1 | 34 | | -0.254988 |
|
||
| 7 2 | 1 1 | 17 | | -0.649050 |
|
||
| 7 2 | 2 1 | 18 | | 0.254988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006309 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006573 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007322 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006281 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008613 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006145 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.009712 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006281 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.006454 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006482 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006281 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.006454 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008613 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006145 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006482 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006309 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006573 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007322 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.009712 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006281 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006648 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013369 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011904 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.006155 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011524 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.006083 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.007428 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013369 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011904 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.006155 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.009226 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008402 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012281 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011524 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.006083 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.011819 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007648 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.011819 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.007648 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.007149 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.007149 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006648 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.006155 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011524 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011524 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.006083 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.007428 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013369 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011904 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.009226 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013369 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011904 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008402 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012281 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.006155 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.006083 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.011819 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.007648 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011819 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007648 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007149 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.007149 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | 0.006362 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006309 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.008512 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006573 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014480 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.006281 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008608 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023239 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011917 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.014256 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.021669 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014817 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007322 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.011778 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014615 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.006281 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006398 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019729 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007891 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.016482 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006454 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008886 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.006835 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.008871 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006737 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.010151 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028008 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015658 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.006362 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006309 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008512 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006573 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.014256 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.006281 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006398 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028008 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015658 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014480 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.021669 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014817 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007322 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.011778 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014615 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006281 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008608 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019729 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007891 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.016482 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006454 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008886 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.006835 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.008871 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006737 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.010151 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023239 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.197737
|
||
|
||
Printed all double excitations greater than 0.006000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4623 %
|
||
|
||
Double Excitation Contribution : 2.5377 %
|
||
|
||
||T1||/||T2|| : 6.1972
|
||
|
||
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 | 33 | | 0.655692 |
|
||
| 6 3 | 2 1 | 34 | | -0.235705 |
|
||
| 7 2 | 1 1 | 17 | | 0.655692 |
|
||
| 7 2 | 2 1 | 18 | | -0.235705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008895 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008728 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006412 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.010526 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007492 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008895 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008728 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006412 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007492 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.010526 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006720 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009736 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.010441 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011592 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.016161 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013409 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011947 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.027498 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.016748 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.007445 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.016839 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.015062 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.009364 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.009385 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.011958 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.007598 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.007094 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | -0.009125 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006720 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011592 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.016161 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013409 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011947 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.027498 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.016748 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.007445 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009736 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010441 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.016839 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.015062 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | -0.009364 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.009385 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.011958 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007598 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007094 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | -0.009125 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | 21450 | -0.006548 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.008763 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006607 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.014950 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008720 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.024702 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.013863 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.014403 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.022664 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015271 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007402 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012022 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.015165 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007156 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.020591 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008250 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.017077 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006523 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009226 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007147 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.009116 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006866 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010438 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.028900 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016004 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | 23242 | -0.006548 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.008763 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006607 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.014403 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007156 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028900 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016004 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014950 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.022664 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015271 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007402 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.012022 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.015165 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008720 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020591 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008250 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.017077 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006523 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009226 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007147 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009116 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006866 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.010438 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024702 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.013863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.197446
|
||
|
||
Printed all double excitations greater than 0.006372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.3768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6319 %
|
||
|
||
Double Excitation Contribution : 3.3681 %
|
||
|
||
||T1||/||T2|| : 5.3563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.978945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.044108 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.050157 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.050157 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.047596 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.044108 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.043152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
Printed all single excitations greater than 0.196603
|
||
|
||
Printed all double excitations greater than 0.036705
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7214319550 19.6311621100
|
||
2 0.7513161379 20.4443520906
|
||
3 0.9945023181 27.0617846763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.769922556959770
|
||
@@ 8 2 -107.740038374139758
|
||
@@ 8 3 -107.496852193873423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1775 % / 0.4625 %
|
||
|
||
||T1||/||T2|| : 12.4605
|
||
|
||
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 | 33 | | 0.636889 |
|
||
| 6 3 | 2 1 | 34 | | -0.287709 |
|
||
| 7 2 | 1 1 | 17 | | 0.636889 |
|
||
| 7 2 | 2 1 | 18 | | -0.287709 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003417 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003706 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.003372 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003420 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003706 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003417 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008931 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.003372 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008046 |
|
||
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003522 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003210 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006213 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005755 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004621 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004953 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004138 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004023 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005819 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004900 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007137 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.006938 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.003430 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003927 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.005223 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003339 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003419 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003210 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004900 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004621 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004953 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004138 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006213 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005755 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004023 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005819 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.005223 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003339 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006938 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.003430 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003927 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003419 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007137 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003742 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003343 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005133 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004024 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003234 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006993 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003826 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010806 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005640 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006689 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.008743 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.009880 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005085 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006942 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003545 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004158 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005644 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006194 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006795 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009053 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003566 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007724 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004044 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004186 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003253 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.004843 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012890 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006683 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.003742 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003343 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.005133 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.004024 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003234 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008046 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006689 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003522 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012890 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006683 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006993 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.008743 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.009880 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005085 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006942 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003545 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004158 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005644 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006194 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006795 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003826 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009053 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003566 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007724 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004044 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004186 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | -0.003253 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004843 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008931 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010806 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005640 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199359
|
||
|
||
|
||
Printed all double excitations greater than 0.003200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2183 % / 0.6038 %
|
||
|
||
||T1||/||T2|| : 10.9833
|
||
|
||
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 | 33 | | -0.653703 |
|
||
| 6 3 | 2 1 | 34 | | 0.256962 |
|
||
| 7 2 | 1 1 | 17 | | 0.653703 |
|
||
| 7 2 | 2 1 | 18 | | -0.256962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.003688 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004078 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003879 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.003820 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003723 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004078 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004277 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003879 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003723 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.003688 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009394 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.003820 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.008984 |
|
||
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003906 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.004909 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005208 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008153 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004909 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.005208 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.013616 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.008442 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.003982 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008464 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.008449 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.005588 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007611 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005588 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004883 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007597 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004706 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007305 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.004023 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | 0.003877 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.004706 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.008153 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004909 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005208 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.013616 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.008442 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.003982 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.004909 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005208 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.008449 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007611 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004883 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003877 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004706 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.007305 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.004023 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.004706 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.007597 |
|
||
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.004006 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.005465 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.004286 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007468 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003995 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011982 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006815 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007003 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009507 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.010910 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005387 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007461 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003688 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004318 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.005932 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006657 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007359 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009934 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003972 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.008300 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004478 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004467 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005111 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013822 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007073 |
|
||
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.004006 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.005465 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.004286 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008984 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007003 |
|
||
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | 0.003906 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.013822 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007073 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.007468 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.009507 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.010910 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.005387 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007461 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003688 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.004318 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005932 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.006657 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.007359 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.003995 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.009934 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003972 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.008300 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004478 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.004467 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005111 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.009394 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.011982 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006815 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.003627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2286 % / 0.7370 %
|
||
|
||
||T1||/||T2|| : 10.1273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.982052 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.021709 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.024658 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.024658 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.021709 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.021210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199032
|
||
|
||
|
||
Printed all double excitations greater than 0.019653
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.4913545120038947
|
||
Iter. 1: Coupled cluster CCSD energy : -108.4945730397053438
|
||
Iter. 2: Coupled cluster CCSD energy : -108.4989652048003990
|
||
Iter. 3: Coupled cluster CCSD energy : -108.4989338681019859
|
||
Iter. 4: Coupled cluster CCSD energy : -108.4989517987105216
|
||
Iter. 5: Coupled cluster CCSD energy : -108.4989598261495729
|
||
Iter. 6: Coupled cluster CCSD energy : -108.4989601932318664
|
||
Iter. 7: Coupled cluster CCSD energy : -108.4989604146616955
|
||
Iter. 8: Coupled cluster CCSD energy : -108.4989604209185075
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.498960420919
|
||
Final 2-norm of the CC vector function: 1.94108607D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
|
||
Total RSTAR energy: -108.4913545120
|
||
|
||
Total CCSD energy: -108.4989604209
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.6401495042 17.4193541114
|
||
2 0.6450839741 17.5536278680
|
||
3 0.7301257580 19.8677325214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.858810916689634
|
||
@@ 1 2 -107.853876446777605
|
||
@@ 1 3 -107.768834662958511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2159 %
|
||
|
||
Double Excitation Contribution : 4.7841 %
|
||
|
||
||T1||/||T2|| : 4.4612
|
||
|
||
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 | | 0.814183 |
|
||
| 1 1 | 2 2 | 29 | | -0.266297 |
|
||
| 5 5 | 1 1 | 85 | | -0.459385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.050985 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.049438 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.055867 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.049438 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.055867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195157
|
||
|
||
Printed all double excitations greater than 0.043745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7398 %
|
||
|
||
Double Excitation Contribution : 4.2602 %
|
||
|
||
||T1||/||T2|| : 4.7406
|
||
|
||
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 | | 0.573844 |
|
||
| 5 5 | 1 1 | 85 | | 0.766403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.086106 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.045247 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.051373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.195693
|
||
|
||
Printed all double excitations greater than 0.041280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0466 %
|
||
|
||
Double Excitation Contribution : 4.9534 %
|
||
|
||
||T1||/||T2|| : 4.3804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.913108 |
|
||
| 5 5 | 1 1 | 85 | | -0.254691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.076012 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.045664 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.050314 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.056947 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.050314 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.056947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.194984
|
||
|
||
Printed all double excitations greater than 0.044512
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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 0.5688756234 15.4798931560
|
||
2 0.6345432536 17.2668002727
|
||
3 0.7192898734 19.5728731046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.930084797519228
|
||
@@ 1 2 -107.864417167276400
|
||
@@ 1 3 -107.779670547476940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2449 % / 0.6333 %
|
||
|
||
||T1||/||T2|| : 10.6235
|
||
|
||
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 | | 0.779351 |
|
||
| 5 5 | 1 1 | 85 | | 0.583896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.019016 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.018788 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.018788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.018743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4707 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3321 % / 1.1972 %
|
||
|
||
||T1||/||T2|| : 8.0243
|
||
|
||
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 | | -0.563285 |
|
||
| 1 1 | 2 2 | 29 | | 0.393246 |
|
||
| 5 5 | 1 1 | 85 | | 0.705468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.036851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4257 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3514 % / 1.2229 %
|
||
|
||
||T1||/||T2|| : 7.9070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.895710 |
|
||
| 5 5 | 1 1 | 85 | | -0.347394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.025645 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.030662 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.028153 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.028153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.6064415931 16.5021151895
|
||
2 0.6349937311 17.2790583877
|
||
3 0.8138502786 22.1459926216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.892518827865601
|
||
@@ 2 2 -107.863966689824039
|
||
@@ 2 3 -107.685110142274027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5021 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 5 | 1 1 | 66 | | 0.940214 |
|
||
| 6 5 | 2 1 | 67 | | -0.202724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051557 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.049956 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.056533 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047419 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.075448 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.064761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194968
|
||
|
||
Printed all double excitations greater than 0.044581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3868 %
|
||
|
||
Double Excitation Contribution : 4.6132 %
|
||
|
||
||T1||/||T2|| : 4.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.960629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081267 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.047529 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049950 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.057162 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049583 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.057081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0354 %
|
||
|
||
Double Excitation Contribution : 3.9646 %
|
||
|
||
||T1||/||T2|| : 4.9217
|
||
|
||
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 | | 0.961953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.056001 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.042775 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045579 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.056905 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.039847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195995
|
||
|
||
Printed all double excitations greater than 0.039823
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.5236562979 14.2494127158
|
||
2 0.6240325883 16.9807905207
|
||
3 0.8035849818 21.8666596850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.975304123032160
|
||
@@ 2 2 -107.874927832582827
|
||
@@ 2 3 -107.695375439123879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.8315 %
|
||
|
||
||T1||/||T2|| : 9.9146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.914526 |
|
||
| 6 5 | 2 1 | 67 | | -0.363905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.023998 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.027111 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022583 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.022969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2983 % / 1.0797 %
|
||
|
||
||T1||/||T2|| : 8.4598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.973641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.028081 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.024917 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.025034 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028664 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.025226 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198617
|
||
|
||
|
||
Printed all double excitations greater than 0.023478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3057 % / 0.9446 %
|
||
|
||
||T1||/||T2|| : 8.8872
|
||
|
||
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 | | 0.959810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022741 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.023202 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.023531 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.6064415931 16.5021151895
|
||
2 0.6349937311 17.2790583877
|
||
3 0.8138502786 22.1459926216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.892518827865587
|
||
@@ 3 2 -107.863966689823954
|
||
@@ 3 3 -107.685110142273984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5021 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 | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.940214 |
|
||
| 7 5 | 2 1 | 67 | | -0.202724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051557 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.075448 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.064761 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.047419 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.049956 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.056533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.194968
|
||
|
||
Printed all double excitations greater than 0.044581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3868 %
|
||
|
||
Double Excitation Contribution : 4.6132 %
|
||
|
||
||T1||/||T2|| : 4.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.960629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081267 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.047529 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049583 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.057081 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049950 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.057162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0354 %
|
||
|
||
Double Excitation Contribution : 3.9646 %
|
||
|
||
||T1||/||T2|| : 4.9217
|
||
|
||
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 | | 0.961953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.042775 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.056001 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045579 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.056905 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.039847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195995
|
||
|
||
Printed all double excitations greater than 0.039823
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.5236562979 14.2494127158
|
||
2 0.6240325883 16.9807905207
|
||
3 0.8035849818 21.8666596850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.975304123032146
|
||
@@ 3 2 -107.874927832582756
|
||
@@ 3 3 -107.695375439123850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1756 % / 0.8315 %
|
||
|
||
||T1||/||T2|| : 9.9146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.914526 |
|
||
| 7 5 | 2 1 | 67 | | -0.363905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.022969 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.022583 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.023998 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.027111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2983 % / 1.0797 %
|
||
|
||
||T1||/||T2|| : 8.4598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.973641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.028081 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.024917 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.025226 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.028423 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.025034 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.028664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198617
|
||
|
||
|
||
Printed all double excitations greater than 0.023478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3057 % / 0.9446 %
|
||
|
||
||T1||/||T2|| : 8.8872
|
||
|
||
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 | | 0.959810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022741 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.023202 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.023531 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022363
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.8291252783 22.5616465056
|
||
2 0.8330663104 22.6688874437
|
||
3 0.9996353238 27.2014608656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.669835142632053
|
||
@@ 4 2 -107.665894110553964
|
||
@@ 4 3 -107.499325097125720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1969 %
|
||
|
||
Double Excitation Contribution : 3.8031 %
|
||
|
||
||T1||/||T2|| : 5.0293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.689127 |
|
||
| 3 2 | 1 1 | 17 | | 0.689127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.039520 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.041382 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.041382 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.039520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.196160
|
||
|
||
Printed all double excitations greater than 0.039003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1744 %
|
||
|
||
Double Excitation Contribution : 3.8256 %
|
||
|
||
||T1||/||T2|| : 5.0139
|
||
|
||
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 | | -0.689534 |
|
||
| 3 2 | 1 1 | 17 | | 0.689534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.040738 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.040738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196137
|
||
|
||
Printed all double excitations greater than 0.039118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7347 %
|
||
|
||
Double Excitation Contribution : 6.2653 %
|
||
|
||
||T1||/||T2|| : 3.8679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.964957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.062712 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.083721 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.050175 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.050175 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.050701 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.056717 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.050701 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.056717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.193633
|
||
|
||
Printed all double excitations greater than 0.050061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.8204405577 22.3253232359
|
||
2 0.8341559900 22.6985391351
|
||
3 0.9876170613 26.8744273084
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.678519863258572
|
||
@@ 4 2 -107.664804430912540
|
||
@@ 4 3 -107.511343359580579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2724 % / 0.8878 %
|
||
|
||
||T1||/||T2|| : 9.2298
|
||
|
||
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 | | 0.696134 |
|
||
| 3 2 | 1 1 | 17 | | 0.696134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005580 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006332 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006679 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006910 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005854 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004353 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007894 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.004885 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009492 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012172 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.011961 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006679 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005854 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006910 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005580 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006332 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005377 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.006355 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005377 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007218 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.009778 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.004352 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006029 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005177 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004353 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007894 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.012172 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004885 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009492 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011961 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007218 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.009778 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005177 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | -0.004352 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006029 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006240 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004976 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016034 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008603 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009803 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004735 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.014528 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.005788 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006544 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009221 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009992 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013951 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021100 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007726 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.007940 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005088 |
|
||
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.004966 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009699 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012030 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005147 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013124 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017725 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005755 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007908 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009075 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012897 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006959 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006240 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004976 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.014528 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006544 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009992 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005788 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013951 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.021100 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007726 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.007940 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005088 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016034 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008603 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009803 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004735 |
|
||
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | 0.004966 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009699 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012030 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.005147 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013124 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017725 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005755 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007908 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009075 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012897 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006959 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009221 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004711 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.012605 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012501 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004711 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.012605 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.012501 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.004956 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004411 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.004956 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198836
|
||
|
||
|
||
Printed all double excitations greater than 0.004309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2818 % / 0.9628 %
|
||
|
||
||T1||/||T2|| : 8.9079
|
||
|
||
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 | | -0.698817 |
|
||
| 3 2 | 1 1 | 17 | | 0.698817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005953 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005748 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006511 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005748 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006511 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004821 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008462 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | -0.005103 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.009892 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013276 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.012937 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005748 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006511 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005748 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006511 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005568 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.004485 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005568 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.007672 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010286 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | 0.004865 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006413 |
|
||
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005226 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004821 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.008462 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.013276 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.005103 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009892 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012937 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007672 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010286 |
|
||
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005226 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | -0.004865 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006413 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006350 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004982 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018702 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.008804 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.010062 |
|
||
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004792 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015770 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.006071 |
|
||
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.006409 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010344 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010155 |
|
||
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004618 |
|
||
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005116 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013843 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021308 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007532 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.007852 |
|
||
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005116 |
|
||
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | 0.005023 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009709 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012038 |
|
||
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.005163 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013015 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017797 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005713 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007927 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.009024 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012971 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.007024 |
|
||
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005116 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006350 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004982 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.015770 |
|
||
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006409 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010155 |
|
||
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.006071 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013843 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021308 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007532 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.007852 |
|
||
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005116 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018702 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008804 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010062 |
|
||
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004792 |
|
||
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.005023 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009709 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012038 |
|
||
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.005163 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.013015 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.017797 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005713 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007927 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009024 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.012971 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.007024 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010344 |
|
||
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | -0.004618 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004652 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.012481 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.012806 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004652 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.012481 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.012806 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005002 |
|
||
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004566 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005002 |
|
||
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | -0.004566 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.004905 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005307 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004905 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.005307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.004462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2493 % / 1.1041 %
|
||
|
||
||T1||/||T2|| : 8.5373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.984918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.024576 |
|
||
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.023305 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.025614 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.028957 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.025614 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.028957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198642
|
||
|
||
|
||
Printed all double excitations greater than 0.023268
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
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 0.6112947985 16.6341776268
|
||
2 0.6407277768 17.4350897092
|
||
3 0.7282719728 19.8172884600
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.887665622445382
|
||
@@ 5 2 -107.858232644091458
|
||
@@ 5 3 -107.770688448162986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3803 %
|
||
|
||
Double Excitation Contribution : 4.6197 %
|
||
|
||
||T1||/||T2|| : 4.5438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.740866 |
|
||
| 5 1 | 1 2 | 29 | | 0.593377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.052705 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.063795 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062036 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.082006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.195326
|
||
|
||
Printed all double excitations greater than 0.042987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7611 %
|
||
|
||
Double Excitation Contribution : 5.2389 %
|
||
|
||
||T1||/||T2|| : 4.2530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.578299 |
|
||
| 1 5 | 2 1 | 90 | | 0.309024 |
|
||
| 5 1 | 1 2 | 29 | | 0.711848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.057111 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.047617 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.047617 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.059677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194691
|
||
|
||
Printed all double excitations greater than 0.045777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1012 %
|
||
|
||
Double Excitation Contribution : 4.8988 %
|
||
|
||
||T1||/||T2|| : 4.4060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.914159 |
|
||
| 5 1 | 1 2 | 29 | | -0.259354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.056270 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.050141 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.050141 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.056270 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.071362 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.048080 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.059090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195040
|
||
|
||
Printed all double excitations greater than 0.044267
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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 0.5690412333 15.4843996310
|
||
2 0.6362203650 17.3124367936
|
||
3 0.6862233565 18.6730874072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.929919187604767
|
||
@@ 5 2 -107.862740055940563
|
||
@@ 5 3 -107.812737064430877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1656 % / 0.6763 %
|
||
|
||
||T1||/||T2|| : 10.8526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.767977 |
|
||
| 5 1 | 1 2 | 29 | | 0.592898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004052 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.009567 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007427 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.005902 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.009700 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.007860 |
|
||
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | 0.003707 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005814 |
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004027 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008120 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006547 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011948 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.011575 |
|
||
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003679 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.011110 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007219 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.011110 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007219 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.005793 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004777 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.008773 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.011733 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005025 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004963 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006500 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009106 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.017882 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004231 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.006801 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004702 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.007632 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014569 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004963 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.007632 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014569 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006500 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009106 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.017882 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004231 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.006801 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004702 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.008773 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.011733 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005025 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.012240 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008100 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.012240 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008100 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.005297 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.009190 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.007880 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010425 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.004927 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007336 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006463 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005497 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009760 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.011446 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004859 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.007751 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005496 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.007893 |
|
||
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004009 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.010769 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.010326 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008458 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.005508 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.008751 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.011002 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004539 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.006477 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004941 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.007837 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006187 |
|
||
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.004829 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.005867 |
|
||
| 5 6 2 5 | 21 6 1 1 | 53 71 | (-) 18743 | 0.003868 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008919 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004059 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004941 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.010769 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.010326 |
|
||
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004009 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.011002 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004539 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.006477 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008458 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.005508 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.008751 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.007837 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006187 |
|
||
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.004829 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004941 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.005867 |
|
||
| 5 7 3 5 | 21 6 1 1 | 61 71 | (-) 25474 | 0.003868 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008919 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004059 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004941 |
|
||
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004059 |
|
||
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.003670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4298 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3212 % / 1.2490 %
|
||
|
||
||T1||/||T2|| : 7.9176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.584871 |
|
||
| 1 5 | 2 1 | 90 | | 0.372761 |
|
||
| 5 1 | 1 2 | 29 | | 0.699712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.029046 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.028267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1800 % / 0.5258 %
|
||
|
||
||T1||/||T2|| : 11.8607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.617520 |
|
||
| 6 2 | 2 1 | 58 | | 0.315844 |
|
||
| 7 3 | 1 1 | 73 | | -0.617520 |
|
||
| 7 3 | 2 1 | 74 | | 0.315844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011072 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008282 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008504 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006869 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.009359 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.007576 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005066 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004229 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003425 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003927 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006221 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010896 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005507 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004822 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.003982 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.005407 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005470 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.006395 |
|
||
| 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.003916 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004229 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003425 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006221 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010896 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005507 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004822 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.003982 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.005407 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005470 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.006395 |
|
||
| 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.003916 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003927 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008459 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008504 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007406 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006869 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003919 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004393 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011072 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008282 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.009359 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.007576 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005066 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004426 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007088 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007088 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005284 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004102 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006848 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006357 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006848 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006357 |
|
||
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003729 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004426 |
|
||
| 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003729 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005155 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004250 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.006764 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004255 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005194 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005284 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.005296 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005012 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005563 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006095 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004826 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004426 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006766 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005271 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003565 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003648 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004569 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004018 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.006766 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005271 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004569 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004018 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005046 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006848 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006357 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004426 |
|
||
| 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003729 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004255 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007088 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005194 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005284 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004102 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004426 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005155 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006848 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006357 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004250 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.006764 |
|
||
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003729 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007088 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005284 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.006766 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005271 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004018 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004569 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005046 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006095 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004826 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004426 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006766 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005271 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003565 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003648 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004569 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004018 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.005296 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005012 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005563 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008459 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007406 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004393 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.003361
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.5723206168 15.5736361959
|
||
2 0.6358161633 17.3014379071
|
||
3 0.8453045564 23.0019070589
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.926639804087685
|
||
@@ 6 2 -107.863144257595962
|
||
@@ 6 3 -107.653655864507968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2070 %
|
||
|
||
Double Excitation Contribution : 4.7930 %
|
||
|
||
||T1||/||T2|| : 4.4569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.226357 |
|
||
| 6 1 | 1 2 | 17 | | 0.907103 |
|
||
| 6 1 | 2 2 | 18 | | -0.266053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.069442 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.044932 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.060775 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.051608 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.052285 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.044182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195148
|
||
|
||
Printed all double excitations greater than 0.043786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5723 %
|
||
|
||
Double Excitation Contribution : 4.4277 %
|
||
|
||
||T1||/||T2|| : 4.6460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.944966 |
|
||
| 6 1 | 1 2 | 17 | | -0.198080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.055460 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.048428 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.055896 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.048975 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.050769 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.062317 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.049131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195522
|
||
|
||
Printed all double excitations greater than 0.042084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7541 %
|
||
|
||
Double Excitation Contribution : 4.2459 %
|
||
|
||
||T1||/||T2|| : 4.7489
|
||
|
||
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 | 33 | | 0.967480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.043535 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.066240 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.046517 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.056988 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.5255631825 14.3013016851
|
||
2 0.6291487679 17.1200088488
|
||
3 0.8376676892 22.7940973316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.973397238439063
|
||
@@ 6 2 -107.869811653010416
|
||
@@ 6 3 -107.661292731699547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2103 % / 0.8386 %
|
||
|
||
||T1||/||T2|| : 9.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.913986 |
|
||
| 6 1 | 2 2 | 18 | | -0.365260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.024280 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.022579 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.027288 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.020815 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.020567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2117 % / 1.0863 %
|
||
|
||
||T1||/||T2|| : 8.7200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.977957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.028577 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.025249 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.028651 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.024924 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.037288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3247 % / 1.0062 %
|
||
|
||
||T1||/||T2|| : 8.6102
|
||
|
||
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 | 33 | | 0.951484 |
|
||
| 6 1 | 2 2 | 18 | | -0.215910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.024457 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.025555 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.028931 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
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 0.5723206168 15.5736361959
|
||
2 0.6358161633 17.3014379071
|
||
3 0.8453045564 23.0019070589
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.926639804087671
|
||
@@ 7 2 -107.863144257595891
|
||
@@ 7 3 -107.653655864507869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2070 %
|
||
|
||
Double Excitation Contribution : 4.7930 %
|
||
|
||
||T1||/||T2|| : 4.4569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.226357 |
|
||
| 7 1 | 1 2 | 17 | | 0.907103 |
|
||
| 7 1 | 2 2 | 18 | | -0.266053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.044932 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.069442 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.052285 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.051608 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.060775 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.044182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195148
|
||
|
||
Printed all double excitations greater than 0.043786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5723 %
|
||
|
||
Double Excitation Contribution : 4.4277 %
|
||
|
||
||T1||/||T2|| : 4.6460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.944966 |
|
||
| 7 1 | 1 2 | 17 | | -0.198080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.055896 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.050769 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.048975 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.055460 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.048428 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.062317 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.049131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195522
|
||
|
||
Printed all double excitations greater than 0.042084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7541 %
|
||
|
||
Double Excitation Contribution : 4.2459 %
|
||
|
||
||T1||/||T2|| : 4.7489
|
||
|
||
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 | 41 | | 0.967480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.056988 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.046517 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.043535 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051359 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.066240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195708
|
||
|
||
Printed all double excitations greater than 0.041211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
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 0.5255631825 14.3013016851
|
||
2 0.6291487679 17.1200088488
|
||
3 0.8376676892 22.7940973316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.973397238439048
|
||
@@ 7 2 -107.869811653010331
|
||
@@ 7 3 -107.661292731699504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2103 % / 0.8386 %
|
||
|
||
||T1||/||T2|| : 9.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.913986 |
|
||
| 7 1 | 2 2 | 18 | | -0.365260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.024280 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.020815 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.027288 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.022579 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.020567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2117 % / 1.0863 %
|
||
|
||
||T1||/||T2|| : 8.7200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.977957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.028651 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.024924 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.028577 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.025249 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.037288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198698
|
||
|
||
|
||
Printed all double excitations greater than 0.022787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3247 % / 1.0062 %
|
||
|
||
||T1||/||T2|| : 8.6102
|
||
|
||
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 | 41 | | 0.951484 |
|
||
| 7 1 | 2 2 | 18 | | -0.215910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.025555 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.028931 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025371 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.024457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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 0.7475794910 20.3426727573
|
||
2 0.7516861649 20.4544210387
|
||
3 1.0003237618 27.2201942159
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.751380929910511
|
||
@@ 8 2 -107.747274256008041
|
||
@@ 8 3 -107.498636659149071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2796 %
|
||
|
||
Double Excitation Contribution : 2.7204 %
|
||
|
||
||T1||/||T2|| : 5.9799
|
||
|
||
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 | 33 | | 0.645393 |
|
||
| 6 3 | 2 1 | 34 | | -0.259468 |
|
||
| 7 2 | 1 1 | 17 | | -0.645393 |
|
||
| 7 2 | 2 1 | 18 | | 0.259468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007550 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008225 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010920 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008190 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009152 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.010226 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008190 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008855 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006900 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008190 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008855 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006900 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009152 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007550 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008225 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010920 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.010226 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008190 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013986 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013321 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007753 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.014875 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.009458 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.012804 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013986 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013321 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007753 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.013502 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008435 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.015014 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014875 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.009458 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.014048 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010094 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.014048 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010094 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009082 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007242 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009082 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007242 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007993 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007376 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007753 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.014875 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014875 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.009458 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.012804 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013986 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013321 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.013502 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013986 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013321 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008435 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.015014 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007753 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.009458 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.014048 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010094 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007242 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.014048 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010094 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009082 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007242 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009082 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007993 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007376 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007550 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007218 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008225 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.012789 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008190 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010219 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.019573 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011543 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012151 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.021059 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.015193 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010920 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.012492 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.015000 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008190 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007112 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020292 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007259 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.017969 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008855 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008263 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.008966 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007177 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.011484 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006900 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025895 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016617 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007550 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007218 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008225 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.012151 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008190 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007112 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025895 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016617 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.012789 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.021059 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.015193 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010920 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.012492 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.015000 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008190 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010219 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020292 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007259 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.017969 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008855 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008263 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.008966 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007177 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.011484 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006900 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.019573 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
Printed all single excitations greater than 0.197261
|
||
|
||
Printed all double excitations greater than 0.006597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3768 %
|
||
|
||
Double Excitation Contribution : 3.6232 %
|
||
|
||
||T1||/||T2|| : 5.1575
|
||
|
||
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 | 33 | | 0.649379 |
|
||
| 6 3 | 2 1 | 34 | | -0.241383 |
|
||
| 7 2 | 1 1 | 17 | | 0.649379 |
|
||
| 7 2 | 2 1 | 18 | | -0.241383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047709 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196343
|
||
|
||
Printed all double excitations greater than 0.038070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0951 %
|
||
|
||
Double Excitation Contribution : 4.9049 %
|
||
|
||
||T1||/||T2|| : 4.4032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.970727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.049110 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.055926 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.055926 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.050522 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.049110 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.054770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195033
|
||
|
||
Printed all double excitations greater than 0.044294
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
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 0.7175887899 19.5265842654
|
||
2 0.7442496702 20.2520637230
|
||
3 0.9868417151 26.8533290639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.781371631066278
|
||
@@ 8 2 -107.754710750752423
|
||
@@ 8 3 -107.512118705820598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.5731 %
|
||
|
||
||T1||/||T2|| : 11.6724
|
||
|
||
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 | 33 | | 0.634379 |
|
||
| 6 3 | 2 1 | 34 | | -0.292521 |
|
||
| 7 2 | 1 1 | 17 | | 0.634379 |
|
||
| 7 2 | 2 1 | 18 | | -0.292521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003771 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003771 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007099 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006851 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006863 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006637 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004095 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003657 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.004822 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004467 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005487 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.006602 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004361 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007347 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006866 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004426 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006367 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003830 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004209 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.006622 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.004712 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004056 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003782 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003597 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006530 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004689 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004399 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003639 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003650 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006866 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004426 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.004822 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004467 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005487 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.006602 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006863 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006637 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004361 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007347 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004095 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003657 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006530 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004689 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003639 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006622 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004712 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004056 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003782 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003597 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004399 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006367 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003830 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004209 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003650 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003858 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004405 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003532 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004068 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006501 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004464 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009376 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005584 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005831 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007948 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.009727 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004543 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.007233 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005407 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.003847 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006023 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005884 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007039 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004137 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003452 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009469 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.008513 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004481 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003971 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004322 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | (-) 21483 | -0.003470 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005547 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003428 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012398 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007078 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003858 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004405 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003532 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004068 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006851 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005831 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004137 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003452 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.012398 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007078 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006501 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007948 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.009727 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004543 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.007233 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005407 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.003847 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006023 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005884 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007039 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004464 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009469 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.008513 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004481 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003971 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004322 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | (-) 23275 | -0.003470 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005547 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003428 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007099 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009376 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.199270
|
||
|
||
|
||
Printed all double excitations greater than 0.003414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1906 % / 0.9173 %
|
||
|
||
||T1||/||T2|| : 9.4476
|
||
|
||
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 | 33 | | -0.649484 |
|
||
| 6 3 | 2 1 | 34 | | 0.264470 |
|
||
| 7 2 | 1 1 | 17 | | 0.649484 |
|
||
| 7 2 | 2 1 | 18 | | -0.264470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024509 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198889
|
||
|
||
|
||
Printed all double excitations greater than 0.021052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1826 % / 1.4118 %
|
||
|
||
||T1||/||T2|| : 7.8563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.980524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.025915 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | -0.028699 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | -0.028699 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.025915 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.029241 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.029241 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | (-) 25060 | -0.028891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025254
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.4989604209185075
|
||
Iter. 1: Coupled cluster CC3 energy : -108.5098118284858373
|
||
Iter. 2: Coupled cluster CC3 energy : -108.5098638154806707
|
||
Iter. 3: Coupled cluster CC3 energy : -108.5100495141316657
|
||
Iter. 4: Coupled cluster CC3 energy : -108.5100524470621224
|
||
Iter. 5: Coupled cluster CC3 energy : -108.5100501822501542
|
||
Iter. 6: Coupled cluster CC3 energy : -108.5100505675636526
|
||
Iter. 7: Coupled cluster CC3 energy : -108.5100505810350739
|
||
Iter. 8: Coupled cluster CC3 energy : -108.5100505866175951
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.510050586618
|
||
Final 2-norm of the CC vector function: 5.87517061D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
|
||
Total RSTAR energy: -108.4989604209
|
||
|
||
Total CC3 energy: -108.5100505866
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.730126
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6376009811 17.3500052700
|
||
2 0.6435639695 17.5122664371
|
||
3 0.7275034386 19.7963755830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.872449605492534
|
||
@@ 1 2 -107.866486617140822
|
||
@@ 1 3 -107.782547147975706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8482 %
|
||
|
||
Double Excitation Contribution : 6.1518 %
|
||
|
||
||T1||/||T2|| : 3.9058
|
||
|
||
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 | | 0.854295 |
|
||
| 1 1 | 2 2 | 29 | | -0.248813 |
|
||
| 5 5 | 1 1 | 85 | | -0.373391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067143 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.060130 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064776 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.060130 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193751
|
||
|
||
Printed all double excitations greater than 0.049606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7686 %
|
||
|
||
Double Excitation Contribution : 5.2314 %
|
||
|
||
||T1||/||T2|| : 4.2562
|
||
|
||
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 | | 0.422090 |
|
||
| 5 5 | 1 1 | 85 | | 0.845966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098698 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057267 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049276 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049276 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.194698
|
||
|
||
Printed all double excitations greater than 0.045745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6491 %
|
||
|
||
Double Excitation Contribution : 6.3509 %
|
||
|
||
||T1||/||T2|| : 3.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.907141 |
|
||
| 5 5 | 1 1 | 85 | | -0.252697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.091273 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.054450 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.059023 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.063651 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.059023 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.063651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.193545
|
||
|
||
Printed all double excitations greater than 0.050402
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727503
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.637597 17.349906
|
||
2 0.643561 17.512197
|
||
3 0.727501 19.796320
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.782549200406422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8482 %
|
||
|
||
Double Excitation Contribution : 6.1518 %
|
||
|
||
||T1||/||T2|| : 3.9058
|
||
|
||
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 | | 0.854325 |
|
||
| 1 1 | 2 2 | 29 | | -0.248798 |
|
||
| 5 5 | 1 1 | 85 | | -0.373331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067145 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.060131 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064777 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.060131 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193751
|
||
|
||
Printed all double excitations greater than 0.049606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7686 %
|
||
|
||
Double Excitation Contribution : 5.2314 %
|
||
|
||
||T1||/||T2|| : 4.2562
|
||
|
||
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 | | 0.422124 |
|
||
| 5 5 | 1 1 | 85 | | 0.845952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098699 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057266 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049275 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049275 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.194698
|
||
|
||
Printed all double excitations greater than 0.045744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6491 %
|
||
|
||
Double Excitation Contribution : 6.3509 %
|
||
|
||
||T1||/||T2|| : 3.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.907144 |
|
||
| 5 5 | 1 1 | 85 | | -0.252690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.091273 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.054451 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.059023 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.063651 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.059023 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.063651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.193545
|
||
|
||
Printed all double excitations greater than 0.050402
|
||
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= 0.643561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.637630 17.350798
|
||
2 0.643552 17.511954
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.866498105677749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8901 %
|
||
|
||
Double Excitation Contribution : 6.1099 %
|
||
|
||
||T1||/||T2|| : 3.9201
|
||
|
||
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 | | 0.854952 |
|
||
| 1 1 | 2 2 | 29 | | -0.248667 |
|
||
| 5 5 | 1 1 | 85 | | -0.372548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066703 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059864 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064623 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059864 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.193794
|
||
|
||
Printed all double excitations greater than 0.049437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8003 %
|
||
|
||
Double Excitation Contribution : 5.1997 %
|
||
|
||
||T1||/||T2|| : 4.2699
|
||
|
||
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 | | 0.423910 |
|
||
| 5 5 | 1 1 | 85 | | 0.845359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.098227 |
|
||
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.056946 |
|
||
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.049074 |
|
||
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.049074 |
|
||
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.056984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.194731
|
||
|
||
Printed all double excitations greater than 0.045606
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.637630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.637634 17.350892
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.872417008810288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8928 %
|
||
|
||
Double Excitation Contribution : 6.1072 %
|
||
|
||
||T1||/||T2|| : 3.9210
|
||
|
||
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 | | 0.854964 |
|
||
| 1 1 | 2 2 | 29 | | -0.248678 |
|
||
| 5 5 | 1 1 | 85 | | -0.372549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066676 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059847 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.064611 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059847 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.064611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.193797
|
||
|
||
Printed all double excitations greater than 0.049426
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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= 0.719290
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5679538142 15.4548094522
|
||
2 0.6330865753 17.2271620375
|
||
3 0.7170311376 19.5114097746
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -107.942096772399523
|
||
@@ 1 2 -107.876964011360030
|
||
@@ 1 3 -107.793019449059372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 0.7625 %
|
||
|
||
||T1||/||T2|| : 9.5595
|
||
|
||
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 | | 0.784514 |
|
||
| 5 5 | 1 1 | 85 | | 0.575639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023383 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020943 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4349 % / 1.5528 %
|
||
|
||
||T1||/||T2|| : 7.0221
|
||
|
||
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 | | -0.546802 |
|
||
| 1 1 | 2 2 | 29 | | 0.390437 |
|
||
| 5 5 | 1 1 | 85 | | 0.716760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.045211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198002
|
||
|
||
|
||
Printed all double excitations greater than 0.028197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4623 % / 1.5921 %
|
||
|
||
||T1||/||T2|| : 6.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.895761 |
|
||
| 5 5 | 1 1 | 85 | | -0.343588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.031688 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.036328 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028917 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.031548 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028917 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.031548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.197935
|
||
|
||
|
||
Printed all double excitations greater than 0.028667
|
||
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= 0.717031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567951 15.454728
|
||
2 0.633080 17.226986
|
||
3 0.717025 19.511234
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -107.793025896051148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3200 % / 0.7625 %
|
||
|
||
||T1||/||T2|| : 9.5595
|
||
|
||
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 | | 0.784520 |
|
||
| 5 5 | 1 1 | 85 | | 0.575632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023383 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020943 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4349 % / 1.5528 %
|
||
|
||
||T1||/||T2|| : 7.0221
|
||
|
||
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 | | -0.546798 |
|
||
| 1 1 | 2 2 | 29 | | 0.390425 |
|
||
| 5 5 | 1 1 | 85 | | 0.716769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.045212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198002
|
||
|
||
|
||
Printed all double excitations greater than 0.028197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4623 % / 1.5921 %
|
||
|
||
||T1||/||T2|| : 6.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.895768 |
|
||
| 5 5 | 1 1 | 85 | | -0.343574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | (-) 434 | -0.031689 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.036328 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028917 |
|
||
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | 0.031548 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028917 |
|
||
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | 0.031548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.197935
|
||
|
||
|
||
Printed all double excitations greater than 0.028667
|
||
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= 0.633080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567944 15.454552
|
||
2 0.633089 17.227221
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -107.876961862002261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3177 % / 0.7594 %
|
||
|
||
||T1||/||T2|| : 9.5837
|
||
|
||
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 | | 0.784461 |
|
||
| 5 5 | 1 1 | 85 | | 0.575761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023240 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020903 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4318 % / 1.5420 %
|
||
|
||
||T1||/||T2|| : 7.0472
|
||
|
||
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 | | -0.547166 |
|
||
| 1 1 | 2 2 | 29 | | 0.390390 |
|
||
| 5 5 | 1 1 | 85 | | 0.716607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.044915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198016
|
||
|
||
|
||
Printed all double excitations greater than 0.028099
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567938 15.454368
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -107.942113000439235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3163 % / 0.7574 %
|
||
|
||
||T1||/||T2|| : 9.5988
|
||
|
||
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 | | 0.784503 |
|
||
| 5 5 | 1 1 | 85 | | 0.575748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | 0.023162 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.020880 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.020880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020724
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6054640194 16.4755140578
|
||
2 0.6329523776 17.2235103323
|
||
3 0.8090632364 22.0157305772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.904586567195622
|
||
@@ 2 2 -107.877098209060733
|
||
@@ 2 3 -107.700987350168333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8315 %
|
||
|
||
Double Excitation Contribution : 6.1685 %
|
||
|
||
||T1||/||T2|| : 3.9002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.932892 |
|
||
| 6 5 | 2 1 | 67 | | -0.201340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.059305 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063769 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.088472 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193733
|
||
|
||
Printed all double excitations greater than 0.049673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0945 %
|
||
|
||
Double Excitation Contribution : 5.9055 %
|
||
|
||
||T1||/||T2|| : 3.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.953603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098472 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056704 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058867 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.064086 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057937 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194005
|
||
|
||
Printed all double excitations greater than 0.048603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9328 %
|
||
|
||
Double Excitation Contribution : 5.0672 %
|
||
|
||
||T1||/||T2|| : 4.3284
|
||
|
||
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 | | 0.956986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.065523 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.051580 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.054851 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.067799 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045021
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.809063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605463 16.475497
|
||
2 0.632949 17.223430
|
||
3 0.809064 22.015749
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.700986685347075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8315 %
|
||
|
||
Double Excitation Contribution : 6.1685 %
|
||
|
||
||T1||/||T2|| : 3.9002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.932891 |
|
||
| 6 5 | 2 1 | 67 | | -0.201339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.059305 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063769 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.088472 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193733
|
||
|
||
Printed all double excitations greater than 0.049673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0945 %
|
||
|
||
Double Excitation Contribution : 5.9055 %
|
||
|
||
||T1||/||T2|| : 3.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.953598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098471 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.056704 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058867 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.064085 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057937 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194005
|
||
|
||
Printed all double excitations greater than 0.048602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9328 %
|
||
|
||
Double Excitation Contribution : 5.0672 %
|
||
|
||
||T1||/||T2|| : 4.3284
|
||
|
||
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 | | 0.956986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.065523 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.051580 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.054851 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.067798 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045021
|
||
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= 0.632949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605513 16.476845
|
||
2 0.632989 17.224510
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.877061457803720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8981 %
|
||
|
||
Double Excitation Contribution : 6.1019 %
|
||
|
||
||T1||/||T2|| : 3.9228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.933212 |
|
||
| 6 5 | 2 1 | 67 | | -0.201165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061248 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.058764 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063436 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054434 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087754 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193802
|
||
|
||
Printed all double excitations greater than 0.049404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1781 %
|
||
|
||
Double Excitation Contribution : 5.8219 %
|
||
|
||
||T1||/||T2|| : 4.0220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.953823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.097208 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.055996 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.058341 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063748 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057456 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194091
|
||
|
||
Printed all double excitations greater than 0.048257
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605523 16.477126
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.904527326254865
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9066 %
|
||
|
||
Double Excitation Contribution : 6.0934 %
|
||
|
||
||T1||/||T2|| : 3.9257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.933262 |
|
||
| 6 5 | 2 1 | 67 | | -0.201136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061161 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.058706 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.063395 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054367 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087673 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.072217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.193811
|
||
|
||
Printed all double excitations greater than 0.049370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237587208 14.2521997839
|
||
2 0.6226198715 16.9423485404
|
||
3 0.7995053982 21.7556485695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -107.986291865856728
|
||
@@ 2 2 -107.887430715107882
|
||
@@ 2 3 -107.710545188375491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 1.0101 %
|
||
|
||
||T1||/||T2|| : 8.9908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.913347 |
|
||
| 6 5 | 2 1 | 67 | | -0.364917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028272 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030507 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3894 % / 1.3774 %
|
||
|
||
||T1||/||T2|| : 7.4565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.971745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029604 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029425 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.032091 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029487 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4070 % / 1.2198 %
|
||
|
||
||T1||/||T2|| : 7.7764
|
||
|
||
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 | | 0.959439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026909 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026005 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.027693 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.028981 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025509
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.799505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523755 14.252087
|
||
2 0.622610 16.942078
|
||
3 0.799499 21.755485
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -107.710551211406127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 1.0101 %
|
||
|
||
||T1||/||T2|| : 8.9908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.913347 |
|
||
| 6 5 | 2 1 | 67 | | -0.364917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028272 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030507 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3894 % / 1.3774 %
|
||
|
||
||T1||/||T2|| : 7.4565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.971745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029604 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029425 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.032091 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029487 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4070 % / 1.2198 %
|
||
|
||
||T1||/||T2|| : 7.7764
|
||
|
||
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 | | 0.959440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026909 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026005 |
|
||
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.027693 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.028981 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025509
|
||
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= 0.622610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523798 14.253272
|
||
2 0.622622 16.942410
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -107.887428451637589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 1.0006 %
|
||
|
||
||T1||/||T2|| : 9.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.913457 |
|
||
| 6 5 | 2 1 | 67 | | -0.364695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028049 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030366 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026189 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3839 % / 1.3588 %
|
||
|
||
||T1||/||T2|| : 7.5087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.971824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033753 |
|
||
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.029261 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029171 |
|
||
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031931 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029242 |
|
||
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026403
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523818 14.253814
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -107.986232560540969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 0.9960 %
|
||
|
||
||T1||/||T2|| : 9.0535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.913525 |
|
||
| 6 5 | 2 1 | 67 | | -0.364588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.027944 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.030298 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026071 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.025212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6054640194 16.4755140578
|
||
2 0.6329523776 17.2235103323
|
||
3 0.8090632364 22.0157305772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.904586567195594
|
||
@@ 3 2 -107.877098209060662
|
||
@@ 3 3 -107.700987350168319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8315 %
|
||
|
||
Double Excitation Contribution : 6.1685 %
|
||
|
||
||T1||/||T2|| : 3.9002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.932892 |
|
||
| 7 5 | 2 1 | 67 | | -0.201340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.088472 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072603 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.059305 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193733
|
||
|
||
Printed all double excitations greater than 0.049673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0945 %
|
||
|
||
Double Excitation Contribution : 5.9055 %
|
||
|
||
||T1||/||T2|| : 3.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.953603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098472 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056704 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057937 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063670 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058867 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.064086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194005
|
||
|
||
Printed all double excitations greater than 0.048603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9328 %
|
||
|
||
Double Excitation Contribution : 5.0672 %
|
||
|
||
||T1||/||T2|| : 4.3284
|
||
|
||
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 | | 0.956986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.051580 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.065523 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.054851 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.067799 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045021
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.809063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605463 16.475497
|
||
2 0.632949 17.223430
|
||
3 0.809064 22.015749
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.700986685347075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8315 %
|
||
|
||
Double Excitation Contribution : 6.1685 %
|
||
|
||
||T1||/||T2|| : 3.9002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.932891 |
|
||
| 7 5 | 2 1 | 67 | | -0.201339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061958 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.088472 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072603 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054945 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.059305 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193733
|
||
|
||
Printed all double excitations greater than 0.049673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0945 %
|
||
|
||
Double Excitation Contribution : 5.9055 %
|
||
|
||
||T1||/||T2|| : 3.9917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.953598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.098471 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.056704 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057937 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063669 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058867 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.064085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194005
|
||
|
||
Printed all double excitations greater than 0.048602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9328 %
|
||
|
||
Double Excitation Contribution : 5.0672 %
|
||
|
||
||T1||/||T2|| : 4.3284
|
||
|
||
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 | | 0.956986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.051580 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.065523 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.054851 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.067798 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.047354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194867
|
||
|
||
Printed all double excitations greater than 0.045021
|
||
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= 0.632949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605513 16.476845
|
||
2 0.632989 17.224510
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.877061457803634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8981 %
|
||
|
||
Double Excitation Contribution : 6.1019 %
|
||
|
||
||T1||/||T2|| : 3.9228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.933212 |
|
||
| 7 5 | 2 1 | 67 | | -0.201165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061248 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087754 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072260 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054434 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.058764 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.193802
|
||
|
||
Printed all double excitations greater than 0.049404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1781 %
|
||
|
||
Double Excitation Contribution : 5.8219 %
|
||
|
||
||T1||/||T2|| : 4.0220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.953823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.097208 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.055996 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057456 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.063350 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.058341 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.063748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194091
|
||
|
||
Printed all double excitations greater than 0.048257
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.605513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.605523 16.477126
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.904527326254851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9066 %
|
||
|
||
Double Excitation Contribution : 6.0934 %
|
||
|
||
||T1||/||T2|| : 3.9257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.933262 |
|
||
| 7 5 | 2 1 | 67 | | -0.201136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.061161 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087673 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.072217 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054367 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.058706 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.063395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.193811
|
||
|
||
Printed all double excitations greater than 0.049370
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.803585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5237587208 14.2521997839
|
||
2 0.6226198715 16.9423485404
|
||
3 0.7995053982 21.7556485695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -107.986291865856714
|
||
@@ 3 2 -107.887430715107811
|
||
@@ 3 3 -107.710545188375491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 1.0101 %
|
||
|
||
||T1||/||T2|| : 8.9908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.913347 |
|
||
| 7 5 | 2 1 | 67 | | -0.364917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025372 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028272 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3894 % / 1.3774 %
|
||
|
||
||T1||/||T2|| : 7.4565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.971745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029604 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029487 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031685 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029425 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.032091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4070 % / 1.2198 %
|
||
|
||
||T1||/||T2|| : 7.7764
|
||
|
||
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 | | 0.959439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026005 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026909 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.027693 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.028981 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025509
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.799505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523755 14.252087
|
||
2 0.622610 16.942078
|
||
3 0.799499 21.755485
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -107.710551211406127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2119 % / 1.0101 %
|
||
|
||
||T1||/||T2|| : 8.9908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.913347 |
|
||
| 7 5 | 2 1 | 67 | | -0.364917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025372 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026430 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028272 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198774
|
||
|
||
|
||
Printed all double excitations greater than 0.022109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3894 % / 1.3774 %
|
||
|
||
||T1||/||T2|| : 7.4565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.971745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.034206 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029604 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029487 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031685 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029425 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.032091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4070 % / 1.2198 %
|
||
|
||
||T1||/||T2|| : 7.7764
|
||
|
||
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 | | 0.959440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026005 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026909 |
|
||
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.027693 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.028981 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.028737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.198367
|
||
|
||
|
||
Printed all double excitations greater than 0.025509
|
||
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= 0.622610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523798 14.253272
|
||
2 0.622622 16.942410
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -107.887428451637518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7892 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 1.0006 %
|
||
|
||
||T1||/||T2|| : 9.0329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.913457 |
|
||
| 7 5 | 2 1 | 67 | | -0.364695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025264 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026189 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028049 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3839 % / 1.3588 %
|
||
|
||
||T1||/||T2|| : 7.5087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.971824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033753 |
|
||
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.029261 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029242 |
|
||
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.031535 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029171 |
|
||
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.031931 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198250
|
||
|
||
|
||
Printed all double excitations greater than 0.026403
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523818 14.253814
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -107.986232560540969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 0.9960 %
|
||
|
||
||T1||/||T2|| : 9.0535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.913525 |
|
||
| 7 5 | 2 1 | 67 | | -0.364588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.025212 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.026071 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.027944 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.030298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198791
|
||
|
||
|
||
Printed all double excitations greater than 0.021957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.999635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8247293079 22.4420260668
|
||
2 0.8286132851 22.5477144635
|
||
3 0.9943096675 27.0565423852
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.685321278706397
|
||
@@ 4 2 -107.681437301474986
|
||
@@ 4 3 -107.515740919149223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1055 %
|
||
|
||
Double Excitation Contribution : 4.8945 %
|
||
|
||
||T1||/||T2|| : 4.4081
|
||
|
||
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 | | 0.685274 |
|
||
| 3 2 | 1 1 | 17 | | 0.685274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045909 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.050530 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.050530 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195044
|
||
|
||
Printed all double excitations greater than 0.044247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0265 %
|
||
|
||
Double Excitation Contribution : 4.9735 %
|
||
|
||
||T1||/||T2|| : 4.3711
|
||
|
||
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 | | -0.685410 |
|
||
| 3 2 | 1 1 | 17 | | 0.685410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049807 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.194963
|
||
|
||
Printed all double excitations greater than 0.044603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5405 %
|
||
|
||
Double Excitation Contribution : 12.4595 %
|
||
|
||
||T1||/||T2|| : 2.6507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.932972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.111441 |
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.071787 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.174641 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.093492 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.093492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.187126
|
||
|
||
Printed all double excitations greater than 0.070596
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.994310
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824735 22.442172
|
||
2 0.828619 22.547874
|
||
3 0.994317 27.056754
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.515733131945638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1075 %
|
||
|
||
Double Excitation Contribution : 4.8925 %
|
||
|
||
||T1||/||T2|| : 4.4090
|
||
|
||
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 | | 0.685281 |
|
||
| 3 2 | 1 1 | 17 | | 0.685281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045895 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.050513 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.050513 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.195046
|
||
|
||
Printed all double excitations greater than 0.044238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0286 %
|
||
|
||
Double Excitation Contribution : 4.9714 %
|
||
|
||
||T1||/||T2|| : 4.3721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.685418 |
|
||
| 3 2 | 1 1 | 17 | | 0.685418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049789 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.194965
|
||
|
||
Printed all double excitations greater than 0.044593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5405 %
|
||
|
||
Double Excitation Contribution : 12.4595 %
|
||
|
||
||T1||/||T2|| : 2.6507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.932972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.111440 |
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.071788 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.174642 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.093492 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.093492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.187126
|
||
|
||
Printed all double excitations greater than 0.070596
|
||
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= 0.828619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824882 22.446185
|
||
2 0.828769 22.551944
|
||
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= 0.828769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824882 22.446185
|
||
2 0.828769 22.551943
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.681281887559706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1762 %
|
||
|
||
Double Excitation Contribution : 4.8238 %
|
||
|
||
||T1||/||T2|| : 4.4419
|
||
|
||
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 | | 0.685528 |
|
||
| 3 2 | 1 1 | 17 | | 0.685528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045487 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049866 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.049866 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195117
|
||
|
||
Printed all double excitations greater than 0.043927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1006 %
|
||
|
||
Double Excitation Contribution : 4.8994 %
|
||
|
||
||T1||/||T2|| : 4.4058
|
||
|
||
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 | | -0.685678 |
|
||
| 3 2 | 1 1 | 17 | | 0.685678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049158 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.049158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.195039
|
||
|
||
Printed all double excitations greater than 0.044269
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.824882
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824887 22.446311
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.685163800073980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1775 %
|
||
|
||
Double Excitation Contribution : 4.8225 %
|
||
|
||
||T1||/||T2|| : 4.4425
|
||
|
||
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 | | 0.685533 |
|
||
| 3 2 | 1 1 | 17 | | 0.685533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.045480 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.049860 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.049860 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.045480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043920
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8165557615 22.2196125554
|
||
2 0.8298428210 22.5811718366
|
||
3 0.9861292163 26.8339409844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.693494825103741
|
||
@@ 4 2 -107.680207765599590
|
||
@@ 4 3 -107.523921370356462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3666 % / 1.1617 %
|
||
|
||
||T1||/||T2|| : 8.0272
|
||
|
||
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 | | 0.695045 |
|
||
| 3 2 | 1 1 | 17 | | 0.695045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025791 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3812 % / 1.2625 %
|
||
|
||
||T1||/||T2|| : 7.7356
|
||
|
||
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 | | -0.697404 |
|
||
| 3 2 | 1 1 | 17 | | 0.697404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.026128 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198350
|
||
|
||
|
||
Printed all double excitations greater than 0.025641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3288 % / 1.3897 %
|
||
|
||
||T1||/||T2|| : 7.5624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.983358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029600 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029557 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.032007 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029557 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.032007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026219
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.986129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.816553 22.219546
|
||
2 0.829840 22.581104
|
||
3 0.986127 26.833872
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.523923903421021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3666 % / 1.1617 %
|
||
|
||
||T1||/||T2|| : 8.0272
|
||
|
||
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 | | 0.695045 |
|
||
| 3 2 | 1 1 | 17 | | 0.695045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025791 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198466
|
||
|
||
|
||
Printed all double excitations greater than 0.024724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3563 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3812 % / 1.2625 %
|
||
|
||
||T1||/||T2|| : 7.7356
|
||
|
||
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 | | -0.697404 |
|
||
| 3 2 | 1 1 | 17 | | 0.697404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.026128 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.026128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198350
|
||
|
||
|
||
Printed all double excitations greater than 0.025641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2815 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3288 % / 1.3897 %
|
||
|
||
||T1||/||T2|| : 7.5624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.983358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029600 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029557 |
|
||
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.032007 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029557 |
|
||
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.032007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026219
|
||
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= 0.829840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.816668 22.222663
|
||
2 0.829981 22.584932
|
||
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= 0.829981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.816668 22.222669
|
||
2 0.829981 22.584937
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.680069385409951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3606 % / 1.1453 %
|
||
|
||
||T1||/||T2|| : 8.0874
|
||
|
||
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 | | 0.695120 |
|
||
| 3 2 | 1 1 | 17 | | 0.695120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025480 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198488
|
||
|
||
|
||
Printed all double excitations greater than 0.024543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3750 % / 1.2442 %
|
||
|
||
||T1||/||T2|| : 7.7949
|
||
|
||
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 | | -0.697493 |
|
||
| 3 2 | 1 1 | 17 | | 0.697493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025809 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.025809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198374
|
||
|
||
|
||
Printed all double excitations greater than 0.025449
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.816668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.816678 22.222944
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.693372397749769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3602 % / 1.1441 %
|
||
|
||
||T1||/||T2|| : 8.0917
|
||
|
||
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 | | 0.695125 |
|
||
| 3 2 | 1 1 | 17 | | 0.695125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.025462 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.025462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198490
|
||
|
||
|
||
Printed all double excitations greater than 0.024530
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6095675664 16.5871772501
|
||
2 0.6384028852 17.3718261904
|
||
3 0.7271197045 19.7859336465
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.900483020258079
|
||
@@ 5 2 -107.871647701399624
|
||
@@ 5 3 -107.782930882090227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4002 %
|
||
|
||
Double Excitation Contribution : 5.5998 %
|
||
|
||
||T1||/||T2|| : 4.1058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.726835 |
|
||
| 5 1 | 1 2 | 29 | | 0.602637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060084 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073166 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067824 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.092303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1800 %
|
||
|
||
Double Excitation Contribution : 6.8200 %
|
||
|
||
||T1||/||T2|| : 3.6963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.590746 |
|
||
| 1 5 | 2 1 | 90 | | 0.297130 |
|
||
| 5 1 | 1 2 | 29 | | 0.694964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065951 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053306 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053306 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.076304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193060
|
||
|
||
Printed all double excitations greater than 0.052230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8051 %
|
||
|
||
Double Excitation Contribution : 6.1949 %
|
||
|
||
||T1||/||T2|| : 3.8913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.911411 |
|
||
| 5 1 | 1 2 | 29 | | -0.246381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.063312 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.059442 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.059442 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.063312 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.082623 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055225 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.070517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.193706
|
||
|
||
Printed all double excitations greater than 0.049779
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.727120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609567 16.587175
|
||
2 0.638402 17.371807
|
||
3 0.727119 19.785915
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.782931579494843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4002 %
|
||
|
||
Double Excitation Contribution : 5.5998 %
|
||
|
||
||T1||/||T2|| : 4.1058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.726832 |
|
||
| 5 1 | 1 2 | 29 | | 0.602641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060085 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.073166 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067824 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.092303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.194320
|
||
|
||
Printed all double excitations greater than 0.047328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1800 %
|
||
|
||
Double Excitation Contribution : 6.8200 %
|
||
|
||
||T1||/||T2|| : 3.6963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.590749 |
|
||
| 1 5 | 2 1 | 90 | | 0.297128 |
|
||
| 5 1 | 1 2 | 29 | | 0.694962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065951 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053306 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053306 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.076305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.193060
|
||
|
||
Printed all double excitations greater than 0.052230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8051 %
|
||
|
||
Double Excitation Contribution : 6.1949 %
|
||
|
||
||T1||/||T2|| : 3.8913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 90 | | 0.911411 |
|
||
| 5 1 | 1 2 | 29 | | -0.246379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.063312 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.059442 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.059442 |
|
||
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.063312 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.082623 |
|
||
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055225 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.070517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.193706
|
||
|
||
Printed all double excitations greater than 0.049779
|
||
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= 0.638402
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609600 16.588066
|
||
2 0.638437 17.372751
|
||
|
||
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.871613730925063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4320 %
|
||
|
||
Double Excitation Contribution : 5.5680 %
|
||
|
||
||T1||/||T2|| : 4.1182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.726906 |
|
||
| 5 1 | 1 2 | 29 | | 0.602851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.059864 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.072869 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067619 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.091893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.194352
|
||
|
||
Printed all double excitations greater than 0.047193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2313 %
|
||
|
||
Double Excitation Contribution : 6.7687 %
|
||
|
||
||T1||/||T2|| : 3.7113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.590936 |
|
||
| 1 5 | 2 1 | 90 | | 0.297201 |
|
||
| 5 1 | 1 2 | 29 | | 0.695148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.065569 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.053158 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.053158 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.075742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193113
|
||
|
||
Printed all double excitations greater than 0.052034
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.609600
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609612 16.588397
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.900438192621039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4413 %
|
||
|
||
Double Excitation Contribution : 5.5587 %
|
||
|
||
||T1||/||T2|| : 4.1219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.726947 |
|
||
| 5 1 | 1 2 | 29 | | 0.602892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.059795 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.072777 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.067562 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.091782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.194362
|
||
|
||
Printed all double excitations greater than 0.047154
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
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= 0.686223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5685139590 15.4700517679
|
||
2 0.6346178429 17.2688299493
|
||
3 0.6852038289 18.6453446503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -107.941536627587240
|
||
@@ 5 2 -107.875432743730997
|
||
@@ 5 3 -107.824846757717324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2047 % / 0.8201 %
|
||
|
||
||T1||/||T2|| : 9.8278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.763095 |
|
||
| 5 1 | 1 2 | 29 | | 0.597719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004374 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011784 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008397 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006748 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010584 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008310 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 |
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004291 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008468 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006626 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015282 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004226 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012524 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013243 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007925 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013243 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007925 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006085 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010103 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012978 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005170 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006712 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009822 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019506 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004406 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007094 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004846 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008628 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016540 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005170 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008628 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016540 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006712 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009822 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019506 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004406 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007094 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004846 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010103 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012978 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013799 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008503 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013799 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008503 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006438 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010070 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008353 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010809 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004308 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005403 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007445 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006508 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005549 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011870 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012105 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004304 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005526 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008240 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005961 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008066 |
|
||
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004162 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012460 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011574 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009752 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006085 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009787 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013308 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005096 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007156 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005435 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009076 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006933 |
|
||
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005514 |
|
||
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004068 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006219 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010229 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004522 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005435 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012460 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011574 |
|
||
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004162 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013308 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005096 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007156 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009752 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006085 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009787 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009076 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006933 |
|
||
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005514 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005435 |
|
||
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004068 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006219 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010229 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004522 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005435 |
|
||
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004522 |
|
||
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.004049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4256 % / 1.6182 %
|
||
|
||
||T1||/||T2|| : 6.9231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.587182 |
|
||
| 1 5 | 2 1 | 90 | | 0.362424 |
|
||
| 5 1 | 1 2 | 29 | | 0.699352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035444 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 0.6164 %
|
||
|
||
||T1||/||T2|| : 10.9102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.618755 |
|
||
| 6 2 | 2 1 | 58 | | 0.314393 |
|
||
| 7 3 | 1 1 | 73 | | -0.618755 |
|
||
| 7 3 | 2 1 | 74 | | 0.314393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012925 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008986 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010192 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007591 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010674 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.008294 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005289 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004618 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003682 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004425 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007749 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012958 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006681 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006242 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.004513 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.006106 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.006052 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.007002 |
|
||
| 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.004210 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004618 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003682 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007749 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012958 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006681 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006242 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.004513 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.006106 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.006052 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.007002 |
|
||
| 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.004210 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004425 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010357 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.010192 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008093 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007591 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.004150 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004447 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012925 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008986 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010674 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.008294 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005289 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004682 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007854 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007854 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005686 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004820 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007430 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006585 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007430 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006585 |
|
||
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003843 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004682 |
|
||
| 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003843 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005679 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004764 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.007298 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004861 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005794 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005686 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006758 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005561 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005982 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006828 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005266 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004723 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007349 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005606 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003753 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003845 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004727 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004127 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007349 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005606 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004127 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005463 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007430 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006585 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004682 |
|
||
| 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003843 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004861 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007854 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005794 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005686 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004820 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004682 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005679 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007430 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006585 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004764 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.007298 |
|
||
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003843 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007854 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005686 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007349 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005606 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004127 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005463 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006828 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005266 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004723 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007349 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005606 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003753 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003845 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004727 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004127 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006758 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005561 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005982 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010357 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008093 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004447 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.004150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199165
|
||
|
||
|
||
Printed all double excitations greater than 0.003651
|
||
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= 0.685204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568513 15.470019
|
||
2 0.634615 17.268752
|
||
3 0.685203 18.645333
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -107.824847185246739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2047 % / 0.8201 %
|
||
|
||
||T1||/||T2|| : 9.8278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.763094 |
|
||
| 5 1 | 1 2 | 29 | | 0.597720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004374 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011785 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008397 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006748 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010584 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008310 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 |
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004291 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008468 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006626 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015282 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004226 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012524 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013243 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007925 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013243 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007925 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006085 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010104 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012978 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005170 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006712 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009822 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019506 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004406 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007094 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004846 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008628 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016540 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005170 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008628 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016540 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006712 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009822 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019506 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004406 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007094 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004846 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010104 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012978 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013799 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008503 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013799 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008503 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006438 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010070 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008353 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010809 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004308 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005403 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007445 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006508 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005549 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011870 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012105 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004303 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005526 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008240 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005961 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008066 |
|
||
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004162 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012460 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011574 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009752 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006085 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009787 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013308 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005096 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007156 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005435 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009076 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006933 |
|
||
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005514 |
|
||
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004068 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006219 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010229 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004522 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005435 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012460 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011574 |
|
||
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004162 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013308 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005096 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007156 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009752 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006085 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009787 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009076 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006933 |
|
||
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005514 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005435 |
|
||
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004068 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006219 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010229 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004522 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005435 |
|
||
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004522 |
|
||
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.004049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4256 % / 1.6182 %
|
||
|
||
||T1||/||T2|| : 6.9231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.587184 |
|
||
| 1 5 | 2 1 | 90 | | 0.362424 |
|
||
| 5 1 | 1 2 | 29 | | 0.699351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035444 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 0.6164 %
|
||
|
||
||T1||/||T2|| : 10.9102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | -0.618755 |
|
||
| 6 2 | 2 1 | 58 | | 0.314393 |
|
||
| 7 3 | 1 1 | 73 | | -0.618755 |
|
||
| 7 3 | 2 1 | 74 | | 0.314393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012925 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008986 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.010192 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007591 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010674 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.008294 |
|
||
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.005289 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.004618 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (-) 6276 | 0.003682 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004425 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007749 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012958 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006681 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006242 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (+) 6303 | 0.004513 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.006106 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.006052 |
|
||
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.007002 |
|
||
| 1 2 5 2 | 7 1 1 1 | 95 55 | (-) 6305 | -0.004210 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.004618 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (-) 8068 | 0.003682 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007749 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012958 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006681 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006242 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (+) 8095 | 0.004513 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.006106 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.006052 |
|
||
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.007002 |
|
||
| 5 3 1 3 | 19 2 2 1 | 47 71 | (-) 8097 | -0.004210 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004425 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.010357 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.010192 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008093 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007591 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.004150 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004447 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012925 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008986 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010674 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.008294 |
|
||
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.005289 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.004682 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007854 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007854 |
|
||
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.005686 |
|
||
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004820 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007430 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006585 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007430 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006585 |
|
||
| 5 2 2 1 | 3 2 1 1 | 35 2 | (-) 12998 | 0.003843 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.004682 |
|
||
| 5 2 2 1 | 25 2 1 1 | 57 2 | (-) 13020 | -0.003843 |
|
||
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | -0.005679 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004764 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.007298 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004861 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.005794 |
|
||
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.005686 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.006758 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005561 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.005982 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.006828 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005266 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004723 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007349 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.005606 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (+) 15943 | 0.003753 |
|
||
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003845 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004727 |
|
||
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.004127 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | -0.007349 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005606 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 |
|
||
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.004127 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.005463 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007430 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006585 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.004682 |
|
||
| 7 3 1 1 | 14 2 2 1 | 30 2 | (-) 19716 | -0.003843 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004861 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007854 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.005794 |
|
||
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.005686 |
|
||
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004820 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004682 |
|
||
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.005679 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007430 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006585 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004764 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.007298 |
|
||
| 5 3 3 1 | 3 2 1 1 | 43 2 | (-) 19729 | -0.003843 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007854 |
|
||
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.005686 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | -0.007349 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005606 |
|
||
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.004127 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005463 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.006828 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005266 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004723 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007349 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.005606 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (+) 23314 | 0.003753 |
|
||
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003845 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004727 |
|
||
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.004127 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.006758 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005561 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005982 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010357 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008093 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004447 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.004150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199165
|
||
|
||
|
||
Printed all double excitations greater than 0.003651
|
||
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= 0.634615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568508 15.469882
|
||
2 0.634622 17.268931
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -107.875429015229386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2040 % / 0.8181 %
|
||
|
||
||T1||/||T2|| : 9.8404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.763065 |
|
||
| 5 1 | 1 2 | 29 | | 0.597794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004369 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011752 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008383 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006737 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010573 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008305 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 |
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004281 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008460 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006623 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015234 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004212 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012515 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013209 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007917 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013209 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007917 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006082 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004876 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010091 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012970 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005305 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005166 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006709 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009813 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019486 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004404 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007092 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004845 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008613 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016513 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005166 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008613 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016513 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006709 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009813 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019486 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004404 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007092 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004845 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010091 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012970 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005305 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013771 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008497 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013771 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008497 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006419 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010053 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008345 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010802 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004300 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005397 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007441 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006507 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005547 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011842 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012095 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004291 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005516 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008228 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005952 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008057 |
|
||
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004160 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012441 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011564 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009739 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006082 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009780 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013270 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005089 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007149 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005426 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009059 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006926 |
|
||
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005503 |
|
||
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004060 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006213 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010205 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004514 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005426 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012441 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011564 |
|
||
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004160 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013270 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005089 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007149 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009739 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006082 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009780 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009059 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006926 |
|
||
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005503 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005426 |
|
||
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004060 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006213 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010205 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004514 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005426 |
|
||
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004514 |
|
||
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198975
|
||
|
||
|
||
Printed all double excitations greater than 0.004044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4237 % / 1.6117 %
|
||
|
||
||T1||/||T2|| : 6.9377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.587296 |
|
||
| 1 5 | 2 1 | 90 | | 0.362389 |
|
||
| 5 1 | 1 2 | 29 | | 0.699339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.035305 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.033222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197954
|
||
|
||
|
||
Printed all double excitations greater than 0.028533
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568506 15.469835
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -107.941544580446035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2032 % / 0.8152 %
|
||
|
||
||T1||/||T2|| : 9.8585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.763070 |
|
||
| 5 1 | 1 2 | 29 | | 0.597834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | -0.004364 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.011700 |
|
||
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008363 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | 0.006720 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | -0.010559 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008300 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | -0.005931 |
|
||
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004272 |
|
||
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.008452 |
|
||
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | 0.006622 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.015158 |
|
||
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004192 |
|
||
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012502 |
|
||
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013159 |
|
||
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.007907 |
|
||
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013159 |
|
||
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.007907 |
|
||
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.006078 |
|
||
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | 0.004875 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.010069 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.012954 |
|
||
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.005304 |
|
||
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.005163 |
|
||
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | -0.006705 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.009801 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.019459 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (+) 6524 | -0.004404 |
|
||
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | -0.007090 |
|
||
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004844 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008592 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.016473 |
|
||
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.005163 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008592 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.016473 |
|
||
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | -0.006705 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.009801 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.019459 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (+) 8316 | -0.004404 |
|
||
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | -0.007090 |
|
||
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004844 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.010069 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.012954 |
|
||
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.005304 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013734 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.008490 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013734 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.008490 |
|
||
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.006389 |
|
||
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.010031 |
|
||
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | -0.008334 |
|
||
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.010794 |
|
||
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004285 |
|
||
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | 0.005389 |
|
||
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007438 |
|
||
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | -0.006507 |
|
||
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.005546 |
|
||
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.011794 |
|
||
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.012083 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (+) 9996 | -0.004271 |
|
||
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.005500 |
|
||
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | 0.008217 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.005942 |
|
||
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.008051 |
|
||
| 6 2 1 1 | 13 2 2 1 | 29 2 | (-) 12992 | -0.004157 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012411 |
|
||
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.011546 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009718 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | 0.006075 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.009767 |
|
||
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013214 |
|
||
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005079 |
|
||
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.007138 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.005417 |
|
||
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.009034 |
|
||
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | 0.006914 |
|
||
| 5 6 2 5 | 14 2 1 1 | 46 67 | (-) 18404 | -0.005487 |
|
||
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | -0.004052 |
|
||
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | -0.006207 |
|
||
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.010172 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (+) 18421 | -0.004504 |
|
||
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.005417 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012411 |
|
||
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.011546 |
|
||
| 8 3 2 1 | 5 2 1 1 | 37 2 | (-) 19723 | -0.004157 |
|
||
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013214 |
|
||
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005079 |
|
||
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.007138 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009718 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | 0.006075 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.009767 |
|
||
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.009034 |
|
||
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | 0.006914 |
|
||
| 5 7 3 5 | 6 2 1 1 | 46 67 | (-) 25127 | -0.005487 |
|
||
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.005417 |
|
||
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | -0.004052 |
|
||
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | -0.006207 |
|
||
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.010172 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (+) 25152 | 0.004504 |
|
||
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.005417 |
|
||
| 6 8 3 5 | 1 1 1 1 | 33 47 | (+) 28935 | -0.004504 |
|
||
| 6 8 3 5 | 16 1 1 1 | 48 47 | (+) 28950 | -0.004504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.004037
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5708403716 15.5333566735
|
||
2 0.6353131966 17.2877514871
|
||
3 0.8401634750 22.8620111167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.939210215040845
|
||
@@ 6 2 -107.874737389988454
|
||
@@ 6 3 -107.669887111642069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0754 %
|
||
|
||
Double Excitation Contribution : 5.9246 %
|
||
|
||
||T1||/||T2|| : 3.9848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.219685 |
|
||
| 6 1 | 1 2 | 17 | | 0.903145 |
|
||
| 6 1 | 2 2 | 18 | | -0.264060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080783 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052971 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067897 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.058001 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.059454 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.053649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.193985
|
||
|
||
Printed all double excitations greater than 0.048681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4082 %
|
||
|
||
Double Excitation Contribution : 5.5918 %
|
||
|
||
||T1||/||T2|| : 4.1089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.939304 |
|
||
| 6 1 | 1 2 | 17 | | -0.196686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.062217 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.057044 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.063011 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.058178 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.059387 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.074978 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.056582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194328
|
||
|
||
Printed all double excitations greater than 0.047294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4705 %
|
||
|
||
Double Excitation Contribution : 5.5295 %
|
||
|
||
||T1||/||T2|| : 4.1334
|
||
|
||
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 | 33 | | 0.960895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053454 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.078887 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.051572 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047598 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.069603 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194392
|
||
|
||
Printed all double excitations greater than 0.047030
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.840163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570839 15.533311
|
||
2 0.635311 17.287686
|
||
3 0.840163 22.862007
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.669887254767019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0754 %
|
||
|
||
Double Excitation Contribution : 5.9246 %
|
||
|
||
||T1||/||T2|| : 3.9848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.219688 |
|
||
| 6 1 | 1 2 | 17 | | 0.903144 |
|
||
| 6 1 | 2 2 | 18 | | -0.264060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080783 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052971 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067897 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.058001 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.059454 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.053649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.193985
|
||
|
||
Printed all double excitations greater than 0.048681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4082 %
|
||
|
||
Double Excitation Contribution : 5.5918 %
|
||
|
||
||T1||/||T2|| : 4.1089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.939304 |
|
||
| 6 1 | 1 2 | 17 | | -0.196684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.062217 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.057044 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.063011 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.058178 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.059387 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.074978 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.056582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194328
|
||
|
||
Printed all double excitations greater than 0.047294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4705 %
|
||
|
||
Double Excitation Contribution : 5.5295 %
|
||
|
||
||T1||/||T2|| : 4.1334
|
||
|
||
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 | 33 | | 0.960895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053454 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.078887 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.051572 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.047598 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.069603 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194392
|
||
|
||
Printed all double excitations greater than 0.047030
|
||
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= 0.635311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570886 15.534596
|
||
2 0.635331 17.288224
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.874720013060994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1485 %
|
||
|
||
Double Excitation Contribution : 5.8515 %
|
||
|
||
||T1||/||T2|| : 4.0112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.220072 |
|
||
| 6 1 | 1 2 | 17 | | 0.903471 |
|
||
| 6 1 | 2 2 | 18 | | -0.263997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.080093 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052464 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067551 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.057683 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.058917 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194060
|
||
|
||
Printed all double excitations greater than 0.048380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4935 %
|
||
|
||
Double Excitation Contribution : 5.5065 %
|
||
|
||
||T1||/||T2|| : 4.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.939721 |
|
||
| 6 1 | 1 2 | 17 | | -0.196856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.061843 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.056458 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.062612 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.057542 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058682 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.073907 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.055938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194416
|
||
|
||
Printed all double excitations greater than 0.046932
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.570886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570902 15.535025
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.939148912887575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1689 %
|
||
|
||
Double Excitation Contribution : 5.8311 %
|
||
|
||
||T1||/||T2|| : 4.0186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.220121 |
|
||
| 6 1 | 1 2 | 17 | | 0.903570 |
|
||
| 6 1 | 2 2 | 18 | | -0.263995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.079904 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.052330 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.067455 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.057594 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.058759 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.052621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194081
|
||
|
||
Printed all double excitations greater than 0.048295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.837668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5244118333 14.2699718798
|
||
2 0.6290670467 17.1177851006
|
||
3 0.8332152726 22.6729409115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -107.985638753330420
|
||
@@ 6 2 -107.880983539954030
|
||
@@ 6 3 -107.676835314046500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.0279 %
|
||
|
||
||T1||/||T2|| : 8.7598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.913104 |
|
||
| 6 1 | 2 2 | 18 | | -0.365582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028473 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024914 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030627 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023766 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.025010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 1.3704 %
|
||
|
||
||T1||/||T2|| : 7.7495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.976515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032028 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029733 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032261 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029551 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.044356 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4396 % / 1.3202 %
|
||
|
||
||T1||/||T2|| : 7.4716
|
||
|
||
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 | 33 | | 0.952297 |
|
||
| 6 1 | 2 2 | 18 | | -0.205127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.030019 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031901 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.029429 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.035329 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
|
||
Printed all double excitations greater than 0.026532
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524406 14.269819
|
||
2 0.629058 17.117529
|
||
3 0.833207 22.672712
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -107.676843743351625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.0279 %
|
||
|
||
||T1||/||T2|| : 8.7598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.913104 |
|
||
| 6 1 | 2 2 | 18 | | -0.365581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028473 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024914 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030627 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023766 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.025010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 1.3704 %
|
||
|
||
||T1||/||T2|| : 7.7495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.976514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032028 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029733 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032261 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029551 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.044356 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4396 % / 1.3202 %
|
||
|
||
||T1||/||T2|| : 7.4716
|
||
|
||
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 | 33 | | 0.952297 |
|
||
| 6 1 | 2 2 | 18 | | -0.205130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.030019 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031901 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.029429 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.035329 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
|
||
Printed all double excitations greater than 0.026532
|
||
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= 0.629058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524458 14.271230
|
||
2 0.629053 17.117400
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -107.880997679705715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2558 % / 1.0162 %
|
||
|
||
||T1||/||T2|| : 8.8102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.913234 |
|
||
| 6 1 | 2 2 | 18 | | -0.365375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028229 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024798 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030473 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023537 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.024654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2637 % / 1.3499 %
|
||
|
||
||T1||/||T2|| : 7.8086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.976591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.031840 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.029433 |
|
||
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032061 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029237 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043771 |
|
||
| 8 5 3 5 | 5 9 1 1 | 65 93 | (-) 17016 | -0.025445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025405
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524483 14.271901
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -107.985567860690509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2545 % / 1.0110 %
|
||
|
||
||T1||/||T2|| : 8.8329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.913299 |
|
||
| 6 1 | 2 2 | 18 | | -0.365295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.028122 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.024745 |
|
||
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030404 |
|
||
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023442 |
|
||
| 2 1 5 1 | 9 22 1 1 | 77 22 | (-) 11135 | -0.024497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198730
|
||
|
||
|
||
Printed all double excitations greater than 0.022499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5708403716 15.5333566735
|
||
2 0.6353131966 17.2877514871
|
||
3 0.8401634750 22.8620111167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.939210215040831
|
||
@@ 7 2 -107.874737389988383
|
||
@@ 7 3 -107.669887111641927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0754 %
|
||
|
||
Double Excitation Contribution : 5.9246 %
|
||
|
||
||T1||/||T2|| : 3.9848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.219685 |
|
||
| 7 1 | 1 2 | 17 | | 0.903145 |
|
||
| 7 1 | 2 2 | 18 | | -0.264060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052971 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080783 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.059454 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.058001 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067897 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.053649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.193985
|
||
|
||
Printed all double excitations greater than 0.048681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4082 %
|
||
|
||
Double Excitation Contribution : 5.5918 %
|
||
|
||
||T1||/||T2|| : 4.1089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.939304 |
|
||
| 7 1 | 1 2 | 17 | | -0.196686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.063011 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.059387 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.058178 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.062217 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.057044 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.074978 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.056582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194328
|
||
|
||
Printed all double excitations greater than 0.047294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4705 %
|
||
|
||
Double Excitation Contribution : 5.5295 %
|
||
|
||
||T1||/||T2|| : 4.1334
|
||
|
||
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 | 41 | | 0.960895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047598 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.069603 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.051572 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053454 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061117 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.078887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194392
|
||
|
||
Printed all double excitations greater than 0.047030
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.840163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570839 15.533311
|
||
2 0.635311 17.287686
|
||
3 0.840163 22.862007
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.669887254766920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0754 %
|
||
|
||
Double Excitation Contribution : 5.9246 %
|
||
|
||
||T1||/||T2|| : 3.9848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.219688 |
|
||
| 7 1 | 1 2 | 17 | | 0.903144 |
|
||
| 7 1 | 2 2 | 18 | | -0.264060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052971 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080783 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.059454 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.058001 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067897 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.053649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.193985
|
||
|
||
Printed all double excitations greater than 0.048681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4082 %
|
||
|
||
Double Excitation Contribution : 5.5918 %
|
||
|
||
||T1||/||T2|| : 4.1089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.939304 |
|
||
| 7 1 | 1 2 | 17 | | -0.196684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.063011 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.059387 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.058178 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.062217 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.057044 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.074978 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.056582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.194328
|
||
|
||
Printed all double excitations greater than 0.047294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4705 %
|
||
|
||
Double Excitation Contribution : 5.5295 %
|
||
|
||
||T1||/||T2|| : 4.1334
|
||
|
||
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 | 41 | | 0.960895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049037 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.047598 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.069603 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.051572 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053454 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061117 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.078887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.194392
|
||
|
||
Printed all double excitations greater than 0.047030
|
||
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= 0.635311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570886 15.534596
|
||
2 0.635331 17.288224
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.874720013060923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1485 %
|
||
|
||
Double Excitation Contribution : 5.8515 %
|
||
|
||
||T1||/||T2|| : 4.0112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.220072 |
|
||
| 7 1 | 1 2 | 17 | | 0.903471 |
|
||
| 7 1 | 2 2 | 18 | | -0.263997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052464 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.080093 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.058917 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.057683 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067551 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194060
|
||
|
||
Printed all double excitations greater than 0.048380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4935 %
|
||
|
||
Double Excitation Contribution : 5.5065 %
|
||
|
||
||T1||/||T2|| : 4.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.939721 |
|
||
| 7 1 | 1 2 | 17 | | -0.196856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.062612 |
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058682 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.057542 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.061843 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.056458 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.073907 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.055938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194416
|
||
|
||
Printed all double excitations greater than 0.046932
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.570886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.570902 15.535025
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.939148912887561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1689 %
|
||
|
||
Double Excitation Contribution : 5.8311 %
|
||
|
||
||T1||/||T2|| : 4.0186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.220121 |
|
||
| 7 1 | 1 2 | 17 | | 0.903570 |
|
||
| 7 1 | 2 2 | 18 | | -0.263995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.052330 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.079904 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.058759 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.057594 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.067455 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.052621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194081
|
||
|
||
Printed all double excitations greater than 0.048295
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.837668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5244118333 14.2699718798
|
||
2 0.6290670467 17.1177851006
|
||
3 0.8332152726 22.6729409115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -107.985638753330406
|
||
@@ 7 2 -107.880983539953959
|
||
@@ 7 3 -107.676835314046656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.0279 %
|
||
|
||
||T1||/||T2|| : 8.7598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.913104 |
|
||
| 7 1 | 2 2 | 18 | | -0.365582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028473 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023766 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030627 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024914 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 1.3704 %
|
||
|
||
||T1||/||T2|| : 7.7495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.976515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032261 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029551 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032028 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029733 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.044356 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4396 % / 1.3202 %
|
||
|
||
||T1||/||T2|| : 7.4716
|
||
|
||
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 | 41 | | 0.952297 |
|
||
| 7 1 | 2 2 | 18 | | -0.205127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031901 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.029429 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.035329 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030489 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.030019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
|
||
Printed all double excitations greater than 0.026532
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833215
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524406 14.269819
|
||
2 0.629058 17.117529
|
||
3 0.833207 22.672712
|
||
|
||
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -107.676843743351597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2586 % / 1.0279 %
|
||
|
||
||T1||/||T2|| : 8.7598
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.913104 |
|
||
| 7 1 | 2 2 | 18 | | -0.365581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028473 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023766 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030627 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024914 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.025010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198709
|
||
|
||
|
||
Printed all double excitations greater than 0.022684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2675 % / 1.3704 %
|
||
|
||
||T1||/||T2|| : 7.7495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.976514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032261 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029551 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032028 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029733 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.044356 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198355
|
||
|
||
|
||
Printed all double excitations greater than 0.025596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4396 % / 1.3202 %
|
||
|
||
||T1||/||T2|| : 7.4716
|
||
|
||
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 | 41 | | 0.952297 |
|
||
| 7 1 | 2 2 | 18 | | -0.205130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031901 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.029429 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.035329 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030489 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.030019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
|
||
Printed all double excitations greater than 0.026532
|
||
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= 0.629058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524458 14.271230
|
||
2 0.629053 17.117400
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -107.880997679705644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7281 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2558 % / 1.0162 %
|
||
|
||
||T1||/||T2|| : 8.8102
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.913234 |
|
||
| 7 1 | 2 2 | 18 | | -0.365375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028229 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023537 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030473 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024798 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.024654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3864 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2637 % / 1.3499 %
|
||
|
||
||T1||/||T2|| : 7.8086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.976591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032061 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029237 |
|
||
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.031840 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.029433 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043771 |
|
||
| 5 5 3 5 | 25 9 1 1 | 65 93 | (-) 21498 | -0.025445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198380
|
||
|
||
|
||
Printed all double excitations greater than 0.025405
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524458
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524483 14.271901
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -107.985567860690509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2545 % / 1.0110 %
|
||
|
||
||T1||/||T2|| : 8.8329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.913299 |
|
||
| 7 1 | 2 2 | 18 | | -0.365295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.028122 |
|
||
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023442 |
|
||
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030404 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.024745 |
|
||
| 3 1 5 1 | 9 22 1 1 | 77 22 | (-) 15617 | -0.024497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198730
|
||
|
||
|
||
Printed all double excitations greater than 0.022499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
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= 1.000324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7447529897 20.2657597439
|
||
2 0.7478798699 20.3508464814
|
||
3 0.9994155395 27.1954802301
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.765297596931390
|
||
@@ 8 2 -107.762170716766775
|
||
@@ 8 3 -107.510635047139374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7628 %
|
||
|
||
Double Excitation Contribution : 3.2372 %
|
||
|
||
||T1||/||T2|| : 5.4673
|
||
|
||
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 | 33 | | 0.644415 |
|
||
| 6 3 | 2 1 | 34 | | -0.257119 |
|
||
| 7 2 | 1 1 | 17 | | -0.644415 |
|
||
| 7 2 | 2 1 | 18 | | 0.257119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008134 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008527 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012135 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008403 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009871 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011238 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008403 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009492 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008403 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009492 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009871 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008134 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008527 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012135 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011238 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008403 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015156 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013727 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008106 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016505 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010236 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015001 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015156 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013727 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008106 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015195 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009473 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016138 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016505 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010236 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015292 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010746 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015292 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010746 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009388 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007427 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009388 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007427 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008644 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007509 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008106 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016505 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016505 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010236 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.015001 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015156 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013727 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015195 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015156 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013727 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009473 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016138 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008106 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010236 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015292 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010746 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007427 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015292 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010746 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009388 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007427 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009388 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008644 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007509 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008134 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007868 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008527 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014129 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008403 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010351 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024370 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012646 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013752 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026058 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019120 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012135 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014217 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016529 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008403 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024960 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008336 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.020022 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009492 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009264 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009598 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007451 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012033 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.031049 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018109 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008134 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007868 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008527 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013752 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008403 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031049 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018109 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014129 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026058 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019120 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012135 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014217 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016529 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008403 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010351 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024960 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008336 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020022 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009492 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009264 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009598 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007451 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012033 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024370 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196736
|
||
|
||
Printed all double excitations greater than 0.007197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4778 %
|
||
|
||
Double Excitation Contribution : 4.5222 %
|
||
|
||
||T1||/||T2|| : 4.5949
|
||
|
||
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 | 33 | | 0.646836 |
|
||
| 6 3 | 2 1 | 34 | | -0.238983 |
|
||
| 7 2 | 1 1 | 17 | | 0.646836 |
|
||
| 7 2 | 2 1 | 18 | | -0.238983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058794 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195425
|
||
|
||
Printed all double excitations greater than 0.042531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7177 %
|
||
|
||
Double Excitation Contribution : 6.2823 %
|
||
|
||
||T1||/||T2|| : 3.8624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.963019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.056757 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.061850 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.061850 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.057656 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.056757 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.064306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.193616
|
||
|
||
Printed all double excitations greater than 0.050129
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.999416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744753 20.265766
|
||
2 0.747881 20.350866
|
||
3 0.999416 27.195482
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.510634981685911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7628 %
|
||
|
||
Double Excitation Contribution : 3.2372 %
|
||
|
||
||T1||/||T2|| : 5.4673
|
||
|
||
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 | 33 | | 0.644415 |
|
||
| 6 3 | 2 1 | 34 | | -0.257119 |
|
||
| 7 2 | 1 1 | 17 | | -0.644415 |
|
||
| 7 2 | 2 1 | 18 | | 0.257119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008134 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008527 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012135 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008403 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009871 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011238 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008403 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009492 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008403 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009492 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009871 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008134 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008527 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012135 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011238 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008403 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015156 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013727 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008106 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016505 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010236 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015001 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015156 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013727 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008106 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015195 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009473 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016138 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016505 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010236 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015292 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010746 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015292 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010746 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009388 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007427 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009388 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007427 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008644 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007509 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008106 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016505 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016505 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010236 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.015001 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015156 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013727 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015195 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015156 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013727 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009473 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016138 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008106 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010236 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015292 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010746 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007427 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015292 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010746 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009388 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007427 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009388 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008644 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007509 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008134 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007868 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008527 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014129 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008403 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010351 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024370 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012646 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013752 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.026058 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019120 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012135 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014217 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016529 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008403 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024960 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008336 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.020022 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009492 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009264 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009598 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007451 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012033 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.031049 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018109 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008134 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007868 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008527 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013752 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008403 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.031049 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018109 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014129 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026058 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019120 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012135 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014217 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016529 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008403 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010351 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024960 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008336 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.020022 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009492 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009264 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009598 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007451 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012033 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024370 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.196736
|
||
|
||
Printed all double excitations greater than 0.007197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4778 %
|
||
|
||
Double Excitation Contribution : 4.5222 %
|
||
|
||
||T1||/||T2|| : 4.5949
|
||
|
||
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 | 33 | | 0.646836 |
|
||
| 6 3 | 2 1 | 34 | | -0.238983 |
|
||
| 7 2 | 1 1 | 17 | | 0.646836 |
|
||
| 7 2 | 2 1 | 18 | | -0.238983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058794 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195425
|
||
|
||
Printed all double excitations greater than 0.042531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7177 %
|
||
|
||
Double Excitation Contribution : 6.2823 %
|
||
|
||
||T1||/||T2|| : 3.8624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.963019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.056757 |
|
||
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | -0.061850 |
|
||
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | -0.061850 |
|
||
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.057656 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.056757 |
|
||
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.064306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.193616
|
||
|
||
Printed all double excitations greater than 0.050129
|
||
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= 0.747881
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744944 20.270964
|
||
2 0.748191 20.359313
|
||
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= 0.748191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744944 20.270962
|
||
2 0.748191 20.359307
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.761859796771120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8031 %
|
||
|
||
Double Excitation Contribution : 3.1969 %
|
||
|
||
||T1||/||T2|| : 5.5028
|
||
|
||
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 | 33 | | 0.644595 |
|
||
| 6 3 | 2 1 | 34 | | -0.257057 |
|
||
| 7 2 | 1 1 | 17 | | -0.644595 |
|
||
| 7 2 | 2 1 | 18 | | 0.257057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008105 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008516 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012049 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008395 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009838 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011183 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008395 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009452 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008395 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009452 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009838 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008105 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008516 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012049 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011183 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008395 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015094 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013715 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008088 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016391 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010193 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014819 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015094 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013715 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008088 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015042 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009403 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016081 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016391 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010193 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015217 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010712 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015217 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010712 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009373 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007418 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009373 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007418 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008597 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007503 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008088 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016391 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016391 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010193 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.014819 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015094 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013715 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015042 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015094 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013715 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009403 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016081 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008088 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010193 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015217 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010712 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007418 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015217 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010712 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009373 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007418 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009373 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008597 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007503 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008105 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007840 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008516 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014064 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008395 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010352 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023966 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012587 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013677 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.025544 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018774 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012049 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014113 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016445 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008395 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024487 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008249 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.019889 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009452 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009187 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009578 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007445 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012019 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.030610 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018026 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008105 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007840 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008516 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013677 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008395 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.030610 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018026 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014064 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.025544 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018774 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012049 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014113 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016445 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008395 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010352 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024487 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008249 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.019889 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009452 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009187 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009578 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007445 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012019 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023966 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.007152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5554 %
|
||
|
||
Double Excitation Contribution : 4.4446 %
|
||
|
||
||T1||/||T2|| : 4.6367
|
||
|
||
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 | 33 | | 0.647145 |
|
||
| 6 3 | 2 1 | 34 | | -0.238960 |
|
||
| 7 2 | 1 1 | 17 | | 0.647145 |
|
||
| 7 2 | 2 1 | 18 | | -0.238960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.057734 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.057734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.195505
|
||
|
||
Printed all double excitations greater than 0.042165
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.744944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.744945 20.270988
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.765105446134811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8031 %
|
||
|
||
Double Excitation Contribution : 3.1969 %
|
||
|
||
||T1||/||T2|| : 5.5028
|
||
|
||
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 | 33 | | 0.644595 |
|
||
| 6 3 | 2 1 | 34 | | -0.257057 |
|
||
| 7 2 | 1 1 | 17 | | -0.644595 |
|
||
| 7 2 | 2 1 | 18 | | 0.257057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008105 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008516 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012049 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008395 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009838 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.011183 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008395 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.009452 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008395 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.009452 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009838 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008105 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008516 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012049 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011183 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008395 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015094 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013715 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.008088 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016391 |
|
||
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.010193 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014819 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015094 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013715 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.008088 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.015042 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009403 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.016081 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016391 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.010193 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015217 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.010712 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015217 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010712 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009373 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.007418 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009373 |
|
||
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | -0.007418 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008597 |
|
||
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007503 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.008088 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016391 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016391 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.010193 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.014819 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015094 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013715 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015042 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015094 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013715 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009403 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.016081 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.008088 |
|
||
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.010193 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015217 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010712 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.007418 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015217 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.010712 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009373 |
|
||
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | -0.007418 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009373 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008597 |
|
||
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007503 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008105 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007840 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008516 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014064 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008395 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010352 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.023966 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012587 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013677 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.025544 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018774 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012049 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.014113 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.016445 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008395 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.024487 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008249 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.019889 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009452 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009187 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.009578 |
|
||
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.007445 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.012019 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.030610 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018026 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008105 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007840 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008516 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013677 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008395 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.030610 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018026 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.014064 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.025544 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018774 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012049 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.014113 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016445 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008395 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010352 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.024487 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008249 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.019889 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009452 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009187 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.009578 |
|
||
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.007445 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.012019 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.023966 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.012587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.007152
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.986842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7160432324 19.4845275071
|
||
2 0.7402895262 20.1443027237
|
||
3 0.9842053181 26.7815890515
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -107.794007354244258
|
||
@@ 8 2 -107.769761060428237
|
||
@@ 8 3 -107.525845268548565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1962 % / 0.6836 %
|
||
|
||
||T1||/||T2|| : 10.6145
|
||
|
||
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 | 33 | | 0.635088 |
|
||
| 6 3 | 2 1 | 34 | | -0.290496 |
|
||
| 7 2 | 1 1 | 17 | | 0.635088 |
|
||
| 7 2 | 2 1 | 18 | | -0.290496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004054 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004054 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008886 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007669 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007488 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006866 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004333 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005677 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004927 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005676 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007439 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004841 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007892 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007659 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004823 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008010 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004435 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004691 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007440 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005200 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004358 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003964 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003811 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007167 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005039 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004567 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003964 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007659 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004823 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005677 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004927 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005676 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007439 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007488 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006866 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004841 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007892 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004333 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007167 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005039 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007440 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005200 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004358 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003964 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003811 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004567 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008010 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004435 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004691 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003964 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004183 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004809 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003842 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004233 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007148 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004511 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011589 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006148 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006550 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.010127 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011909 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005907 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009052 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006056 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004439 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006836 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006567 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007730 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004262 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011567 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003940 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009450 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004878 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004504 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004635 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005817 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014806 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007723 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004183 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004809 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003842 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004233 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007669 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006550 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004262 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014806 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007723 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007148 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.010127 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011909 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005907 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009052 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006056 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004439 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006836 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006567 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007730 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004511 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011567 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003940 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009450 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004878 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004504 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004635 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005817 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008886 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011589 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199118
|
||
|
||
|
||
Printed all double excitations greater than 0.003752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2420 % / 1.1623 %
|
||
|
||
||T1||/||T2|| : 8.3793
|
||
|
||
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 | 33 | | -0.649006 |
|
||
| 6 3 | 2 1 | 34 | | 0.262986 |
|
||
| 7 2 | 1 1 | 17 | | 0.649006 |
|
||
| 7 2 | 2 1 | 18 | | -0.262986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030529 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2403 % / 2.7718 %
|
||
|
||
||T1||/||T2|| : 5.6745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.974195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.038025 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.065440 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.038025 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.065440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.196965
|
||
|
||
|
||
Printed all double excitations greater than 0.034711
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.984205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716042 19.484484
|
||
2 0.740289 20.144280
|
||
3 0.984202 26.781506
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -107.525848332124184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1962 % / 0.6836 %
|
||
|
||
||T1||/||T2|| : 10.6145
|
||
|
||
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 | 33 | | 0.635088 |
|
||
| 6 3 | 2 1 | 34 | | -0.290496 |
|
||
| 7 2 | 1 1 | 17 | | 0.635088 |
|
||
| 7 2 | 2 1 | 18 | | -0.290496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004054 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004054 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008886 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007669 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007488 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006866 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004333 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005677 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004927 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005676 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007439 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004841 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007892 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007659 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004823 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.008010 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004435 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004691 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007440 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005200 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004358 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003964 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003811 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007167 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005039 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004567 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003964 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007659 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004823 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005677 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004927 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005676 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007439 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007488 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006866 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004841 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007892 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004333 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007167 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005039 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007440 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005200 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004358 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003964 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003811 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004567 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.008010 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004435 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004691 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003964 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004183 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004809 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003842 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004233 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007148 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004511 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011589 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006148 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006550 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.010127 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011909 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005907 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.009052 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006056 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004439 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006836 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006567 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007730 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004262 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011567 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003940 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009450 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004878 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004504 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004635 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005817 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014806 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007723 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004183 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004809 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003842 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004233 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007669 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006550 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004262 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014806 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007723 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007148 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.010127 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011909 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005907 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.009052 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006056 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004439 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006836 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006567 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007730 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004511 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011567 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003940 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009450 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004878 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004504 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004635 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005817 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008886 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011589 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199118
|
||
|
||
|
||
Printed all double excitations greater than 0.003752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2420 % / 1.1623 %
|
||
|
||
||T1||/||T2|| : 8.3793
|
||
|
||
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 | 33 | | -0.649006 |
|
||
| 6 3 | 2 1 | 34 | | 0.262986 |
|
||
| 7 2 | 1 1 | 17 | | 0.649006 |
|
||
| 7 2 | 2 1 | 18 | | -0.262986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030529 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9879 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2403 % / 2.7718 %
|
||
|
||
||T1||/||T2|| : 5.6745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | 0.974195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.038025 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.065440 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.038025 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.065440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.196965
|
||
|
||
|
||
Printed all double excitations greater than 0.034711
|
||
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= 0.740289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716158 19.487658
|
||
2 0.740611 20.153044
|
||
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= 0.740611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716158 19.487662
|
||
2 0.740611 20.153046
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -107.769439762545971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1320 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 0.6752 %
|
||
|
||
||T1||/||T2|| : 10.6867
|
||
|
||
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 | 33 | | 0.635145 |
|
||
| 6 3 | 2 1 | 34 | | -0.290442 |
|
||
| 7 2 | 1 1 | 17 | | 0.635145 |
|
||
| 7 2 | 2 1 | 18 | | -0.290442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004042 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004042 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008732 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007630 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007455 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006858 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004322 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003743 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005605 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004903 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005669 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007367 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004808 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007863 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007602 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004799 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007836 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004385 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004658 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007387 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005168 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004342 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003961 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003800 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007128 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005019 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004558 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003741 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003943 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007602 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004799 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005605 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004903 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005669 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007367 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007455 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006858 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004808 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007863 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004322 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003743 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007128 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005019 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003741 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007387 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005168 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004342 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003961 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003800 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004558 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007836 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004385 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004658 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003943 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004167 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004791 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003829 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004227 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007117 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004512 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011408 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006118 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006518 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009897 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011691 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005786 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008896 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006011 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004405 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006788 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006529 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007694 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004257 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011359 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003896 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009391 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004854 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004467 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004624 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005809 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014608 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007687 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004167 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004791 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003829 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004227 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007630 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006518 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004257 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014608 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007687 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007117 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.009897 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011691 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005786 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008896 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006011 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004405 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006788 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006529 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007694 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004512 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011359 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003896 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009391 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004854 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004467 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004624 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005809 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008732 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011408 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.003727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2377 % / 1.1417 %
|
||
|
||
||T1||/||T2|| : 8.4553
|
||
|
||
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 | 33 | | -0.649134 |
|
||
| 6 3 | 2 1 | 34 | | 0.262905 |
|
||
| 7 2 | 1 1 | 17 | | 0.649134 |
|
||
| 7 2 | 2 1 | 18 | | -0.262905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.029977 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.029977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.023490
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.716158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.716172 19.488030
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -107.793878654190948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1925 % / 0.6746 %
|
||
|
||
||T1||/||T2|| : 10.6925
|
||
|
||
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 | 33 | | 0.635151 |
|
||
| 6 3 | 2 1 | 34 | | -0.290433 |
|
||
| 7 2 | 1 1 | 17 | | 0.635151 |
|
||
| 7 2 | 2 1 | 18 | | -0.290433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004040 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004040 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008720 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007624 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007451 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006858 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004322 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.003742 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.005601 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004900 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005669 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.007363 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004806 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007861 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007599 |
|
||
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004799 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.007827 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004385 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004658 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.007382 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005167 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004341 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | -0.003959 |
|
||
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003800 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007124 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.005019 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004558 |
|
||
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003741 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003942 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007599 |
|
||
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004799 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.005601 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004900 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005669 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.007363 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007451 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006858 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004806 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007861 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004322 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.003742 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007124 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.005019 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003741 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.007382 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005167 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004341 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003959 |
|
||
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003800 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004558 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.007827 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004385 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004658 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003942 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004165 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.004787 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | -0.003826 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004226 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007113 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004512 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.011393 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.006114 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.006513 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009885 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011676 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005779 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008887 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006010 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | -0.004401 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.006784 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006525 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007690 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004256 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011347 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003892 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.009386 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004852 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004460 |
|
||
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.004623 |
|
||
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | -0.005808 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014591 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.007683 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004165 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004787 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003826 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004226 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007624 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006513 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004256 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014591 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.007683 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007113 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.009885 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011676 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005779 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008887 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006010 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.004401 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.006784 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006525 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007690 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004512 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011347 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003892 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.009386 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004852 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004460 |
|
||
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.004623 |
|
||
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.005808 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008720 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.011393 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.006114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199131
|
||
|
||
|
||
Printed all double excitations greater than 0.003725
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
Total MP2 energy: -108.4899414991
|
||
Total CC2 energy: -108.4913545120
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6368340 | 17.32914 | 139768.917 | 95.78 |
|
||
| ^1Ag | 2 | 0.6461738 | 17.58328 | 141818.746 | 96.57 |
|
||
| ^1Ag | 3 | 0.7267332 | 19.77542 | 159499.505 | 95.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5704579 | 15.52295 | 125201.044 | 99.27 |
|
||
| ^3Ag | 2 | 0.6318962 | 17.19477 | 138685.187 | 98.52 |
|
||
| ^3Ag | 3 | 0.7154753 | 19.46907 | 157028.684 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6095668 | 16.58716 | 133784.453 | 96.34 |
|
||
| ^1B3u | 2 | 0.6346155 | 17.26877 | 139282.005 | 96.01 |
|
||
| ^1B3u | 3 | 0.8163939 | 22.21521 | 179177.758 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5257808 | 14.30722 | 115395.542 | 99.19 |
|
||
| ^3B3u | 2 | 0.6247431 | 17.00013 | 137115.268 | 98.76 |
|
||
| ^3B3u | 3 | 0.8064537 | 21.94472 | 176996.134 | 98.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6095668 | 16.58716 | 133784.453 | 96.34 |
|
||
| ^1B2u | 2 | 0.6346155 | 17.26877 | 139282.005 | 96.01 |
|
||
| ^1B2u | 3 | 0.8163939 | 22.21521 | 179177.758 | 96.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5257808 | 14.30722 | 115395.542 | 99.19 |
|
||
| ^3B2u | 2 | 0.6247431 | 17.00013 | 137115.268 | 98.76 |
|
||
| ^3B2u | 3 | 0.8064537 | 21.94472 | 176996.134 | 98.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8326953 | 22.65879 | 182755.482 | 96.84 |
|
||
| ^1B1g | 2 | 0.8371548 | 22.78014 | 183734.241 | 96.91 |
|
||
| ^1B1g | 3 | 1.0079209 | 27.42692 | 221213.065 | 96.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8244158 | 22.43349 | 180938.349 | 99.00 |
|
||
| ^3B1g | 2 | 0.8381873 | 22.80824 | 183960.845 | 98.92 |
|
||
| ^3B1g | 3 | 0.9928886 | 27.01787 | 217913.863 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6128066 | 16.67532 | 134495.497 | 96.36 |
|
||
| ^1B1u | 2 | 0.6371417 | 17.33751 | 139836.442 | 95.33 |
|
||
| ^1B1u | 3 | 0.7258714 | 19.75196 | 159310.349 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5708470 | 15.53354 | 125286.436 | 99.30 |
|
||
| ^3B1u | 2 | 0.6336153 | 17.24155 | 139062.489 | 98.47 |
|
||
| ^3B1u | 3 | 0.6913258 | 18.81193 | 151728.464 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5743478 | 15.62880 | 126054.773 | 96.25 |
|
||
| ^1B2g | 2 | 0.6362204 | 17.31244 | 139634.245 | 96.39 |
|
||
| ^1B2g | 3 | 0.8455576 | 23.00879 | 185578.437 | 96.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5271618 | 14.34480 | 115698.651 | 99.11 |
|
||
| ^3B2g | 2 | 0.6308967 | 17.16757 | 138465.823 | 98.90 |
|
||
| ^3B2g | 3 | 0.8377117 | 22.79530 | 183856.470 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5743478 | 15.62880 | 126054.773 | 96.25 |
|
||
| ^1B3g | 2 | 0.6362204 | 17.31244 | 139634.245 | 96.39 |
|
||
| ^1B3g | 3 | 0.8455576 | 23.00879 | 185578.437 | 96.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5271618 | 14.34480 | 115698.651 | 99.11 |
|
||
| ^3B3g | 2 | 0.6308967 | 17.16757 | 138465.823 | 98.90 |
|
||
| ^3B3g | 3 | 0.8377117 | 22.79530 | 183856.470 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7509706 | 20.43495 | 164818.997 | 97.75 |
|
||
| ^1Au | 2 | 0.7578015 | 20.62083 | 166318.199 | 97.46 |
|
||
| ^1Au | 3 | 1.0060785 | 27.37679 | 220808.700 | 96.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7214320 | 19.63116 | 158336.011 | 99.36 |
|
||
| ^3Au | 2 | 0.7513161 | 20.44435 | 164894.831 | 99.18 |
|
||
| ^3Au | 3 | 0.9945023 | 27.06178 | 218268.028 | 99.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.8545204623
|
||
2 ^1Ag -107.8451807541
|
||
3 ^1Ag -107.7646212880
|
||
1 ^3Ag -107.9208965757
|
||
2 ^3Ag -107.8594582992
|
||
3 ^3Ag -107.7758791783
|
||
1 ^1B3u -107.8817876890
|
||
2 ^1B3u -107.8567389948
|
||
3 ^1B3u -107.6749605677
|
||
1 ^3B3u -107.9655737295
|
||
2 ^3B3u -107.8666113785
|
||
3 ^3B3u -107.6849007804
|
||
1 ^1B2u -107.8817876890
|
||
2 ^1B2u -107.8567389948
|
||
3 ^1B2u -107.6749605677
|
||
1 ^3B2u -107.9655737295
|
||
2 ^3B2u -107.8666113785
|
||
3 ^3B2u -107.6849007804
|
||
1 ^1B1g -107.6586592575
|
||
2 ^1B1g -107.6541997061
|
||
3 ^1B1g -107.4834336140
|
||
1 ^3B1g -107.6669387270
|
||
2 ^3B1g -107.6531672221
|
||
3 ^3B1g -107.4984658857
|
||
1 ^1B1u -107.8785479325
|
||
2 ^1B1u -107.8542127964
|
||
3 ^1B1u -107.7654831465
|
||
1 ^3B1u -107.9205075025
|
||
2 ^3B1u -107.8577391852
|
||
3 ^3B1u -107.8000287561
|
||
1 ^1B2g -107.9170066987
|
||
2 ^1B2g -107.8551340750
|
||
3 ^1B2g -107.6457969312
|
||
1 ^3B2g -107.9641926644
|
||
2 ^3B2g -107.8604577953
|
||
3 ^3B2g -107.6536427898
|
||
1 ^1B3g -107.9170066987
|
||
2 ^1B3g -107.8551340750
|
||
3 ^1B3g -107.6457969312
|
||
1 ^3B3g -107.9641926644
|
||
2 ^3B3g -107.8604577953
|
||
3 ^3B3g -107.6536427898
|
||
1 ^1Au -107.7403838995
|
||
2 ^1Au -107.7335530317
|
||
3 ^1Au -107.4852760385
|
||
1 ^3Au -107.7699225570
|
||
2 ^3Au -107.7400383741
|
||
3 ^3Au -107.4968521939
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
Total RSTAR energy: -108.4913545120
|
||
Total CCSD energy: -108.4989604209
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6401495 | 17.41935 | 140496.575 | 95.22 |
|
||
| ^1Ag | 2 | 0.6450840 | 17.55363 | 141579.566 | 95.74 |
|
||
| ^1Ag | 3 | 0.7301258 | 19.86773 | 160244.080 | 95.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5688756 | 15.47989 | 124853.767 | 99.12 |
|
||
| ^3Ag | 2 | 0.6345433 | 17.26680 | 139266.145 | 98.47 |
|
||
| ^3Ag | 3 | 0.7192899 | 19.57287 | 157865.878 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6064416 | 16.50212 | 133098.544 | 95.03 |
|
||
| ^1B3u | 2 | 0.6349937 | 17.27906 | 139365.014 | 95.39 |
|
||
| ^1B3u | 3 | 0.8138503 | 22.14599 | 178619.488 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5236563 | 14.24941 | 114929.272 | 98.99 |
|
||
| ^3B3u | 2 | 0.6240326 | 16.98079 | 136959.321 | 98.62 |
|
||
| ^3B3u | 3 | 0.8035850 | 21.86666 | 176366.516 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6064416 | 16.50212 | 133098.544 | 95.03 |
|
||
| ^1B2u | 2 | 0.6349937 | 17.27906 | 139365.014 | 95.39 |
|
||
| ^1B2u | 3 | 0.8138503 | 22.14599 | 178619.488 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5236563 | 14.24941 | 114929.272 | 98.99 |
|
||
| ^3B2u | 2 | 0.6240326 | 16.98079 | 136959.321 | 98.62 |
|
||
| ^3B2u | 3 | 0.8035850 | 21.86666 | 176366.516 | 98.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8291253 | 22.56165 | 181971.963 | 96.20 |
|
||
| ^1B1g | 2 | 0.8330663 | 22.66889 | 182836.920 | 96.17 |
|
||
| ^1B1g | 3 | 0.9996353 | 27.20146 | 219394.592 | 93.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8204406 | 22.32532 | 180065.887 | 98.84 |
|
||
| ^3B1g | 2 | 0.8341560 | 22.69854 | 183076.077 | 98.76 |
|
||
| ^3B1g | 3 | 0.9876171 | 26.87443 | 216756.888 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6112948 | 16.63418 | 134163.699 | 95.38 |
|
||
| ^1B1u | 2 | 0.6407278 | 17.43509 | 140623.491 | 94.76 |
|
||
| ^1B1u | 3 | 0.7282720 | 19.81729 | 159837.221 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5690412 | 15.48440 | 124890.114 | 99.16 |
|
||
| ^3B1u | 2 | 0.6362204 | 17.31244 | 139634.229 | 98.43 |
|
||
| ^3B1u | 3 | 0.6862234 | 18.67309 | 150608.617 | 99.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5723206 | 15.57364 | 125609.855 | 95.21 |
|
||
| ^1B2g | 2 | 0.6358162 | 17.30144 | 139545.517 | 95.57 |
|
||
| ^1B2g | 3 | 0.8453046 | 23.00191 | 185522.904 | 95.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5255632 | 14.30130 | 115347.785 | 98.95 |
|
||
| ^3B2g | 2 | 0.6291488 | 17.12001 | 138082.193 | 98.70 |
|
||
| ^3B2g | 3 | 0.8376677 | 22.79410 | 183846.806 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5723206 | 15.57364 | 125609.855 | 95.21 |
|
||
| ^1B3g | 2 | 0.6358162 | 17.30144 | 139545.517 | 95.57 |
|
||
| ^1B3g | 3 | 0.8453046 | 23.00191 | 185522.904 | 95.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5255632 | 14.30130 | 115347.785 | 98.95 |
|
||
| ^3B3g | 2 | 0.6291488 | 17.12001 | 138082.193 | 98.70 |
|
||
| ^3B3g | 3 | 0.8376677 | 22.79410 | 183846.806 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7475795 | 20.34267 | 164074.732 | 97.28 |
|
||
| ^1Au | 2 | 0.7516862 | 20.45442 | 164976.042 | 96.38 |
|
||
| ^1Au | 3 | 1.0003238 | 27.22019 | 219545.687 | 95.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7175888 | 19.52658 | 157492.534 | 99.27 |
|
||
| ^3Au | 2 | 0.7442497 | 20.25206 | 163343.920 | 98.89 |
|
||
| ^3Au | 3 | 0.9868417 | 26.85333 | 216586.720 | 98.41 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.8588109167
|
||
2 ^1Ag -107.8538764468
|
||
3 ^1Ag -107.7688346630
|
||
1 ^3Ag -107.9300847975
|
||
2 ^3Ag -107.8644171673
|
||
3 ^3Ag -107.7796705475
|
||
1 ^1B3u -107.8925188279
|
||
2 ^1B3u -107.8639666898
|
||
3 ^1B3u -107.6851101423
|
||
1 ^3B3u -107.9753041230
|
||
2 ^3B3u -107.8749278326
|
||
3 ^3B3u -107.6953754391
|
||
1 ^1B2u -107.8925188279
|
||
2 ^1B2u -107.8639666898
|
||
3 ^1B2u -107.6851101423
|
||
1 ^3B2u -107.9753041230
|
||
2 ^3B2u -107.8749278326
|
||
3 ^3B2u -107.6953754391
|
||
1 ^1B1g -107.6698351426
|
||
2 ^1B1g -107.6658941106
|
||
3 ^1B1g -107.4993250971
|
||
1 ^3B1g -107.6785198633
|
||
2 ^3B1g -107.6648044309
|
||
3 ^3B1g -107.5113433596
|
||
1 ^1B1u -107.8876656224
|
||
2 ^1B1u -107.8582326441
|
||
3 ^1B1u -107.7706884482
|
||
1 ^3B1u -107.9299191876
|
||
2 ^3B1u -107.8627400559
|
||
3 ^3B1u -107.8127370644
|
||
1 ^1B2g -107.9266398041
|
||
2 ^1B2g -107.8631442576
|
||
3 ^1B2g -107.6536558645
|
||
1 ^3B2g -107.9733972384
|
||
2 ^3B2g -107.8698116530
|
||
3 ^3B2g -107.6612927317
|
||
1 ^1B3g -107.9266398041
|
||
2 ^1B3g -107.8631442576
|
||
3 ^1B3g -107.6536558645
|
||
1 ^3B3g -107.9733972384
|
||
2 ^3B3g -107.8698116530
|
||
3 ^3B3g -107.6612927317
|
||
1 ^1Au -107.7513809299
|
||
2 ^1Au -107.7472742560
|
||
3 ^1Au -107.4986366591
|
||
1 ^3Au -107.7813716311
|
||
2 ^3Au -107.7547107508
|
||
3 ^3Au -107.5121187058
|
||
|
||
|
||
Total SCF energy: -108.1504570805
|
||
Total RSTAR energy: -108.4989604209
|
||
Total CC3 energy: -108.5100505866
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6376336 | 17.35089 | 139944.393 | 93.89 |
|
||
| ^1Ag | 2 | 0.6435525 | 17.51195 | 141243.442 | 94.80 |
|
||
| ^1Ag | 3 | 0.7275014 | 19.79632 | 159668.097 | 93.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5679376 | 15.45437 | 124647.891 | 98.93 |
|
||
| ^3Ag | 2 | 0.6330887 | 17.22722 | 138946.913 | 98.03 |
|
||
| ^3Ag | 3 | 0.7170247 | 19.51123 | 157368.728 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6055233 | 16.47713 | 132896.993 | 93.91 |
|
||
| ^1B3u | 2 | 0.6329891 | 17.22451 | 138925.054 | 94.18 |
|
||
| ^1B3u | 3 | 0.8090639 | 22.01575 | 177569.000 | 94.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5238180 | 14.25381 | 114964.767 | 98.79 |
|
||
| ^3B3u | 2 | 0.6226221 | 16.94241 | 136649.762 | 98.26 |
|
||
| ^3B3u | 3 | 0.7994994 | 21.75548 | 175469.829 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6055233 | 16.47713 | 132896.993 | 93.91 |
|
||
| ^1B2u | 2 | 0.6329891 | 17.22451 | 138925.054 | 94.18 |
|
||
| ^1B2u | 3 | 0.8090639 | 22.01575 | 177569.000 | 94.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5238180 | 14.25381 | 114964.767 | 98.79 |
|
||
| ^3B2u | 2 | 0.6226221 | 16.94241 | 136649.762 | 98.26 |
|
||
| ^3B2u | 3 | 0.7994994 | 21.75548 | 175469.829 | 98.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8248868 | 22.44631 | 181041.722 | 95.18 |
|
||
| ^1B1g | 2 | 0.8287687 | 22.55194 | 181893.703 | 95.10 |
|
||
| ^1B1g | 3 | 0.9943175 | 27.05675 | 218227.455 | 87.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8166782 | 22.22294 | 179240.143 | 98.50 |
|
||
| ^3B1g | 2 | 0.8299812 | 22.58494 | 182159.816 | 98.38 |
|
||
| ^3B1g | 3 | 0.9861267 | 26.83387 | 216429.788 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6096124 | 16.58840 | 133794.454 | 94.44 |
|
||
| ^1B1u | 2 | 0.6384369 | 17.37275 | 140120.692 | 93.23 |
|
||
| ^1B1u | 3 | 0.7271190 | 19.78591 | 159584.175 | 93.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5685060 | 15.46984 | 124772.645 | 98.98 |
|
||
| ^3B1u | 2 | 0.6346216 | 17.26893 | 139283.334 | 97.96 |
|
||
| ^3B1u | 3 | 0.6852034 | 18.64533 | 150384.763 | 99.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5709017 | 15.53502 | 125298.433 | 94.17 |
|
||
| ^1B2g | 2 | 0.6353306 | 17.28822 | 139438.942 | 94.49 |
|
||
| ^1B2g | 3 | 0.8401633 | 22.86201 | 184394.536 | 94.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5244827 | 14.27190 | 115110.652 | 98.73 |
|
||
| ^3B2g | 2 | 0.6290529 | 17.11740 | 138061.154 | 98.39 |
|
||
| ^3B2g | 3 | 0.8332068 | 22.67271 | 182867.763 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5709017 | 15.53502 | 125298.433 | 94.17 |
|
||
| ^1B3g | 2 | 0.6353306 | 17.28822 | 139438.942 | 94.49 |
|
||
| ^1B3g | 3 | 0.8401633 | 22.86201 | 184394.536 | 94.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5244827 | 14.27190 | 115110.652 | 98.73 |
|
||
| ^3B3g | 2 | 0.6290529 | 17.11740 | 138061.154 | 98.39 |
|
||
| ^3B3g | 3 | 0.8332068 | 22.67271 | 182867.763 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7449451 | 20.27099 | 163496.559 | 96.80 |
|
||
| ^1Au | 2 | 0.7481908 | 20.35931 | 164208.896 | 95.56 |
|
||
| ^1Au | 3 | 0.9994156 | 27.19548 | 219346.369 | 93.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7161719 | 19.48803 | 157181.569 | 99.13 |
|
||
| ^3Au | 2 | 0.7406108 | 20.15305 | 162545.286 | 98.62 |
|
||
| ^3Au | 3 | 0.9842023 | 26.78151 | 216007.425 | 96.99 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -107.8724170088
|
||
2 ^1Ag -107.8664981057
|
||
3 ^1Ag -107.7825492004
|
||
1 ^3Ag -107.9421130004
|
||
2 ^3Ag -107.8769618620
|
||
3 ^3Ag -107.7930258961
|
||
1 ^1B3u -107.9045273263
|
||
2 ^1B3u -107.8770614578
|
||
3 ^1B3u -107.7009866853
|
||
1 ^3B3u -107.9862325605
|
||
2 ^3B3u -107.8874284516
|
||
3 ^3B3u -107.7105512114
|
||
1 ^1B2u -107.9045273263
|
||
2 ^1B2u -107.8770614578
|
||
3 ^1B2u -107.7009866853
|
||
1 ^3B2u -107.9862325605
|
||
2 ^3B2u -107.8874284516
|
||
3 ^3B2u -107.7105512114
|
||
1 ^1B1g -107.6851638001
|
||
2 ^1B1g -107.6812818876
|
||
3 ^1B1g -107.5157331319
|
||
1 ^3B1g -107.6933723977
|
||
2 ^3B1g -107.6800693854
|
||
3 ^3B1g -107.5239239034
|
||
1 ^1B1u -107.9004381926
|
||
2 ^1B1u -107.8716137309
|
||
3 ^1B1u -107.7829315795
|
||
1 ^3B1u -107.9415445804
|
||
2 ^3B1u -107.8754290152
|
||
3 ^3B1u -107.8248471852
|
||
1 ^1B2g -107.9391489129
|
||
2 ^1B2g -107.8747200131
|
||
3 ^1B2g -107.6698872548
|
||
1 ^3B2g -107.9855678607
|
||
2 ^3B2g -107.8809976797
|
||
3 ^3B2g -107.6768437434
|
||
1 ^1B3g -107.9391489129
|
||
2 ^1B3g -107.8747200131
|
||
3 ^1B3g -107.6698872548
|
||
1 ^3B3g -107.9855678607
|
||
2 ^3B3g -107.8809976797
|
||
3 ^3B3g -107.6768437434
|
||
1 ^1Au -107.7651054461
|
||
2 ^1Au -107.7618597968
|
||
3 ^1Au -107.5106349817
|
||
1 ^3Au -107.7938786542
|
||
2 ^3Au -107.7694397625
|
||
3 ^3Au -107.5258483321
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 29520.486 7422.955
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 22:29:19 2020
|
||
Host name : nazare091.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 8 hours 12 minutes 4 seconds
|
||
Total wall time used in DALTON: 2 hours 3 minutes 44 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 22:29:19 2020
|
||
Host name : nazare091.cluster
|