19859 lines
979 KiB
Plaintext
19859 lines
979 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
|
||
is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 08:32:47 2019
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Host name : nazare090.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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||
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||
Who compiled | blondel-a
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||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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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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||
|
||
|
||
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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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
|
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BASIS
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||
cc-pVTZ
|
||
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 1.700
|
||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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||
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Atomic type no. 1
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||
--------------------
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Nuclear charge: 7.00000
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||
Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
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||
7 : 0.00000000 0.00000000 0.85000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: D(oo,h)
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||
@ Represented as: D2h
|
||
|
||
@ * 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
|
||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 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: 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.666221 0.000000 1.000000 0.000000
|
||
IC 5.666221 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 89191.55 MHz ( 2.975110 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.823529411765 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.39 seconds
|
||
Total CPU time used in HERMIT: 0.41 seconds
|
||
Total wall time used in HERMIT: 0.12 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
|
||
-15.760481 -1.421138 -0.420211
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.690547
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.690547
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.721228 -0.794022 -0.160519
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.326853
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.326853
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:47 2019
|
||
Host name : nazare090.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.279369346 3.94D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.995703
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.810227323 9.21D-01 -5.31D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.972234
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.838638455 1.53D-01 -2.84D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983283
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.840371345 3.28D-02 -1.73D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982746
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.840468960 3.80D-03 -9.76D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982958
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.840470433 3.69D-04 -1.47D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982950
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.840470445 5.86D-05 -1.15D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982954
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.840470445 6.86D-06 -4.26D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.982954
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.840470445 4.54D-07 -4.55D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.840470445396 4.54D-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 -15.61119525 -1.61170389 -0.64933240 0.42053790 0.51680284
|
||
1.04538919 1.53914638 2.00832463 3.22379714 3.92494171
|
||
4.41371191 4.83828574 5.83394599 8.27996630 9.62949457
|
||
11.84628319
|
||
|
||
2 B3u -0.71593233 0.49208226 1.47545073 2.50646724 3.86951189
|
||
4.25279524 5.38514529 5.79640547
|
||
|
||
3 B2u -0.71593233 0.49208226 1.47545073 2.50646724 3.86951189
|
||
4.25279524 5.38514529 5.79640547
|
||
|
||
4 B1g 1.04538919 3.92494171 4.83828574
|
||
|
||
5 B1u -15.59621449 -0.70848097 0.43123024 0.77410206 1.42634748
|
||
1.59010175 1.97621638 2.86123524 4.67127344 4.88664354
|
||
5.49597515 5.86241970 6.42189197 11.91683338 12.08761234
|
||
39.78880046
|
||
|
||
6 B2g 0.26453059 0.76489443 1.95010954 3.50909484 4.62290014
|
||
4.63508415 6.62579998 7.89969459
|
||
|
||
7 B3g 0.26453059 0.76489443 1.95010954 3.50909484 4.62290014
|
||
4.63508415 6.62579998 7.89969459
|
||
|
||
8 Au 1.59010175 4.88664354 5.86241970
|
||
|
||
E(LUMO) : 0.26453059 au (symmetry 7)
|
||
- E(HOMO) : -0.64933240 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.91386299 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.166 0.033
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.840470445396
|
||
@ Nuclear repulsion: 28.823529411765
|
||
@ Electronic energy: -137.663999857161
|
||
|
||
@ Final gradient norm: 0.000000453871
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:47 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7030 -0.0456 0.0182 0.0531 0.0543 -0.0000 0.1666
|
||
2 N :s -0.0075 0.6110 0.2560 -0.1006 0.1895 0.0000 1.0263
|
||
3 N :s 0.0055 -0.0142 -0.0169 -0.5468 0.1488 0.0000 -0.9426
|
||
4 N :s -0.0004 -0.1530 0.2159 2.0958 0.0292 0.0000 1.2636
|
||
5 N :pz -0.0071 -0.4859 0.7479 -0.1514 -0.1644 -0.0000 -0.2905
|
||
6 N :pz 0.0037 0.1515 -0.1189 -0.1259 -0.6419 0.0000 0.8490
|
||
7 N :pz 0.0028 0.1465 -0.1161 -0.1429 1.6334 -0.0000 -1.1455
|
||
8 N :dxx 0.0003 -0.0060 0.0047 -0.0603 -0.0033 0.0013 -0.1064
|
||
9 N :dyy 0.0003 -0.0060 0.0047 -0.0603 -0.0033 -0.0013 -0.1064
|
||
10 N :dzz 0.0012 0.0165 -0.0137 -0.0671 0.0304 0.0000 -0.0981
|
||
11 N :dxx 0.0014 -0.0104 -0.0031 -0.4012 0.0863 -0.2884 -0.8130
|
||
12 N :dyy 0.0014 -0.0104 -0.0031 -0.4012 0.0863 0.2884 -0.8130
|
||
13 N :dzz 0.0010 -0.0045 -0.0085 -0.4619 -0.0793 -0.0000 0.0097
|
||
14 N :fxxz 0.0001 -0.0032 0.0012 0.0062 0.0405 0.0006 -0.0247
|
||
15 N :fyyz 0.0001 -0.0032 0.0012 0.0062 0.0405 -0.0006 -0.0247
|
||
16 N :fzzz -0.0000 -0.0069 0.0040 0.0102 0.0702 -0.0000 -0.1007
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5459 -0.2526 0.0000 -0.3527 0.0000 0.9065
|
||
2 N :s 2.4870 -1.0968 0.0000 -1.2522 0.0000 2.8093
|
||
3 N :s -0.2476 -0.3455 -0.0000 1.1915 -0.0000 -1.4061
|
||
4 N :s 0.1706 0.9171 0.0000 -0.0789 -0.0000 -0.1437
|
||
5 N :pz 1.1051 1.9153 0.0000 -0.3373 -0.0000 0.3570
|
||
6 N :pz -1.8292 -3.6568 -0.0000 -1.1759 0.0000 -4.4020
|
||
7 N :pz 0.4679 -0.7467 -0.0000 0.9081 -0.0000 0.1552
|
||
8 N :dxx -0.0645 -0.0136 0.1610 -0.0622 0.3757 -0.1281
|
||
9 N :dyy -0.0645 -0.0136 -0.1610 -0.0622 -0.3757 -0.1281
|
||
10 N :dzz -0.0621 -0.0736 -0.0000 0.4685 -0.0000 -0.4193
|
||
11 N :dxx -0.3083 -0.3035 -0.1272 0.4635 -0.1413 -0.5376
|
||
12 N :dyy -0.3083 -0.3035 0.1272 0.4635 0.1413 -0.5376
|
||
13 N :dzz -1.0000 0.6135 -0.0000 -0.3526 -0.0000 -0.0693
|
||
14 N :fxxz 0.1096 0.1465 -0.2583 0.1171 0.1604 0.6384
|
||
15 N :fyyz 0.1096 0.1465 0.2583 0.1171 -0.1604 0.6384
|
||
16 N :fzzz 0.2017 0.3533 -0.0000 0.3792 -0.0000 0.6388
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6744 -0.0656 -0.0619 -2.8755 -0.0000 -0.8609 -0.4093
|
||
2 N :px -0.0417 -0.9621 0.7310 4.5264 0.0000 0.9169 4.1446
|
||
3 N :px -0.0888 0.7956 -0.1730 0.3645 -0.0000 0.2120 -0.3260
|
||
4 N :dxz -0.0292 0.0255 -0.0060 0.0498 -0.0000 -0.6736 -0.2122
|
||
5 N :dxz -0.0358 0.0337 0.7432 -0.0209 0.0000 0.4391 0.1291
|
||
6 N :fxxx -0.0006 0.0708 -0.0321 -0.3206 -0.1314 -0.0556 -0.6120
|
||
7 N :fxyy -0.0006 0.0708 -0.0321 -0.3206 0.3943 -0.0556 -0.6120
|
||
8 N :fxzz 0.0066 0.0695 -0.0388 -0.3925 -0.0000 0.0483 -0.6875
|
||
|
||
Orbital 8
|
||
1 N :px 1.3111
|
||
2 N :px -2.1638
|
||
3 N :px -0.2951
|
||
4 N :dxz -0.4402
|
||
5 N :dxz 0.4352
|
||
6 N :fxxx 0.3856
|
||
7 N :fxyy 0.3856
|
||
8 N :fxzz -0.2966
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6744 -0.0656 -0.0619 -2.8755 -0.0000 -0.8609 -0.4093
|
||
2 N :py -0.0417 -0.9621 0.7310 4.5264 0.0000 0.9169 4.1446
|
||
3 N :py -0.0888 0.7956 -0.1730 0.3645 -0.0000 0.2120 -0.3260
|
||
4 N :dyz -0.0292 0.0255 -0.0060 0.0498 -0.0000 -0.6736 -0.2122
|
||
5 N :dyz -0.0358 0.0337 0.7432 -0.0209 0.0000 0.4391 0.1291
|
||
6 N :fxxy -0.0006 0.0708 -0.0321 -0.3206 0.3943 -0.0556 -0.6120
|
||
7 N :fyyy -0.0006 0.0708 -0.0321 -0.3206 -0.1314 -0.0556 -0.6120
|
||
8 N :fyzz 0.0066 0.0695 -0.0388 -0.3925 0.0000 0.0483 -0.6875
|
||
|
||
Orbital 8
|
||
1 N :py 1.3111
|
||
2 N :py -2.1638
|
||
3 N :py -0.2951
|
||
4 N :dyz -0.4402
|
||
5 N :dyz 0.4352
|
||
6 N :fxxy 0.3856
|
||
7 N :fyyy 0.3856
|
||
8 N :fyzz -0.2966
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0027 -0.3220 0.7514
|
||
2 N :dxy 0.5768 0.2543 -0.2826
|
||
3 N :fxyz -0.0012 0.5166 0.3208
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7056 -0.0005 -0.0337 0.0644 0.0665 -0.0000 -0.1795
|
||
2 N :s -0.0044 0.5986 -0.3894 0.0835 -0.1905 -0.0000 -1.1433
|
||
3 N :s 0.0053 -0.0000 -0.1331 -0.8687 0.0139 -0.0000 1.7480
|
||
4 N :s -0.0047 0.0367 -9.0504 23.8041 10.6391 0.0000 -13.2760
|
||
5 N :pz -0.0063 0.3701 -0.0560 -0.1628 0.2877 -0.0000 -0.7078
|
||
6 N :pz 0.0025 -0.0196 0.0327 -1.2230 -0.2266 -0.0000 0.0297
|
||
7 N :pz 0.0027 -0.0129 4.1710 -7.0893 -3.8635 -0.0000 3.3740
|
||
8 N :dxx 0.0002 0.0021 -0.0209 -0.0925 -0.0130 0.0126 0.1926
|
||
9 N :dyy 0.0002 0.0021 -0.0209 -0.0925 -0.0130 -0.0126 0.1926
|
||
10 N :dzz 0.0015 -0.0014 -0.0021 -0.0538 0.0266 0.0000 0.1489
|
||
11 N :dxx 0.0015 0.0062 -0.0175 -0.8566 -0.3421 -0.5243 1.4768
|
||
12 N :dyy 0.0015 0.0062 -0.0175 -0.8566 -0.3421 0.5243 1.4768
|
||
13 N :dzz 0.0020 -0.0018 -0.2039 -0.4733 0.4791 -0.0000 1.3906
|
||
14 N :fxxz 0.0000 0.0013 0.0181 0.0354 -0.0267 0.0199 -0.0349
|
||
15 N :fyyz 0.0000 0.0013 0.0181 0.0354 -0.0267 -0.0199 -0.0349
|
||
16 N :fzzz -0.0004 0.0013 0.0228 0.0041 -0.0452 0.0000 -0.0272
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.3118 -0.2426 0.0000 -0.0463 -0.0000
|
||
2 N :s -1.7759 -0.3762 -0.0000 -0.2357 -0.0000
|
||
3 N :s 0.1622 3.0242 0.0000 0.5694 -0.0000
|
||
4 N :s -8.8505 -3.5476 -0.0000 3.3150 -0.0000
|
||
5 N :pz 1.8210 1.1549 0.0000 -0.8132 -0.0000
|
||
6 N :pz -0.9234 -3.6628 -0.0000 -0.5300 0.0000
|
||
7 N :pz 2.4516 -0.1127 0.0000 -0.7268 0.0000
|
||
8 N :dxx -0.0340 0.3542 -0.3507 0.1075 -0.2607
|
||
9 N :dyy -0.0340 0.3542 0.3507 0.1075 0.2607
|
||
10 N :dzz 0.1846 0.4093 -0.0000 0.0111 0.0000
|
||
11 N :dxx 0.6531 1.0064 0.3826 -0.2461 -0.1417
|
||
12 N :dyy 0.6531 1.0064 -0.3826 -0.2461 0.1417
|
||
13 N :dzz -0.1827 1.8887 0.0000 0.2601 -0.0000
|
||
14 N :fxxz 0.1505 -0.0274 -0.2651 0.4977 0.5304
|
||
15 N :fyyz 0.1505 -0.0274 0.2651 0.4977 -0.5304
|
||
16 N :fzzz 0.0727 -0.1893 0.0000 -0.1368 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5920 -0.4133 0.6905 -3.3981 -0.0630 -0.0000 -2.7850
|
||
2 N :px -0.1117 -0.6078 1.3073 6.3168 1.2636 0.0000 10.4455
|
||
3 N :px 0.9155 1.9969 1.1964 0.7892 0.9372 0.0000 0.3595
|
||
4 N :dxz 0.0144 -0.0176 -0.0479 -0.0523 0.1376 0.0000 -0.1464
|
||
5 N :dxz -0.0614 -0.4707 -2.3721 -1.4242 -1.9794 -0.0000 -1.9796
|
||
6 N :fxxx 0.0128 0.0453 0.0018 -0.2808 0.0211 -0.1620 -1.0217
|
||
7 N :fxyy 0.0128 0.0453 0.0018 -0.2808 0.0211 0.4860 -1.0217
|
||
8 N :fxzz 0.0212 0.1028 0.1922 -0.2646 0.8074 -0.0000 -0.5033
|
||
|
||
Orbital 8
|
||
1 N :px 1.0214
|
||
2 N :px -0.3979
|
||
3 N :px 0.2077
|
||
4 N :dxz -1.4171
|
||
5 N :dxz -1.1545
|
||
6 N :fxxx 0.1150
|
||
7 N :fxyy 0.1150
|
||
8 N :fxzz 1.0606
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5920 -0.4133 0.6905 -3.3981 -0.0630 -0.0000 -2.7850
|
||
2 N :py -0.1117 -0.6078 1.3073 6.3168 1.2636 0.0000 10.4455
|
||
3 N :py 0.9155 1.9969 1.1964 0.7892 0.9372 0.0000 0.3595
|
||
4 N :dyz 0.0144 -0.0176 -0.0479 -0.0523 0.1376 0.0000 -0.1464
|
||
5 N :dyz -0.0614 -0.4707 -2.3721 -1.4242 -1.9794 -0.0000 -1.9796
|
||
6 N :fxxy 0.0128 0.0453 0.0018 -0.2808 0.0211 0.4860 -1.0217
|
||
7 N :fyyy 0.0128 0.0453 0.0018 -0.2808 0.0211 -0.1620 -1.0217
|
||
8 N :fyzz 0.0212 0.1028 0.1922 -0.2646 0.8074 -0.0000 -0.5033
|
||
|
||
Orbital 8
|
||
1 N :py 1.0214
|
||
2 N :py -0.3979
|
||
3 N :py 0.2077
|
||
4 N :dyz -1.4171
|
||
5 N :dyz -1.1545
|
||
6 N :fxxy 0.1150
|
||
7 N :fyyy 0.1150
|
||
8 N :fyzz 1.0606
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0252 -0.7014 0.5214
|
||
2 N :dxy 1.0487 0.7652 0.2834
|
||
3 N :fxyz -0.0398 -0.5302 -1.0608
|
||
|
||
Total CPU time used in SIRIUS : 0.21 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 08:32:47 2019
|
||
Host name : nazare090.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2084485474983495
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2083746256172105
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2110194973641342
|
||
Iter. 3: Coupled cluster CC2 energy : -109.2113201024675107
|
||
Iter. 4: Coupled cluster CC2 energy : -109.2112730108112828
|
||
Iter. 5: Coupled cluster CC2 energy : -109.2112720107186732
|
||
Iter. 6: Coupled cluster CC2 energy : -109.2112733056931830
|
||
Iter. 7: Coupled cluster CC2 energy : -109.2112732575884166
|
||
Iter. 8: Coupled cluster CC2 energy : -109.2112732125646204
|
||
Iter. 9: Coupled cluster CC2 energy : -109.2112732148598440
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.211273214860
|
||
Final 2-norm of the CC vector function: 2.63276461D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
|
||
Total MP2 energy: -109.2084485475
|
||
|
||
Total CC2 energy: -109.2112732149
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13845
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 68
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7089277970 19.2909066603
|
||
2 0.7840467606 21.3349976400
|
||
3 0.8162804376 22.2121206099
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.502345417895867
|
||
@@ 1 2 -108.427226454307672
|
||
@@ 1 3 -108.394992777286930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5175 %
|
||
|
||
Double Excitation Contribution : 4.4825 %
|
||
|
||
||T1||/||T2|| : 4.6161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.958784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.045463 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.081389 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.046462 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.081389 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.046462 |
|
||
| 1 1 5 5 | 1 1 2 2 | 72 72 | 9246 | -0.047592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
Printed all double excitations greater than 0.042344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9516 %
|
||
|
||
Double Excitation Contribution : 3.0484 %
|
||
|
||
||T1||/||T2|| : 5.6395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.578901 |
|
||
| 2 2 | 1 1 | 40 | | -0.268076 |
|
||
| 3 3 | 1 1 | 47 | | -0.268076 |
|
||
| 5 5 | 1 2 | 68 | | 0.682274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.038093 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.052771 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.038717 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.038717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196928
|
||
|
||
Printed all double excitations greater than 0.034919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9442 %
|
||
|
||
Double Excitation Contribution : 6.0558 %
|
||
|
||
||T1||/||T2|| : 3.9387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.722934 |
|
||
| 5 5 | 1 2 | 68 | | -0.638659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.085053 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.085053 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.081036 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.081036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.193850
|
||
|
||
Printed all double excitations greater than 0.049217
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 68
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6500287237 17.6881813469
|
||
2 0.7318098883 19.9135600391
|
||
3 0.8111877094 22.0735404258
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.561244491205287
|
||
@@ 1 2 -108.479463326561728
|
||
@@ 1 3 -108.400085505501281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3554 % / 0.7071 %
|
||
|
||
||T1||/||T2|| : 9.6498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.936729 |
|
||
| 5 5 | 1 2 | 68 | | 0.241021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 2 1 | 46 22 | (+) 4378 | -0.023494 |
|
||
| 7 1 5 3 | 1 1 2 1 | 46 25 | (+) 5812 | -0.023494 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.033324 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.033324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198935
|
||
|
||
|
||
Printed all double excitations greater than 0.020616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2803 % / 0.7161 %
|
||
|
||
||T1||/||T2|| : 9.9678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.252726 |
|
||
| 1 1 | 2 3 | 28 | | 0.666334 |
|
||
| 5 5 | 1 2 | 68 | | 0.686602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.020207 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.020207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7536 % / 1.5142 %
|
||
|
||
||T1||/||T2|| : 6.5646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.708409 |
|
||
| 2 2 | 1 1 | 40 | | -0.198984 |
|
||
| 3 3 | 1 1 | 47 | | -0.198984 |
|
||
| 5 5 | 1 2 | 68 | | -0.610795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 2 2 1 | 46 23 | (+) 4379 | -0.030870 |
|
||
| 7 1 5 3 | 1 2 2 1 | 46 26 | (+) 5813 | -0.030870 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (+) 7550 | -0.033335 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.043375 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (+) 7922 | -0.033335 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.043375 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | (-) 9289 | -0.038324 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | (-) 9297 | -0.038324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197719
|
||
|
||
|
||
Printed all double excitations greater than 0.030119
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5782313647 15.7344758281
|
||
2 0.7493038186 20.3895940967
|
||
3 0.8038921344 21.8750177335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.633041850121799
|
||
@@ 2 2 -108.461969396303459
|
||
@@ 2 3 -108.407381080422780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3393 %
|
||
|
||
Double Excitation Contribution : 4.6607 %
|
||
|
||
||T1||/||T2|| : 4.5228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.958679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.107535 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.049848 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.084356 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.046977 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | -0.047929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195284
|
||
|
||
Printed all double excitations greater than 0.043178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9113 %
|
||
|
||
Double Excitation Contribution : 4.0887 %
|
||
|
||
||T1||/||T2|| : 4.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.971845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.061863 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.073826 |
|
||
| 6 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043346 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.074886 |
|
||
| 6 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043226 |
|
||
| 5 1 2 5 | 10 4 1 2 | 34 75 | 9934 | -0.045804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0258 %
|
||
|
||
Double Excitation Contribution : 2.9742 %
|
||
|
||
||T1||/||T2|| : 5.7116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.978660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 12 7 1 3 | 33 33 | 1729 | -0.034841 |
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.070995 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.052655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
Printed all double excitations greater than 0.034492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4791081842 13.0371968795
|
||
2 0.7289300296 19.8351950982
|
||
3 0.7912325888 21.5305339722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.732165030618489
|
||
@@ 2 2 -108.482343185239429
|
||
@@ 2 3 -108.420040626099450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2651 % / 0.7617 %
|
||
|
||
||T1||/||T2|| : 9.8177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.965236 |
|
||
| 6 5 | 2 2 | 47 | | -0.226780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.026895 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.026938 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.037851 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.021706 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.023429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3648 % / 0.8266 %
|
||
|
||
||T1||/||T2|| : 9.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.316721 |
|
||
| 2 1 | 1 3 | 15 | | 0.934029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.029210 |
|
||
| 8 1 5 3 | 1 7 1 1 | 24 31 | (+) 5187 | -0.024041 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.035352 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.034898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2748 % / 0.7222 %
|
||
|
||
||T1||/||T2|| : 9.9654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.932725 |
|
||
| 2 1 | 1 3 | 15 | | -0.319433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | (-) 1741 | 0.023079 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5782313647 15.7344758281
|
||
2 0.7493038186 20.3895940967
|
||
3 0.8038921344 21.8750177335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.633041850121813
|
||
@@ 3 2 -108.461969396303473
|
||
@@ 3 3 -108.407381080422766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3393 %
|
||
|
||
Double Excitation Contribution : 4.6607 %
|
||
|
||
||T1||/||T2|| : 4.5228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.958679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.084356 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.046977 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.107535 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.049848 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | -0.047929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.195284
|
||
|
||
Printed all double excitations greater than 0.043178
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9113 %
|
||
|
||
Double Excitation Contribution : 4.0887 %
|
||
|
||
||T1||/||T2|| : 4.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.971845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.061863 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.074886 |
|
||
| 7 1 1 5 | 6 4 1 2 | 6 75 | 9906 | -0.043226 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.073826 |
|
||
| 7 1 1 5 | 6 4 2 2 | 14 75 | 9914 | -0.043346 |
|
||
| 5 1 3 5 | 7 4 1 2 | 34 75 | 9934 | -0.045804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0258 %
|
||
|
||
Double Excitation Contribution : 2.9742 %
|
||
|
||
||T1||/||T2|| : 5.7116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.978660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 12 2 3 | 11 38 | 1972 | -0.034841 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.052655 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.070995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.197003
|
||
|
||
Printed all double excitations greater than 0.034492
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4791081842 13.0371968795
|
||
2 0.7289300296 19.8351950982
|
||
3 0.7912325888 21.5305339722
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.732165030618489
|
||
@@ 3 2 -108.482343185239444
|
||
@@ 3 3 -108.420040626099450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2651 % / 0.7617 %
|
||
|
||
||T1||/||T2|| : 9.8177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.965236 |
|
||
| 7 5 | 2 2 | 47 | | -0.226780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.037851 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.021706 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.026895 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.023429 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.026938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3648 % / 0.8266 %
|
||
|
||
||T1||/||T2|| : 9.1068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.316721 |
|
||
| 3 1 | 1 3 | 15 | | 0.934029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.029210 |
|
||
| 4 2 1 1 | 1 5 1 3 | 1 19 | (+) 4816 | -0.024041 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.034898 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.035352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2748 % / 0.7222 %
|
||
|
||
||T1||/||T2|| : 9.9654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.932725 |
|
||
| 3 1 | 1 3 | 15 | | -0.319433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024782 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | (-) 1991 | 0.023079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8612935547 23.4369898348
|
||
2 0.8653144971 23.5464052435
|
||
3 1.2184107623 33.1546433772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.349979660149870
|
||
@@ 4 2 -108.345958717741382
|
||
@@ 4 3 -107.992862452608165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3144 %
|
||
|
||
Double Excitation Contribution : 2.6856 %
|
||
|
||
||T1||/||T2|| : 6.0196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.696558 |
|
||
| 3 2 | 1 1 | 10 | | 0.696558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.041037 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.038525 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.038525 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.041037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.197296
|
||
|
||
Printed all double excitations greater than 0.032776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4548 %
|
||
|
||
Double Excitation Contribution : 2.5452 %
|
||
|
||
||T1||/||T2|| : 6.1879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.697070 |
|
||
| 3 2 | 1 1 | 10 | | -0.697070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.035884 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.035884 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.035884 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.035884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197438
|
||
|
||
Printed all double excitations greater than 0.031907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9763 %
|
||
|
||
Double Excitation Contribution : 4.0237 %
|
||
|
||
||T1||/||T2|| : 4.8839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.978440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | -0.062551 |
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | 10578 | 0.071014 |
|
||
| 8 1 1 5 | 3 7 3 2 | 9 78 | 10579 | -0.041475 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | 10607 | -0.043225 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | 10586 | 0.071014 |
|
||
| 7 1 2 5 | 8 7 1 2 | 17 78 | 10587 | -0.041475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.195935
|
||
|
||
Printed all double excitations greater than 0.040118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8471295410 23.0515674150
|
||
2 0.8664291686 23.5767369970
|
||
3 1.2050057774 32.7898751840
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.364143673886048
|
||
@@ 4 2 -108.344844046276663
|
||
@@ 4 3 -108.006267437461148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1820 % / 0.5626 %
|
||
|
||
||T1||/||T2|| : 11.5453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.702992 |
|
||
| 3 2 | 1 1 | 10 | | 0.702992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 16 8 | (-) 387 | -0.003498 |
|
||
| 3 2 1 1 | 1 2 2 3 | 8 16 | (-) 803 | 0.003498 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006800 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.004946 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005192 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.007826 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004044 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.004534 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005134 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.008856 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.005076 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.009312 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.003989 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005192 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007826 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.004534 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004044 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.004946 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006800 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004881 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.007668 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009758 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.007668 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004881 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.008347 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.010957 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005134 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.008856 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.009312 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.005076 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.003989 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.008347 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.010957 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.006044 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.011031 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.009793 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.011346 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005060 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.005810 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016502 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.004154 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.008666 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.011903 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005041 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.006221 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.004698 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (+) 3552 | -0.004092 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.003914 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.005237 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (+) 3554 | 0.003614 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.004216 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.006124 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (-) 3555 | -0.003499 |
|
||
| 2 1 3 1 | 1 1 1 3 | 17 27 | (-) 3580 | 0.004542 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.015242 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.003772 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004629 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.004766 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007952 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005307 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (+) 4119 | -0.004092 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.003914 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.005237 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (+) 4121 | -0.003614 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.004216 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006124 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (-) 4122 | -0.003499 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.006044 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.011031 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009793 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.011346 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005060 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.005810 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.015242 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005307 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016502 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.008666 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.011903 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005041 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.006221 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.004698 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.003772 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004629 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.004766 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.004154 |
|
||
| 3 3 2 3 | 2 1 1 1 | 11 47 | (-) 4154 | 0.004542 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007952 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.003578 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.003750 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.008680 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.003823 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.003578 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.003741 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.003750 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.008680 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.003823 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.003741 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.004195 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.004195 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007695 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.003495 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.009071 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.004937 |
|
||
| 7 5 2 1 | 4 2 1 3 | 13 30 | (-) 9095 | -0.003490 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.003867 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.011368 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.005939 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.003495 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007695 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.011368 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.005939 |
|
||
| 8 7 1 3 | 3 2 1 1 | 3 52 | (-) 9767 | -0.003490 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.009071 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.004937 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.003867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199254
|
||
|
||
|
||
Printed all double excitations greater than 0.003452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1723 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1881 % / 0.6396 %
|
||
|
||
||T1||/||T2|| : 10.9458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.703201 |
|
||
| 3 2 | 1 1 | 10 | | -0.703201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.019389 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8743 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3117 % / 0.8139 %
|
||
|
||
||T1||/||T2|| : 9.3721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | 0.990594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 2 1 | 46 22 | (+) 1159 | -0.025096 |
|
||
| 1 6 3 5 | 11 1 1 2 | 35 46 | (+) 2420 | -0.025096 |
|
||
| 8 1 1 5 | 2 7 3 2 | 8 78 | (-) 10578 | -0.034902 |
|
||
| 8 1 1 5 | 3 8 2 2 | 6 79 | (-) 10607 | 0.021454 |
|
||
| 7 1 2 5 | 7 7 1 2 | 16 78 | (-) 10586 | -0.034902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198871
|
||
|
||
|
||
Printed all double excitations greater than 0.021220
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 51
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5733669503 15.6021083792
|
||
2 0.6916386585 18.8204452718
|
||
3 0.7293083158 19.8454887898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.637906264513745
|
||
@@ 5 2 -108.519634556325926
|
||
@@ 5 3 -108.481964899022344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8896 %
|
||
|
||
Double Excitation Contribution : 2.1104 %
|
||
|
||
||T1||/||T2|| : 6.8107
|
||
|
||
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 | 43 | | 0.683913 |
|
||
| 7 3 | 1 1 | 51 | | -0.683913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.034249 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.034249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
Printed all double excitations greater than 0.029054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8698 %
|
||
|
||
Double Excitation Contribution : 3.1302 %
|
||
|
||
||T1||/||T2|| : 5.5630
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.559782 |
|
||
| 5 1 | 1 3 | 29 | | 0.410490 |
|
||
| 6 2 | 1 1 | 43 | | 0.485022 |
|
||
| 7 3 | 1 1 | 51 | | 0.485022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.047009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196845
|
||
|
||
Printed all double excitations greater than 0.035385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9964 %
|
||
|
||
Double Excitation Contribution : 5.0036 %
|
||
|
||
||T1||/||T2|| : 4.3572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.400552 |
|
||
| 5 1 | 1 3 | 29 | | 0.843501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.053324 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.056150 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.076081 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.050569 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.076081 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.050569 |
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | 0.046467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.194932
|
||
|
||
Printed all double excitations greater than 0.044738
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 51
|
||
Start vector guessed from diagonal
|
||
... selected element no. 43
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4823182492 13.1245471908
|
||
2 0.5225423850 14.2191016036
|
||
3 0.6776666538 18.4402476829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.728954965648555
|
||
@@ 5 2 -108.688730829882701
|
||
@@ 5 3 -108.533606561056288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 0.3260 %
|
||
|
||
||T1||/||T2|| : 14.5345
|
||
|
||
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 | 43 | | 0.670991 |
|
||
| 6 2 | 2 1 | 44 | | -0.203249 |
|
||
| 7 3 | 1 1 | 51 | | 0.670991 |
|
||
| 7 3 | 2 1 | 52 | | -0.203249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003038 |
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003092 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003092 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003038 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.009645 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.003107 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.004206 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003006 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.003499 |
|
||
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.003493 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.005456 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | 0.003229 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003832 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003687 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | (+) 3429 | -0.003273 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004403 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.005740 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.003672 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011854 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.004275 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.006105 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | -0.002951 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.003932 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003647 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003229 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003832 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003687 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003006 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.003499 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006105 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | (+) 4077 | -0.003273 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004403 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005740 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.003672 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.002951 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003932 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.003801 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.009645 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006807 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.003908 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | 0.003493 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004048 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003414 |
|
||
| 7 3 3 3 | 1 6 1 1 | 51 52 | (+) 4335 | -0.002750 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.008737 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | -0.003107 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.004206 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003554 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011854 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004275 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003647 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005456 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003433 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004171 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003433 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004171 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.002850 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.008273 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003199 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.008273 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003199 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.002779 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.002779 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.006162 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.004530 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.003825 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.003103 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003946 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.002789 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003122 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003186 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.006162 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004209 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003227 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.004558 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.004070 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.002912 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004697 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.006297 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.002762 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.007901 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.002818 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007325 |
|
||
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003227 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.003939 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.007901 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.002818 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | -0.003205 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002850 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.008273 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003199 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008273 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003199 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.002779 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.002779 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004530 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003825 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003103 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003946 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002789 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003122 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003186 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.006162 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.006162 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.007901 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.002818 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004209 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007325 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.007901 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003227 |
|
||
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003227 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004558 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004070 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.002912 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004697 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006297 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.002762 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.002818 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003939 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003205 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003832 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003832 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003801 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.008737 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006807 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003908 |
|
||
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004048 |
|
||
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003414 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 20 | (+) 13226 | 0.002750 |
|
||
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199528
|
||
|
||
|
||
Printed all double excitations greater than 0.002746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.3708 %
|
||
|
||
||T1||/||T2|| : 14.1543
|
||
|
||
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 | 43 | | -0.679540 |
|
||
| 7 3 | 1 1 | 51 | | 0.679540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003296 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003296 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005200 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.010576 |
|
||
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004077 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004657 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.004249 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.008185 |
|
||
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.004503 |
|
||
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004462 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.004914 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003208 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003401 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004006 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003744 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004835 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.006481 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.003843 |
|
||
| 1 2 5 2 | 2 2 2 1 | 73 41 | (-) 3433 | 0.002851 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.012279 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.004394 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003666 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.005332 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003408 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003939 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.002878 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003833 |
|
||
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.003969 |
|
||
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003326 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003401 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004006 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003744 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004657 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004249 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003666 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.005332 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004835 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006481 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.003843 |
|
||
| 6 3 2 3 | 7 3 1 1 | 49 49 | (-) 4081 | -0.002851 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003408 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003939 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.002878 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.008763 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005200 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.008185 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.004050 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.004503 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004462 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.003969 |
|
||
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003326 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.004314 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.010576 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.004635 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004077 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.012279 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.004394 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003833 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.004914 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003208 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.003986 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.003986 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.002903 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.008304 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003289 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005045 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003059 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.004692 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.003960 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.003189 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004043 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.002842 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003206 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003224 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.005929 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004317 |
|
||
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.004990 |
|
||
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003439 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003170 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004528 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.004992 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003052 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.002871 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004771 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.006722 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.002969 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.007545 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003566 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.003821 |
|
||
| 5 6 2 5 | 10 3 1 2 | 34 48 | (+) 9423 | 0.003231 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.002903 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005045 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003059 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.008304 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003289 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.004692 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.003960 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.003189 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004043 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.002842 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003206 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003224 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.005929 |
|
||
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003566 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004317 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (+) 11278 | 0.003192 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.004990 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003439 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.007545 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003170 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004528 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.004992 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003052 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.002871 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004771 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.006722 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.002969 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.003821 |
|
||
| 5 7 3 5 | 10 3 1 2 | 37 48 | (+) 12341 | -0.003231 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004194 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.004295 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.003489 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.003606 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003594 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.004343 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004194 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.004295 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.003489 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.008763 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.004314 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.004635 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004050 |
|
||
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.003606 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003594 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.004343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.002819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 0.5825 %
|
||
|
||
||T1||/||T2|| : 10.9811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.449139 |
|
||
| 1 5 | 2 2 | 73 | | 0.242232 |
|
||
| 5 1 | 1 3 | 29 | | 0.835476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.025688 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.025688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4750302562 12.9262308125
|
||
2 0.8075230364 21.9738196020
|
||
3 0.8605755843 23.4174528659
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.736242958670061
|
||
@@ 6 2 -108.403750178453876
|
||
@@ 6 3 -108.350697630566430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0912 %
|
||
|
||
Double Excitation Contribution : 3.9088 %
|
||
|
||
||T1||/||T2|| : 4.9582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.958632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.093727 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.072853 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.045455 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | 2749 | -0.042257 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.044595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.196052
|
||
|
||
Printed all double excitations greater than 0.039541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6515 %
|
||
|
||
Double Excitation Contribution : 4.3485 %
|
||
|
||
||T1||/||T2|| : 4.6900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.971845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 7 2 1 | 26 28 | 2294 | -0.044802 |
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.045245 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.079955 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.080571 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061915 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.048145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.195603
|
||
|
||
Printed all double excitations greater than 0.041706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5750 %
|
||
|
||
Double Excitation Contribution : 3.4250 %
|
||
|
||
||T1||/||T2|| : 5.3101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 25 | | 0.976214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.061482 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.054901 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.062457 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.058540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196545
|
||
|
||
Printed all double excitations greater than 0.037013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4205053089 11.4425315233
|
||
2 0.7959530573 21.6589844548
|
||
3 0.8522509362 23.1909276669
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.790767905941891
|
||
@@ 6 2 -108.415320157576843
|
||
@@ 6 3 -108.359022278708721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2664 % / 0.6833 %
|
||
|
||
||T1||/||T2|| : 10.2124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.966656 |
|
||
| 6 1 | 2 3 | 18 | | -0.226185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024314 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.034927 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.020414 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021196 |
|
||
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.024213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 0.8956 %
|
||
|
||
||T1||/||T2|| : 8.9339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.954796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (+) 2241 | 0.030363 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.037727 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (+) 2665 | 0.026739 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.037800 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.023245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3252 % / 0.8225 %
|
||
|
||
||T1||/||T2|| : 9.2806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | -0.209836 |
|
||
| 5 2 | 1 1 | 25 | | 0.961920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.031900 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.026781 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.022173 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.028612 |
|
||
| 7 3 1 2 | 7 6 3 1 | 23 15 | (+) 9700 | 0.025445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4750302562 12.9262308125
|
||
2 0.8075230364 21.9738196020
|
||
3 0.8605755843 23.4174528659
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.736242958670076
|
||
@@ 7 2 -108.403750178453876
|
||
@@ 7 3 -108.350697630566430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0912 %
|
||
|
||
Double Excitation Contribution : 3.9088 %
|
||
|
||
||T1||/||T2|| : 4.9582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.958632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.072853 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.093727 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | 2325 | -0.042257 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.045455 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.044595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.196052
|
||
|
||
Printed all double excitations greater than 0.039541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6515 %
|
||
|
||
Double Excitation Contribution : 4.3485 %
|
||
|
||
||T1||/||T2|| : 4.6900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.971845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.045245 |
|
||
| 5 1 1 3 | 2 9 3 1 | 30 33 | 2718 | -0.044802 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.080571 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.079955 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.061915 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.048145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.195603
|
||
|
||
Printed all double excitations greater than 0.041706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5750 %
|
||
|
||
Double Excitation Contribution : 3.4250 %
|
||
|
||
||T1||/||T2|| : 5.3101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 28 | | 0.976214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.058540 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.054901 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.061482 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.062457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196545
|
||
|
||
Printed all double excitations greater than 0.037013
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4205053089 11.4425315233
|
||
2 0.7959530573 21.6589844548
|
||
3 0.8522509362 23.1909276669
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.790767905941877
|
||
@@ 7 2 -108.415320157576858
|
||
@@ 7 3 -108.359022278708707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2664 % / 0.6833 %
|
||
|
||
||T1||/||T2|| : 10.2124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.966656 |
|
||
| 7 1 | 2 3 | 18 | | -0.226185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.024213 |
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.034927 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024314 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.020414 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.021196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3418 % / 0.8956 %
|
||
|
||
||T1||/||T2|| : 8.9339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.954796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (+) 2241 | 0.026739 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.037800 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (+) 2665 | 0.030363 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.037727 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.023245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.198759
|
||
|
||
|
||
Printed all double excitations greater than 0.022248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3252 % / 0.8225 %
|
||
|
||
||T1||/||T2|| : 9.2806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | -0.209836 |
|
||
| 5 3 | 1 1 | 28 | | 0.961920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.028612 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (+) 8274 | -0.025445 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.026781 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.031900 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.022173 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5585514580 15.1989583239
|
||
2 0.5733669168 15.6021074664
|
||
3 1.0939666204 29.7683460216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.652721756889449
|
||
@@ 8 2 -108.637906298056166
|
||
@@ 8 3 -108.117306594421535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2035 %
|
||
|
||
Double Excitation Contribution : 1.7965 %
|
||
|
||
||T1||/||T2|| : 7.3935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | -0.681268 |
|
||
| 7 2 | 1 1 | 10 | | 0.681285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006702 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.006370 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.009692 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006702 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.008702 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.007131 |
|
||
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.007303 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012856 |
|
||
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.007243 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.017681 |
|
||
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.007243 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.008836 |
|
||
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.008050 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.008099 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.008703 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.007132 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.017680 |
|
||
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.007243 |
|
||
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.007301 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012856 |
|
||
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.007243 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.008836 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.006369 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.009692 |
|
||
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.008052 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.008099 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008088 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008088 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.005941 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.017471 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.006677 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.017472 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.006677 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.009788 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.008302 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.006593 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008268 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.005842 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.006528 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006695 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.013104 |
|
||
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.013105 |
|
||
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.009897 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.009898 |
|
||
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.006481 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.016343 |
|
||
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.005707 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.006481 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.007953 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.016344 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.005707 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.005942 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.017472 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.006677 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.017472 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.006678 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.013105 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.009788 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.008301 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.006593 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008269 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.005842 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.006529 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006695 |
|
||
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.013104 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.009898 |
|
||
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.009899 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.016343 |
|
||
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.006481 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.016343 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.005707 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.006481 |
|
||
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.005708 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.007953 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.008702 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.015498 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.007074 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.007243 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.008407 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.005984 |
|
||
| 8 1 1 1 | 1 5 1 3 | 1 31 | 9197 | 0.005479 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.005671 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.013755 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.007131 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.007859 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | 9026 | 0.006079 |
|
||
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011063 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.010396 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.006641 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.005761 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.020576 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.009998 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.008681 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.008836 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.012744 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.011898 |
|
||
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.007243 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.011085 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.013756 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.007131 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.007859 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | 9674 | -0.006078 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.015498 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.007073 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.007243 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.008702 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.020576 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.011898 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.007243 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.005983 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.010394 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.006640 |
|
||
| 8 3 1 3 | 2 6 2 1 | 5 52 | 9852 | -0.005479 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.012742 |
|
||
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011060 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.005761 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010000 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.008681 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.008836 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.011084 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.008405 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.005672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.198195
|
||
|
||
Printed all double excitations greater than 0.005361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8896 %
|
||
|
||
Double Excitation Contribution : 2.1104 %
|
||
|
||
||T1||/||T2|| : 6.8107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.683917 |
|
||
| 7 2 | 1 1 | 10 | | 0.683909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.034251 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.034253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
Printed all double excitations greater than 0.029054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3599 %
|
||
|
||
Double Excitation Contribution : 3.6401 %
|
||
|
||
||T1||/||T2|| : 5.1450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 19 | | 0.674754 |
|
||
| 7 2 | 2 1 | 11 | | -0.674798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | 0.040001 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | -0.039999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038158
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5225429492 14.2191169558
|
||
2 0.5580406409 15.1850582851
|
||
3 1.0772408318 29.3132141620
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.688730265698211
|
||
@@ 8 2 -108.653232573929188
|
||
@@ 8 3 -108.134032383013235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5034 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.3708 %
|
||
|
||
||T1||/||T2|| : 14.1546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.679544 |
|
||
| 7 2 | 1 1 | 10 | | 0.679537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003296 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.003773 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004507 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003296 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004007 |
|
||
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | 0.003281 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005955 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.003799 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007301 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003829 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004007 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008762 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.003798 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.004313 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007301 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.004636 |
|
||
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | 0.003282 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005955 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.003773 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.004050 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004507 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003829 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.003986 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.003986 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.002902 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.008305 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003289 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005045 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003059 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.004692 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.003960 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.003189 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004044 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.002842 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003206 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003224 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.005929 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004527 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.004992 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003052 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.002870 |
|
||
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004317 |
|
||
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003566 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.004990 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004771 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.006723 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.002969 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003594 |
|
||
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003439 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003170 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.003821 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.007545 |
|
||
| 5 7 2 5 | 13 3 1 2 | 37 48 | (+) 5058 | -0.003231 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.002902 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005045 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003059 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.008305 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003288 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.005929 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.004692 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.003960 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.003189 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004044 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.002842 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003206 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003224 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004318 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (+) 6912 | -0.003192 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.004990 |
|
||
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003439 |
|
||
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003566 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003595 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.007545 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003170 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004527 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.004992 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003052 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.002871 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004771 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.006723 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.002970 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.003821 |
|
||
| 5 6 3 5 | 7 3 1 2 | 34 48 | (+) 7970 | -0.003231 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004194 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.004296 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003745 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.007245 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.003434 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.003606 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003408 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003939 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.002879 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.002847 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004834 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.006480 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.003489 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.003843 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.002852 |
|
||
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.003980 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.004914 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003208 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010231 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004655 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004249 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.004343 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006056 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003401 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.004461 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003666 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.005332 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004833 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.006479 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.003489 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.003843 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.002852 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008761 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.007244 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.004313 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.003434 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.004636 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.003606 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003401 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004194 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.004296 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003745 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010230 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.004461 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.002879 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.004914 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003208 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006056 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.004050 |
|
||
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.003979 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004654 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004249 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.004343 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003666 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.005332 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003408 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003939 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.002847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.002819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1563 % / 0.5024 %
|
||
|
||
||T1||/||T2|| : 12.2804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.685133 |
|
||
| 7 2 | 1 1 | 10 | | -0.685109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.016828 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.016828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.199340
|
||
|
||
|
||
Printed all double excitations greater than 0.016232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8800 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2654 % / 0.8546 %
|
||
|
||
||T1||/||T2|| : 9.3961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 19 | | 0.677270 |
|
||
| 7 2 | 2 1 | 11 | | 0.677271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | 0.008542 |
|
||
| 7 3 3 2 | 2 6 1 1 | 52 15 | (-) 1228 | -0.012155 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | -0.015526 |
|
||
| 1 3 5 2 | 4 6 2 1 | 75 15 | (+) 1251 | -0.004641 |
|
||
| 1 3 5 2 | 10 6 2 1 | 81 15 | (-) 1257 | 0.007572 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | -0.015525 |
|
||
| 5 2 1 3 | 11 2 3 1 | 39 18 | (-) 1467 | -0.012155 |
|
||
| 7 2 3 3 | 5 2 1 1 | 55 18 | (+) 1483 | -0.004641 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (+) 1489 | 0.017304 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | 0.008542 |
|
||
| 1 2 5 3 | 5 2 1 1 | 63 18 | (+) 1491 | 0.005890 |
|
||
| 1 2 5 3 | 10 2 1 1 | 68 18 | (-) 1496 | 0.007572 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | -0.007361 |
|
||
| 6 3 1 1 | 1 3 2 2 | 9 10 | (-) 2940 | -0.006399 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.009383 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.010128 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (+) 2907 | -0.005570 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005068 |
|
||
| 5 3 2 1 | 4 3 1 2 | 28 10 | (+) 2959 | 0.005570 |
|
||
| 5 3 2 1 | 4 3 1 2 | 28 10 | (-) 2959 | -0.009295 |
|
||
| 2 3 5 1 | 7 2 1 3 | 48 16 | (-) 3309 | -0.006921 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.005787 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | 0.007671 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.008549 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | -0.004644 |
|
||
| 6 1 1 3 | 4 1 3 1 | 20 25 | (+) 3776 | -0.004416 |
|
||
| 2 1 5 3 | 3 1 2 1 | 51 25 | (-) 3807 | 0.007727 |
|
||
| 2 1 5 3 | 4 1 2 1 | 52 25 | (+) 3808 | 0.004654 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | -0.004989 |
|
||
| 2 1 5 3 | 4 4 1 1 | 45 28 | (+) 3966 | 0.004428 |
|
||
| 8 7 3 5 | 1 2 1 2 | 39 47 | (+) 5005 | -0.005180 |
|
||
| 7 2 1 1 | 6 3 1 2 | 6 10 | (-) 5852 | 0.006398 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | -0.007361 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.009382 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.010129 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005069 |
|
||
| 5 2 3 1 | 1 3 1 2 | 28 10 | (-) 5874 | -0.009295 |
|
||
| 3 2 5 1 | 4 2 1 3 | 45 16 | (-) 6221 | -0.006921 |
|
||
| 7 1 1 2 | 6 7 2 1 | 14 28 | (+) 6850 | -0.004416 |
|
||
| 7 1 1 2 | 7 7 3 1 | 23 28 | (+) 6859 | 0.006807 |
|
||
| 8 1 2 2 | 1 6 1 1 | 25 27 | (+) 6806 | 0.005433 |
|
||
| 5 1 3 2 | 12 10 1 1 | 39 31 | (+) 7040 | 0.004428 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.005787 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | 0.007671 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.008548 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | -0.004643 |
|
||
| 3 1 5 2 | 4 7 1 1 | 45 28 | (-) 6881 | 0.007728 |
|
||
| 3 1 5 2 | 5 7 1 1 | 46 28 | (+) 6882 | 0.004653 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | -0.004990 |
|
||
| 5 6 3 5 | 9 2 1 2 | 36 47 | (+) 7917 | -0.005180 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.019073 |
|
||
| 8 1 1 1 | 3 13 1 2 | 3 26 | (-) 9044 | 0.005110 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.008154 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.010087 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | (+) 9107 | 0.004469 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (+) 9022 | -0.007287 |
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | (-) 9022 | 0.014194 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.009854 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.014801 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (+) 9026 | 0.005067 |
|
||
| 7 1 2 1 | 7 12 1 2 | 16 25 | (-) 9026 | -0.006542 |
|
||
| 7 1 2 1 | 4 2 1 3 | 13 28 | (-) 9116 | 0.014625 |
|
||
| 7 1 2 1 | 5 2 1 3 | 14 28 | (-) 9117 | 0.004767 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.009220 |
|
||
| 7 1 2 1 | 3 3 1 3 | 12 29 | (-) 9146 | 0.004850 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.017091 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.015671 |
|
||
| 6 1 3 1 | 6 13 1 2 | 23 26 | (-) 9064 | 0.007419 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.004499 |
|
||
| 6 1 3 1 | 4 1 1 3 | 21 27 | (+) 9093 | 0.004629 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.012015 |
|
||
| 4 1 5 1 | 2 12 1 2 | 27 25 | (-) 9037 | 0.004474 |
|
||
| 4 1 5 1 | 1 13 1 2 | 26 26 | (-) 9067 | 0.005595 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.006875 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006038 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (+) 9670 | -0.007286 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | (-) 9670 | 0.014193 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.009854 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.014801 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (+) 9674 | 0.005067 |
|
||
| 7 2 2 2 | 4 7 1 1 | 13 46 | (-) 9674 | -0.006543 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.019074 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (-) 9685 | 0.005111 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.017093 |
|
||
| 4 2 5 2 | 3 7 2 1 | 31 46 | (-) 9692 | 0.004475 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | (+) 9755 | 0.004470 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.009220 |
|
||
| 8 3 1 3 | 3 4 3 1 | 9 50 | (-) 9794 | 0.004850 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (+) 9764 | -0.017303 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.012015 |
|
||
| 7 3 2 3 | 3 3 1 1 | 12 49 | (+) 9766 | -0.005890 |
|
||
| 7 3 2 3 | 8 3 1 1 | 17 49 | (-) 9771 | 0.014625 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.015670 |
|
||
| 6 3 3 3 | 3 1 1 1 | 20 47 | (-) 9712 | 0.007419 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.004498 |
|
||
| 6 3 3 3 | 6 1 1 1 | 23 47 | (-) 9715 | 0.005595 |
|
||
| 6 3 3 3 | 1 2 1 1 | 18 48 | (+) 9741 | 0.004630 |
|
||
| 6 3 3 3 | 1 3 1 1 | 18 49 | (-) 9772 | 0.004767 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.006876 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006039 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.008154 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.010087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.004233
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2112732148598440
|
||
Iter. 1: Coupled cluster CCSD energy : -109.2114138094480040
|
||
Iter. 2: Coupled cluster CCSD energy : -109.2172944865829862
|
||
Iter. 3: Coupled cluster CCSD energy : -109.2175675135025585
|
||
Iter. 4: Coupled cluster CCSD energy : -109.2176843115580880
|
||
Iter. 5: Coupled cluster CCSD energy : -109.2177013079926695
|
||
Iter. 6: Coupled cluster CCSD energy : -109.2177048928262764
|
||
Iter. 7: Coupled cluster CCSD energy : -109.2177054543430756
|
||
Iter. 8: Coupled cluster CCSD energy : -109.2177054727864629
|
||
Iter. 9: Coupled cluster CCSD energy : -109.2177054637241298
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.217705463724
|
||
Final 2-norm of the CC vector function: 5.87611425D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
|
||
Total RSTAR energy: -109.2112732149
|
||
|
||
Total CCSD energy: -109.2177054637
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13845
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7100435630 19.3212681976
|
||
2 0.7775091675 21.1571006832
|
||
3 0.8262330712 22.4829455468
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.507661900762187
|
||
@@ 1 2 -108.440196296240529
|
||
@@ 1 3 -108.391472392545538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5423 %
|
||
|
||
Double Excitation Contribution : 5.4577 %
|
||
|
||
||T1||/||T2|| : 4.1620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.955051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.052935 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.082924 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.049260 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.082924 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.049260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.194466
|
||
|
||
Printed all double excitations greater than 0.046724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1957 %
|
||
|
||
Double Excitation Contribution : 4.8043 %
|
||
|
||
||T1||/||T2|| : 4.4514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.581434 |
|
||
| 2 2 | 1 1 | 40 | | -0.275888 |
|
||
| 3 3 | 1 1 | 47 | | -0.275888 |
|
||
| 5 5 | 1 2 | 68 | | 0.664475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.048397 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.061737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.195137
|
||
|
||
Printed all double excitations greater than 0.043837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0748 %
|
||
|
||
Double Excitation Contribution : 6.9252 %
|
||
|
||
||T1||/||T2|| : 3.6661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.708126 |
|
||
| 5 5 | 1 2 | 68 | | -0.647100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.084215 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.084215 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.078045 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.078045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
Printed all single excitations greater than 0.192951
|
||
|
||
Printed all double excitations greater than 0.052632
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6491922361 17.6654193627
|
||
2 0.7297904130 19.8586073204
|
||
3 0.8181917266 22.2641294296
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.568513227623697
|
||
@@ 1 2 -108.487915050740412
|
||
@@ 1 3 -108.399513737137667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3092 % / 0.8939 %
|
||
|
||
||T1||/||T2|| : 9.0619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.927885 |
|
||
| 5 5 | 1 2 | 68 | | 0.267740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.035374 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.035374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2167 % / 1.0387 %
|
||
|
||
||T1||/||T2|| : 8.8687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.272579 |
|
||
| 1 1 | 2 3 | 28 | | 0.681609 |
|
||
| 5 5 | 1 2 | 68 | | 0.662252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.022591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.198741
|
||
|
||
|
||
Printed all double excitations greater than 0.022409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3306 % / 0.9919 %
|
||
|
||
||T1||/||T2|| : 8.6379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.401939 |
|
||
| 2 2 | 1 1 | 40 | | -0.589645 |
|
||
| 3 3 | 1 1 | 47 | | -0.589645 |
|
||
| 5 5 | 1 2 | 68 | | -0.302004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.023341 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.027411 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.027411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.023000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5707832624 15.5318026541
|
||
2 0.7479975346 20.3540483033
|
||
3 0.7969477203 21.6860506110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.646922201312776
|
||
@@ 2 2 -108.469707929081480
|
||
@@ 2 3 -108.420757743472706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4732 %
|
||
|
||
Double Excitation Contribution : 7.5268 %
|
||
|
||
||T1||/||T2|| : 3.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.942901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.157778 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.061870 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.097896 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.059708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.192326
|
||
|
||
Printed all double excitations greater than 0.054870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7311 %
|
||
|
||
Double Excitation Contribution : 5.2689 %
|
||
|
||
||T1||/||T2|| : 4.2402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.966518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.074537 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.075867 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.078483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194660
|
||
|
||
Printed all double excitations greater than 0.045908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0329 %
|
||
|
||
Double Excitation Contribution : 3.9671 %
|
||
|
||
||T1||/||T2|| : 4.9201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.975271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.071367 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.050022 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046465 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.045151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195993
|
||
|
||
Printed all double excitations greater than 0.039835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4757027958 12.9445315472
|
||
2 0.7272687213 19.7899886001
|
||
3 0.7829171591 21.3042596196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.742002667890404
|
||
@@ 2 2 -108.490436742391907
|
||
@@ 2 3 -108.434788304669453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2116 % / 1.1156 %
|
||
|
||
||T1||/||T2|| : 8.6225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.962705 |
|
||
| 6 5 | 2 2 | 47 | | -0.230560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.027974 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.025749 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.049232 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.025373 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.027917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2890 % / 1.1045 %
|
||
|
||
||T1||/||T2|| : 8.4119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.308972 |
|
||
| 2 1 | 1 3 | 15 | | 0.933896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.023823 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.038269 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.036800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2528 % / 1.0473 %
|
||
|
||
||T1||/||T2|| : 8.7130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.934589 |
|
||
| 2 1 | 1 3 | 15 | | -0.310025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.024461 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.028743 |
|
||
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.025049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5707832624 15.5318026541
|
||
2 0.7479975346 20.3540483033
|
||
3 0.7969477203 21.6860506110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.646922201312776
|
||
@@ 3 2 -108.469707929081480
|
||
@@ 3 3 -108.420757743472706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4732 %
|
||
|
||
Double Excitation Contribution : 7.5268 %
|
||
|
||
||T1||/||T2|| : 3.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.942901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.097896 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.157778 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.061870 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.059708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.192326
|
||
|
||
Printed all double excitations greater than 0.054870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7311 %
|
||
|
||
Double Excitation Contribution : 5.2689 %
|
||
|
||
||T1||/||T2|| : 4.2402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.966518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.074537 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.078483 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.075867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194660
|
||
|
||
Printed all double excitations greater than 0.045908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0329 %
|
||
|
||
Double Excitation Contribution : 3.9671 %
|
||
|
||
||T1||/||T2|| : 4.9201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.975271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.050022 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.071367 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.046465 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.045151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195993
|
||
|
||
Printed all double excitations greater than 0.039835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4757027958 12.9445315472
|
||
2 0.7272687213 19.7899886001
|
||
3 0.7829171591 21.3042596196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.742002667890404
|
||
@@ 3 2 -108.490436742391893
|
||
@@ 3 3 -108.434788304669468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6728 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2116 % / 1.1156 %
|
||
|
||
||T1||/||T2|| : 8.6225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.962705 |
|
||
| 7 5 | 2 2 | 47 | | -0.230560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.049232 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.025373 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.027974 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.027917 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.025749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6065 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2890 % / 1.1045 %
|
||
|
||
||T1||/||T2|| : 8.4119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.308972 |
|
||
| 3 1 | 1 3 | 15 | | 0.933896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.023823 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.036800 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.038269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.023610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6999 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2528 % / 1.0473 %
|
||
|
||
||T1||/||T2|| : 8.7130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.934589 |
|
||
| 3 1 | 1 3 | 15 | | -0.310025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.024461 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.028743 |
|
||
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.025049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198696
|
||
|
||
|
||
Printed all double excitations greater than 0.022805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8509727943 23.1561476592
|
||
2 0.8547433952 23.2587509289
|
||
3 1.0105465973 27.4983717215
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.366732669378123
|
||
@@ 4 2 -108.362962068481536
|
||
@@ 4 3 -108.207158866414090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9036 %
|
||
|
||
Double Excitation Contribution : 4.0964 %
|
||
|
||
||T1||/||T2|| : 4.8386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.691435 |
|
||
| 3 2 | 1 1 | 10 | | 0.691435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.042971 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.040986 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.040986 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.195861
|
||
|
||
Printed all double excitations greater than 0.040479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0644 %
|
||
|
||
Double Excitation Contribution : 3.9356 %
|
||
|
||
||T1||/||T2|| : 4.9406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.692033 |
|
||
| 3 2 | 1 1 | 10 | | -0.692033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 16 8 | 387 | -0.008003 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011909 |
|
||
| 3 2 1 1 | 1 2 2 3 | 8 16 | 803 | 0.008003 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011909 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.016762 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.012609 |
|
||
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011463 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009051 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.016762 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.009051 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.011463 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.022695 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.014210 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.032740 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.015118 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.016762 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.011463 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.009051 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.012609 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.016762 |
|
||
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011463 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009051 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.016512 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.016512 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.016512 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.016512 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.032451 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.009189 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.022695 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.032740 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.014210 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.015118 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.032451 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.009189 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.009663 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.026877 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.024725 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.009663 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | -0.012928 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.009663 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.037362 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.010039 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.028860 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.013275 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.012086 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.010434 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.009309 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.010434 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.037362 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.010044 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.010066 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.010434 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.010071 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.009309 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.010434 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.026877 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.024725 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.009663 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.012928 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.037362 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.010071 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.037362 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.028860 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.013275 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012086 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010044 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.010066 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.010039 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.010044 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.010044 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.012567 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.012043 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012089 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.008878 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.032998 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.016158 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.012567 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.012043 |
|
||
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.008871 |
|
||
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010110 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.008657 |
|
||
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.008871 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.012089 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.008878 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.032998 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.016158 |
|
||
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010110 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.008657 |
|
||
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | 0.008871 |
|
||
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.008871 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013725 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013725 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.008595 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.010591 |
|
||
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | -0.008513 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.012345 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.025130 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.016160 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.009149 |
|
||
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.008595 |
|
||
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.013657 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.010606 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.008828 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.028196 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.016160 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.008595 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.010591 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.010606 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.008828 |
|
||
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.008595 |
|
||
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.013657 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.012345 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.028196 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.016160 |
|
||
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.008513 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.025130 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.016160 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.009149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.196025
|
||
|
||
Printed all double excitations greater than 0.007935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0667 %
|
||
|
||
Double Excitation Contribution : 96.9333 %
|
||
|
||
||T1||/||T2|| : 0.1779
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | -0.166845 |
|
||
| 8 5 | 1 2 | 27 | | 0.049922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.514646 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.773223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9450
|
||
|
||
Printed all single excitations greater than 0.035024
|
||
|
||
Printed all double excitations greater than 0.196909
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8376363872 22.7932455614
|
||
2 0.8557077101 23.2849912709
|
||
3 0.9889620779 26.9110270704
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.380069076486279
|
||
@@ 4 2 -108.361997753625545
|
||
@@ 4 3 -108.228743385839024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1867 % / 0.8871 %
|
||
|
||
||T1||/||T2|| : 9.5982
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.701819 |
|
||
| 3 2 | 1 1 | 10 | | 0.701819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005689 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005689 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.006800 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.005388 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.004870 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.008491 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | (-) 407 | 0.004547 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.005772 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005067 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.010614 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.006904 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.015017 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.007155 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.004870 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.008491 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.005772 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | (-) 1174 | -0.004547 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005388 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.006800 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004344 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.008359 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.008910 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.008359 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004344 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.010945 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.016606 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.004287 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005067 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.010614 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015017 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.006904 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007155 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.010945 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.016606 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.004287 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.007305 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.014165 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.010175 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.012617 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.004884 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005133 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006650 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.016862 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005575 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.009662 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.014826 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005085 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007011 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006037 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.004987 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004248 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005351 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005733 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.016080 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005027 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004526 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005229 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.006601 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.004994 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.004987 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004248 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005351 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005733 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007305 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014165 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.010175 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012617 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.004884 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005133 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006650 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.016080 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004994 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.016862 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.009662 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.014826 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005085 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007011 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006037 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005027 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004526 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005229 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005575 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.006601 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.007054 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006168 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006005 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | (-) 5702 | -0.004362 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015961 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.007837 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007054 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006168 |
|
||
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004482 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005253 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006005 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | (-) 7808 | 0.004362 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.015961 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.007837 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005253 |
|
||
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004482 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006641 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006641 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.005821 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.007587 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.005613 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.006992 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.009846 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005318 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.004977 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.006323 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.004944 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.015447 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008233 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.005821 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.005613 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006323 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.004944 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006992 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.007587 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.015447 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008233 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.009846 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005318 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.004977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.004145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7901 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1983 % / 1.0115 %
|
||
|
||
||T1||/||T2|| : 9.0363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.701804 |
|
||
| 3 2 | 1 1 | 10 | | -0.701804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008005 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005943 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005943 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007093 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.005650 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007093 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.005767 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.011604 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.007175 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.015989 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.007703 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007093 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.005650 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007093 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.004841 |
|
||
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.010362 |
|
||
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005092 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.004841 |
|
||
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005092 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.004841 |
|
||
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006052 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004841 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.012535 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.017128 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.004417 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005767 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011604 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.015989 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007175 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.007703 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.012535 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.017128 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.004417 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.004889 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.007113 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.014407 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.009824 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.012457 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.004889 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005044 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006584 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.004889 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.019541 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005645 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.009415 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.014828 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.004979 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.007000 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006138 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005285 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005470 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005285 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.005849 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.017721 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005098 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | 0.004452 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005161 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005285 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.007645 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.004759 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005470 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005285 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005849 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007113 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.014407 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.009824 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.012457 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.004889 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005044 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006584 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.017721 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.004759 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019541 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.009415 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.014828 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.004979 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007000 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006138 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005098 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004452 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005161 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005645 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007645 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005098 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005098 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.007002 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.006295 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.005688 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.015960 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.008092 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.007002 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006295 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005369 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.005688 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.015960 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.008092 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.005369 |
|
||
| 3 2 5 5 | 1 1 2 2 | 49 49 | (-) 7847 | -0.004623 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006832 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006832 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.007692 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.008939 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.009990 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.006364 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.009490 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.005695 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.005823 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.004625 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005000 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.017819 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.010613 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.007692 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.009990 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.004625 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005000 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.006364 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008939 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017819 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.010613 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.009490 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005695 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.004400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7731 % / 99.2198 %
|
||
|
||
||T1||/||T2|| : 0.0084
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.005899 |
|
||
| 3 2 | 1 1 | 10 | | -0.005899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.515306 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.782019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
|
||
Printed all single excitations greater than 0.001685
|
||
|
||
|
||
Printed all double excitations greater than 0.199993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5644194455 15.3586343882
|
||
2 0.6871956084 18.6995437265
|
||
3 0.7333960747 19.9567223660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.653286018183437
|
||
@@ 5 2 -108.530509855364770
|
||
@@ 5 3 -108.484309389052768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6448 %
|
||
|
||
Double Excitation Contribution : 3.3552 %
|
||
|
||
||T1||/||T2|| : 5.3670
|
||
|
||
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 | 43 | | 0.678822 |
|
||
| 7 3 | 1 1 | 51 | | -0.678822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.060863 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.060863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.196616
|
||
|
||
Printed all double excitations greater than 0.036634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5425 %
|
||
|
||
Double Excitation Contribution : 4.4575 %
|
||
|
||
||T1||/||T2|| : 4.6297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.570122 |
|
||
| 5 1 | 1 3 | 29 | | 0.396534 |
|
||
| 6 2 | 1 1 | 43 | | 0.477025 |
|
||
| 7 3 | 1 1 | 51 | | 0.477025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.055792 |
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.043586 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.043586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.195492
|
||
|
||
Printed all double excitations greater than 0.042226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1334 %
|
||
|
||
Double Excitation Contribution : 5.8666 %
|
||
|
||
||T1||/||T2|| : 4.0057
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.375741 |
|
||
| 1 5 | 2 2 | 73 | | 0.212906 |
|
||
| 5 1 | 1 3 | 29 | | 0.837775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.063391 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.062920 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.072707 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.049076 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.072707 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.049076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.194045
|
||
|
||
Printed all double excitations greater than 0.048442
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4731817303 12.8759298649
|
||
2 0.5157590214 14.0345168917
|
||
3 0.6754094726 18.3788266579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.744523733401891
|
||
@@ 5 2 -108.701946442299970
|
||
@@ 5 3 -108.542295991127943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1436 % / 0.4347 %
|
||
|
||
||T1||/||T2|| : 13.1119
|
||
|
||
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 | 43 | | 0.669891 |
|
||
| 6 2 | 2 1 | 44 | | -0.205960 |
|
||
| 7 3 | 1 1 | 51 | | 0.669891 |
|
||
| 7 3 | 2 1 | 52 | | -0.205960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003688 |
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003282 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003282 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003688 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.008666 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003284 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004526 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006119 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003484 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.003900 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003340 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.003859 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.005726 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004196 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.011685 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003338 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003606 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007324 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004004 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003157 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003306 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003900 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003340 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004526 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003606 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007324 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.003859 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.005726 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004196 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004004 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003157 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.003590 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.008666 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006176 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004224 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.003996 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003384 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009293 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003284 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003663 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011685 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003338 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003306 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006119 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003484 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003851 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004590 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003851 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004590 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003240 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.009700 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003713 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.009700 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003713 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003814 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003814 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.008584 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003073 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005205 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.004937 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004191 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.003964 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003186 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003499 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003502 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004243 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.008584 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004308 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003807 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003341 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.007219 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.004605 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003234 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004628 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008265 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003642 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010030 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.003864 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007275 |
|
||
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003807 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005288 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010030 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.003864 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003240 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.009700 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003713 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009700 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003713 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003814 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003814 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003073 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005205 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.004937 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004191 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.003964 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003186 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003499 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003502 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.008584 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004243 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008584 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010030 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.003864 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004308 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007275 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010030 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003807 |
|
||
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003807 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003341 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.007219 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004605 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003234 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004628 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008265 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003642 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003864 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005288 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.003900 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.003900 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.003590 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009293 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006176 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004224 |
|
||
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.003996 |
|
||
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003384 |
|
||
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199421
|
||
|
||
|
||
Printed all double excitations greater than 0.003042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 0.5007 %
|
||
|
||
||T1||/||T2|| : 12.7494
|
||
|
||
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 | 43 | | -0.678457 |
|
||
| 7 3 | 1 1 | 51 | | 0.678457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003415 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003415 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.003856 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.011978 |
|
||
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004572 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.004820 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005342 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.008589 |
|
||
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005238 |
|
||
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004734 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005436 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.003913 |
|
||
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003363 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.003858 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003545 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.004151 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.006983 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.004547 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.011911 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003318 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.003940 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.006604 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003312 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003639 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003354 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003302 |
|
||
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004349 |
|
||
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003295 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.003858 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003545 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.004820 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005342 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003940 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.006604 |
|
||
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003363 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004151 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006983 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004547 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003312 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003639 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003354 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.006527 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.003856 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.008589 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003470 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005238 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004734 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004349 |
|
||
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003295 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003458 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.011978 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003625 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004572 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.011911 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003318 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003302 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005436 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003913 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004128 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004128 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003346 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.009929 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003926 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005257 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003574 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003808 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003128 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005212 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005135 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004409 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004115 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003243 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003633 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003475 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004492 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.008579 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004279 |
|
||
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.005876 |
|
||
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003424 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003785 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.003701 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008088 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003350 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.004977 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004662 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.008484 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003683 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.009821 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003776 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003749 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005165 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003346 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005257 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003574 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.009929 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003926 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003808 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003128 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005212 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005135 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004409 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004115 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003243 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003633 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003475 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004492 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.008579 |
|
||
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003749 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004279 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.005876 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003424 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.009821 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003785 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003701 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008088 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003350 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.004977 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004662 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008484 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003683 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003776 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005165 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004247 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.005736 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003271 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.005608 |
|
||
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.003630 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004878 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003677 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006485 |
|
||
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003236 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004247 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.005736 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003271 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.005608 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.006527 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.003630 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003458 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003625 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003236 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003470 |
|
||
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004878 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003677 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
|
||
Printed all single excitations greater than 0.199388
|
||
|
||
|
||
Printed all double excitations greater than 0.003128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1924 % / 0.8367 %
|
||
|
||
||T1||/||T2|| : 9.8067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.486064 |
|
||
| 1 5 | 2 2 | 73 | | 0.253501 |
|
||
| 5 1 | 1 3 | 29 | | 0.809548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.024988 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.024988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020289
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4727255264 12.8635159253
|
||
2 0.8055021916 21.9188296189
|
||
3 0.8542765248 23.2460467387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.744979937303000
|
||
@@ 6 2 -108.412203272074592
|
||
@@ 6 3 -108.363428938893193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7112 %
|
||
|
||
Double Excitation Contribution : 5.2888 %
|
||
|
||
||T1||/||T2|| : 4.2318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.951001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.122396 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.078089 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.052331 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.194639
|
||
|
||
Printed all double excitations greater than 0.045995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9851 %
|
||
|
||
Double Excitation Contribution : 6.0149 %
|
||
|
||
||T1||/||T2|| : 3.9529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.961268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 12 3 1 | 30 33 | 2718 | -0.049378 |
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.084868 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.087868 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.055859 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.057148 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.056038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193892
|
||
|
||
Printed all double excitations greater than 0.049051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3829 %
|
||
|
||
Double Excitation Contribution : 4.6171 %
|
||
|
||
||T1||/||T2|| : 4.5452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 25 | | 0.968927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047561 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.056503 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.048465 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.071553 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.047395 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.060385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195328
|
||
|
||
Printed all double excitations greater than 0.042975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4185064743 11.3881404661
|
||
2 0.7922835574 21.5591322823
|
||
3 0.8457188536 23.0131806587
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.799198989440455
|
||
@@ 6 2 -108.425421906373131
|
||
@@ 6 3 -108.371986610130762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2204 % / 0.9119 %
|
||
|
||
||T1||/||T2|| : 9.3445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.964501 |
|
||
| 6 1 | 2 3 | 18 | | -0.230826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.024382 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.042890 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.023014 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022181 |
|
||
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.023523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2127 % / 1.3857 %
|
||
|
||
||T1||/||T2|| : 7.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.951642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.042448 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.041840 |
|
||
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.029320 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.032432 |
|
||
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.025711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2691 % / 1.1832 %
|
||
|
||
||T1||/||T2|| : 8.2377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 25 | | 0.965060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.029614 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.024243 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.025126 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.028325 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.031218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
|
||
Printed all double excitations greater than 0.024102
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4727255264 12.8635159253
|
||
2 0.8055021916 21.9188296189
|
||
3 0.8542765248 23.2460467387
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.744979937303000
|
||
@@ 7 2 -108.412203272074578
|
||
@@ 7 3 -108.363428938893207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7112 %
|
||
|
||
Double Excitation Contribution : 5.2888 %
|
||
|
||
||T1||/||T2|| : 4.2318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.951001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.078089 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.122396 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.052331 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.047588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.194639
|
||
|
||
Printed all double excitations greater than 0.045995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9851 %
|
||
|
||
Double Excitation Contribution : 6.0149 %
|
||
|
||
||T1||/||T2|| : 3.9529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.961268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 4 2 1 | 26 28 | 2294 | -0.049378 |
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.087868 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.084868 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.055859 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.057148 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.056038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.193892
|
||
|
||
Printed all double excitations greater than 0.049051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3829 %
|
||
|
||
Double Excitation Contribution : 4.6171 %
|
||
|
||
||T1||/||T2|| : 4.5452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 28 | | 0.968927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.047561 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.047395 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.060385 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.048465 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.056503 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.071553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195328
|
||
|
||
Printed all double excitations greater than 0.042975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4185064743 11.3881404661
|
||
2 0.7922835574 21.5591322823
|
||
3 0.8457188536 23.0131806587
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.799198989440455
|
||
@@ 7 2 -108.425421906373117
|
||
@@ 7 3 -108.371986610130776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2204 % / 0.9119 %
|
||
|
||
||T1||/||T2|| : 9.3445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.964501 |
|
||
| 7 1 | 2 3 | 18 | | -0.230826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.023523 |
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.042890 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.024382 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.023014 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.022181 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198865
|
||
|
||
|
||
Printed all double excitations greater than 0.021282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2127 % / 1.3857 %
|
||
|
||
||T1||/||T2|| : 7.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.951642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.041840 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.042448 |
|
||
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.025711 |
|
||
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.029320 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.032432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.198395
|
||
|
||
|
||
Printed all double excitations greater than 0.025286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2691 % / 1.1832 %
|
||
|
||
||T1||/||T2|| : 8.2377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 28 | | 0.965060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.028325 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.031218 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.024243 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.029614 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.025126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198542
|
||
|
||
|
||
Printed all double excitations greater than 0.024102
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5527387327 15.0407860237
|
||
2 0.5644194454 15.3586343831
|
||
3 1.0813949573 29.4262536654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.664966731005507
|
||
@@ 8 2 -108.653286018370579
|
||
@@ 8 3 -108.136310506437283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6316 %
|
||
|
||
Double Excitation Contribution : 2.3684 %
|
||
|
||
||T1||/||T2|| : 6.4205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | -0.678708 |
|
||
| 7 2 | 1 1 | 10 | | 0.678708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006739 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007190 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010156 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006739 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011232 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.011360 |
|
||
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009967 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.011925 |
|
||
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009560 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.018832 |
|
||
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009560 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013030 |
|
||
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010687 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007936 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011232 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.011360 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.018832 |
|
||
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009560 |
|
||
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009967 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.011925 |
|
||
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009560 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013030 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007190 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010156 |
|
||
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010687 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007936 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008001 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008001 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006678 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.019596 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007802 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.019596 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007802 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007018 |
|
||
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007018 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.006456 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.007121 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010016 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.010438 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.008771 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008178 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006670 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007391 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006674 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.017340 |
|
||
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.017340 |
|
||
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011642 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011642 |
|
||
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007684 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.020354 |
|
||
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.007740 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007684 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011142 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.020354 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.007740 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006678 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.019596 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007802 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.019596 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007802 |
|
||
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007018 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007018 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.017340 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.006456 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.007121 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010016 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.010438 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.008771 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008178 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006670 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007391 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006674 |
|
||
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.017340 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011642 |
|
||
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011642 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.020354 |
|
||
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007684 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.020354 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.007740 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007684 |
|
||
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.007740 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011142 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011232 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.010844 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.010076 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009560 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007356 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006783 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006471 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.014994 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.011360 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.009320 |
|
||
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.010696 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011005 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007576 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006664 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.018687 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.010604 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.010757 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013030 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014193 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.016983 |
|
||
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009560 |
|
||
| 4 1 5 1 | 1 12 2 2 | 29 25 | 9039 | 0.006503 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.013149 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.014994 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.011360 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.009320 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.010844 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.010076 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009560 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011232 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.018687 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.016983 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009560 |
|
||
| 8 3 1 3 | 2 1 1 1 | 2 47 | 9694 | -0.006503 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006783 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011005 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007576 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014193 |
|
||
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.010696 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006664 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.010604 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.010757 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013030 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.013149 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007356 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.197617
|
||
|
||
Printed all double excitations greater than 0.006156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6448 %
|
||
|
||
Double Excitation Contribution : 3.3552 %
|
||
|
||
||T1||/||T2|| : 5.3670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.678822 |
|
||
| 7 2 | 1 1 | 10 | | 0.678822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.060863 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.060863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.196616
|
||
|
||
Printed all double excitations greater than 0.036634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3989 %
|
||
|
||
Double Excitation Contribution : 6.6011 %
|
||
|
||
||T1||/||T2|| : 3.7615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 19 | | 0.663562 |
|
||
| 7 2 | 2 1 | 11 | | -0.663606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.054632 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.054629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
Printed all single excitations greater than 0.193286
|
||
|
||
Printed all double excitations greater than 0.051385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5157594781 14.0345293173
|
||
2 0.5479162771 14.9095603305
|
||
3 1.0220799154 27.8122092705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.701945985667805
|
||
@@ 8 2 -108.669789186644792
|
||
@@ 8 3 -108.195625548349881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 0.5007 %
|
||
|
||
||T1||/||T2|| : 12.7496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.678455 |
|
||
| 7 2 | 1 1 | 10 | | 0.678456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003415 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.004985 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004664 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003415 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.003858 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005674 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005055 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007331 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003875 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.003858 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.006527 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005055 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003459 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007331 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003625 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005674 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.004985 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003470 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004664 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003875 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004128 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004128 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003346 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.009927 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003926 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005257 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003575 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003807 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003129 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005214 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005134 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004408 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004115 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003243 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003633 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003475 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.008581 |
|
||
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004490 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.003703 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.008086 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003348 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.004975 |
|
||
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004279 |
|
||
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003749 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.005876 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004662 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.008483 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003683 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003677 |
|
||
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003425 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003785 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005164 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.009821 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003776 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003346 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005257 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003575 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.009927 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003926 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003807 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.008581 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003129 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005214 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005134 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004408 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004115 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003243 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003633 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003475 |
|
||
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004490 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004279 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.005876 |
|
||
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003425 |
|
||
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003749 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003677 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.009821 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003776 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003785 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.003703 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.008086 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003348 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.004975 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004662 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.008483 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003683 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005164 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004247 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.005735 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003545 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.005280 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004755 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004878 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003310 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003639 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003354 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003265 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.004154 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.006982 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003271 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.005611 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004547 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005436 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.003913 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003363 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.010485 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.004819 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005343 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006485 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.006840 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006194 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.003938 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.006606 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.004154 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.006982 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003271 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.005611 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004547 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.006527 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.005280 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003459 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004755 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003625 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004878 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004247 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.005735 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003545 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.010485 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006194 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003354 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005436 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.003913 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.006840 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003470 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003363 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.004819 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005343 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006485 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.003938 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.006606 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003310 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003639 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.199388
|
||
|
||
|
||
Printed all double excitations greater than 0.003128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1367 % / 0.8510 %
|
||
|
||
||T1||/||T2|| : 10.0122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.683042 |
|
||
| 7 2 | 1 1 | 10 | | -0.683042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.030967 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.030967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.199010
|
||
|
||
|
||
Printed all double excitations greater than 0.019877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.2056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7636 % / 91.0308 %
|
||
|
||
||T1||/||T2|| : 0.2990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.238715 |
|
||
| 8 1 | 1 3 | 7 | | -0.136079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.638863 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.638863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.057291
|
||
|
||
|
||
Printed all double excitations greater than 0.191619
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 81
|
||
Number of t2 amplitudes : 13764
|
||
Total number of amplitudes in ccsd : 13845
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.2177054637241298
|
||
Iter. 1: Coupled cluster CC3 energy : -109.2310585126303266
|
||
Iter. 2: Coupled cluster CC3 energy : -109.2307572182656941
|
||
Iter. 3: Coupled cluster CC3 energy : -109.2310829663869640
|
||
Iter. 4: Coupled cluster CC3 energy : -109.2310909357996422
|
||
Iter. 5: Coupled cluster CC3 energy : -109.2310914577312815
|
||
Iter. 6: Coupled cluster CC3 energy : -109.2310921136199937
|
||
Iter. 7: Coupled cluster CC3 energy : -109.2310923961090907
|
||
Iter. 8: Coupled cluster CC3 energy : -109.2310924124674330
|
||
Iter. 9: Coupled cluster CC3 energy : -109.2310924160974537
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.231092416097
|
||
Final 2-norm of the CC vector function: 1.86683267D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
|
||
Total RSTAR energy: -109.2177054637
|
||
|
||
Total CC3 energy: -109.2310924161
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13845
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.826233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7068683842 19.2348671887
|
||
2 0.7746612424 21.0796047006
|
||
3 0.8227355040 22.3877719019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.524224031885979
|
||
@@ 1 2 -108.456431173658089
|
||
@@ 1 3 -108.408356912120922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9011 %
|
||
|
||
Double Excitation Contribution : 7.0989 %
|
||
|
||
||T1||/||T2|| : 3.6176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.947568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063792 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.097909 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.054074 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.097909 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.054074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.192770
|
||
|
||
Printed all double excitations greater than 0.053288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1505 %
|
||
|
||
Double Excitation Contribution : 5.8495 %
|
||
|
||
||T1||/||T2|| : 4.0119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.578811 |
|
||
| 2 2 | 1 1 | 40 | | -0.277859 |
|
||
| 3 3 | 1 1 | 47 | | -0.277859 |
|
||
| 5 5 | 1 2 | 68 | | 0.659614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.053423 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067855 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051241 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194062
|
||
|
||
Printed all double excitations greater than 0.048372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1873 %
|
||
|
||
Double Excitation Contribution : 9.8127 %
|
||
|
||
||T1||/||T2|| : 3.0316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.697477 |
|
||
| 5 5 | 1 2 | 68 | | -0.636795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.105570 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.105570 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.093001 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.093001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.189934
|
||
|
||
Printed all double excitations greater than 0.062650
|
||
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= 0.822736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706865 19.234773
|
||
2 0.774663 21.079640
|
||
3 0.822739 22.387867
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.408353418350785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9013 %
|
||
|
||
Double Excitation Contribution : 7.0987 %
|
||
|
||
||T1||/||T2|| : 3.6176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.947567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063791 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.097907 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.054074 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.097907 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.054074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.192771
|
||
|
||
Printed all double excitations greater than 0.053287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1505 %
|
||
|
||
Double Excitation Contribution : 5.8495 %
|
||
|
||
||T1||/||T2|| : 4.0119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.578818 |
|
||
| 2 2 | 1 1 | 40 | | -0.277860 |
|
||
| 3 3 | 1 1 | 47 | | -0.277860 |
|
||
| 5 5 | 1 2 | 68 | | 0.659603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.053422 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067855 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051236 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194062
|
||
|
||
Printed all double excitations greater than 0.048371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1906 %
|
||
|
||
Double Excitation Contribution : 9.8094 %
|
||
|
||
||T1||/||T2|| : 3.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.697482 |
|
||
| 5 5 | 1 2 | 68 | | -0.636814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | -0.105545 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | -0.105545 |
|
||
| 1 6 5 2 | 2 1 2 1 | 73 43 | 9289 | 0.092980 |
|
||
| 1 7 5 3 | 2 1 2 1 | 73 51 | 9297 | 0.092980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.189937
|
||
|
||
Printed all double excitations greater than 0.062640
|
||
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= 0.774663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706892 19.235511
|
||
2 0.774705 21.080796
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.456387411175342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9321 %
|
||
|
||
Double Excitation Contribution : 7.0679 %
|
||
|
||
||T1||/||T2|| : 3.6261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.947726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063544 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.097623 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.054014 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.097623 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.054014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.192803
|
||
|
||
Printed all double excitations greater than 0.053171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1686 %
|
||
|
||
Double Excitation Contribution : 5.8314 %
|
||
|
||
||T1||/||T2|| : 4.0185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.578860 |
|
||
| 2 2 | 1 1 | 40 | | -0.277783 |
|
||
| 3 3 | 1 1 | 47 | | -0.277783 |
|
||
| 5 5 | 1 2 | 68 | | 0.659717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | -0.053320 |
|
||
| 5 1 5 1 | 1 2 2 3 | 68 28 | 2306 | -0.067743 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | 7550 | 0.051083 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | 7922 | 0.051083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.194081
|
||
|
||
Printed all double excitations greater than 0.048296
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.706925 19.236417
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.524167083019478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2364 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9725 %
|
||
|
||
Double Excitation Contribution : 7.0275 %
|
||
|
||
||T1||/||T2|| : 3.6373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.947944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.063243 |
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | 9217 | 0.097257 |
|
||
| 1 6 5 2 | 1 2 2 1 | 72 44 | 9218 | -0.053928 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | 9225 | 0.097257 |
|
||
| 1 7 5 3 | 1 2 2 1 | 72 52 | 9226 | -0.053928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.192844
|
||
|
||
Printed all double excitations greater than 0.053019
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27609
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818192
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6466292756 17.5956776602
|
||
2 0.7281638264 19.8143456481
|
||
3 0.8142112290 22.1558145817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.584463140481816
|
||
@@ 1 2 -108.502928589691180
|
||
@@ 1 3 -108.416881187048816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3916 % / 1.1256 %
|
||
|
||
||T1||/||T2|| : 8.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.925447 |
|
||
| 5 5 | 1 2 | 68 | | 0.269937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.040905 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.040905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4228 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 1.3075 %
|
||
|
||
||T1||/||T2|| : 7.8996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.268113 |
|
||
| 1 1 | 2 3 | 28 | | 0.680701 |
|
||
| 5 5 | 1 2 | 68 | | 0.662418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025188 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.026554 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.025120 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.025120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4009 % / 1.2000 %
|
||
|
||
||T1||/||T2|| : 7.8399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.349280 |
|
||
| 2 2 | 1 1 | 40 | | -0.618684 |
|
||
| 3 3 | 1 1 | 47 | | -0.618684 |
|
||
| 5 5 | 1 2 | 68 | | -0.249610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.028323 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.030746 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.030746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025306
|
||
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= 0.814211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646624 17.595531
|
||
2 0.728158 19.814189
|
||
3 0.814209 22.155742
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.416883849596829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3916 % / 1.1257 %
|
||
|
||
||T1||/||T2|| : 8.0566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.925464 |
|
||
| 5 5 | 1 2 | 68 | | 0.269899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.040906 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.040906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 1.3075 %
|
||
|
||
||T1||/||T2|| : 7.8998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.268065 |
|
||
| 1 1 | 2 3 | 28 | | 0.680700 |
|
||
| 5 5 | 1 2 | 68 | | 0.662437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025187 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.026554 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | 0.025120 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | 0.025120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4009 % / 1.2000 %
|
||
|
||
||T1||/||T2|| : 7.8399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 28 | | 0.349291 |
|
||
| 2 2 | 1 1 | 40 | | -0.618685 |
|
||
| 3 3 | 1 1 | 47 | | -0.618685 |
|
||
| 5 5 | 1 2 | 68 | | -0.249601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 47 40 | (+) 1121 | 0.028323 |
|
||
| 6 5 2 1 | 1 1 1 3 | 43 29 | (-) 7550 | -0.030746 |
|
||
| 7 5 3 1 | 1 1 1 3 | 51 29 | (-) 7922 | -0.030746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198393
|
||
|
||
|
||
Printed all double excitations greater than 0.025305
|
||
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= 0.728158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646672 17.596834
|
||
2 0.728190 19.815067
|
||
|
||
Converged root to diff. -0.000032 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.502902082019403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3891 % / 1.1195 %
|
||
|
||
||T1||/||T2|| : 8.0800
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.925611 |
|
||
| 5 5 | 1 2 | 68 | | 0.269667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.040753 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.040753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198486
|
||
|
||
|
||
Printed all double excitations greater than 0.024565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2678 % / 1.2995 %
|
||
|
||
||T1||/||T2|| : 7.9249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.267994 |
|
||
| 1 1 | 2 3 | 28 | | 0.680679 |
|
||
| 5 5 | 1 2 | 68 | | 0.662560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 28 27 | (-) 405 | 0.025076 |
|
||
| 5 1 5 1 | 1 1 2 3 | 68 27 | (-) 2305 | 0.026409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025038
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.646672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.646719 17.598128
|
||
|
||
Converged root to diff. -0.000048 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.584373080829494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4998 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3869 % / 1.1133 %
|
||
|
||
||T1||/||T2|| : 8.1029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.925693 |
|
||
| 5 5 | 1 2 | 68 | | 0.269551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 2 1 | 72 43 | (-) 9217 | -0.040599 |
|
||
| 1 7 5 3 | 1 1 2 1 | 72 51 | (-) 9225 | -0.040599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5678290212 15.4514136627
|
||
2 0.7455741932 20.2881058281
|
||
3 0.7907061441 21.5162086854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.663263394850063
|
||
@@ 2 2 -108.485518222900808
|
||
@@ 2 3 -108.440386271956612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9054 %
|
||
|
||
Double Excitation Contribution : 10.0946 %
|
||
|
||
||T1||/||T2|| : 2.9843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.929220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.191071 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070442 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.119738 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.074896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.189637
|
||
|
||
Printed all double excitations greater than 0.063544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2105 %
|
||
|
||
Double Excitation Contribution : 6.7895 %
|
||
|
||
||T1||/||T2|| : 3.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.959859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087390 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.088467 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193091
|
||
|
||
Printed all double excitations greater than 0.052113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0711 %
|
||
|
||
Double Excitation Contribution : 4.9289 %
|
||
|
||
||T1||/||T2|| : 4.3919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.970893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081274 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058478 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054856 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195009
|
||
|
||
Printed all double excitations greater than 0.044402
|
||
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= 0.790706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567838 15.451662
|
||
2 0.745578 20.288196
|
||
3 0.790721 21.516606
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.440371680499979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9095 %
|
||
|
||
Double Excitation Contribution : 10.0905 %
|
||
|
||
||T1||/||T2|| : 2.9850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.929243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.191027 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070433 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.119702 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.074882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.189641
|
||
|
||
Printed all double excitations greater than 0.063531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2135 %
|
||
|
||
Double Excitation Contribution : 6.7865 %
|
||
|
||
||T1||/||T2|| : 3.7061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.959873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087361 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.088444 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.092209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193094
|
||
|
||
Printed all double excitations greater than 0.052102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0728 %
|
||
|
||
Double Excitation Contribution : 4.9272 %
|
||
|
||
||T1||/||T2|| : 4.3927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.970901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 8 7 1 3 | 45 33 | 1741 | -0.081255 |
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | 1748 | -0.058463 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054841 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | 7246 | 0.054386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044395
|
||
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= 0.745578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567893 15.453161
|
||
2 0.745595 20.288674
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.485497330271770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9497 %
|
||
|
||
Double Excitation Contribution : 10.0503 %
|
||
|
||
||T1||/||T2|| : 2.9916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.929467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.190524 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070350 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.119346 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.074678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.189684
|
||
|
||
Printed all double excitations greater than 0.063404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2386 %
|
||
|
||
Double Excitation Contribution : 6.7614 %
|
||
|
||
||T1||/||T2|| : 3.7135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 15 | | 0.960004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087131 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.088246 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.091988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193120
|
||
|
||
Printed all double excitations greater than 0.052005
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568109 15.459024
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568109 15.459019
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.662983911152381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0924 %
|
||
|
||
Double Excitation Contribution : 9.9076 %
|
||
|
||
||T1||/||T2|| : 3.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.930263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.188739 |
|
||
| 6 5 1 1 | 5 12 2 2 | 13 26 | 7218 | -0.070029 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.118129 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | 11402 | 0.073916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.189834
|
||
|
||
Printed all double excitations greater than 0.062953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4751499444 12.9294876936
|
||
2 0.7255387931 19.7429148573
|
||
3 0.7777551131 21.1637932041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.755942471726357
|
||
@@ 2 2 -108.505553623032952
|
||
@@ 2 3 -108.453337302987023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2614 % / 1.4239 %
|
||
|
||
||T1||/||T2|| : 7.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.960717 |
|
||
| 6 5 | 2 2 | 47 | | -0.231281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.032224 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030788 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.059796 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028976 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032284 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.028068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3672 % / 1.4003 %
|
||
|
||
||T1||/||T2|| : 7.4550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.325624 |
|
||
| 2 1 | 1 3 | 15 | | 0.926125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.027330 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.044158 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3328 %
|
||
|
||
||T1||/||T2|| : 7.7144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.931247 |
|
||
| 2 1 | 1 3 | 15 | | -0.315104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028528 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.034920 |
|
||
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.029494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025710
|
||
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= 0.777755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475145 12.929346
|
||
2 0.725530 19.742666
|
||
3 0.777755 21.163802
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.453336972343010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2614 % / 1.4239 %
|
||
|
||
||T1||/||T2|| : 7.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.960717 |
|
||
| 6 5 | 2 2 | 47 | | -0.231280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.032224 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030788 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.059796 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028976 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032284 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.028067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3672 % / 1.4004 %
|
||
|
||
||T1||/||T2|| : 7.4548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.325544 |
|
||
| 2 1 | 1 3 | 15 | | 0.926153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.027329 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.044158 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3328 %
|
||
|
||
||T1||/||T2|| : 7.7145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.931265 |
|
||
| 2 1 | 1 3 | 15 | | -0.315049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 7 7 2 3 | 52 33 | (-) 1748 | 0.028529 |
|
||
| 2 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.034919 |
|
||
| 1 5 2 5 | 7 3 1 2 | 28 70 | (-) 3685 | -0.029492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025710
|
||
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= 0.725530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475190 12.930577
|
||
2 0.725555 19.743364
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.505537126009372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 1.4186 %
|
||
|
||
||T1||/||T2|| : 7.6523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.960761 |
|
||
| 6 5 | 2 2 | 47 | | -0.231231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.032138 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030686 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.059621 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028935 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.032191 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.027996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3656 % / 1.3948 %
|
||
|
||
||T1||/||T2|| : 7.4702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | 0.325440 |
|
||
| 2 1 | 1 3 | 15 | | 0.926237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 7 3 1 2 | 28 70 | (+) 3685 | -0.027253 |
|
||
| 6 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.044045 |
|
||
| 6 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.042460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
|
||
Printed all double excitations greater than 0.026536
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475376 12.935651
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475377 12.935655
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.755715831365080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2570 % / 1.3960 %
|
||
|
||
||T1||/||T2|| : 7.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 46 | | 0.960937 |
|
||
| 6 5 | 2 2 | 47 | | -0.231027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.031799 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (+) 7225 | 0.030319 |
|
||
| 6 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.058872 |
|
||
| 6 5 1 1 | 5 12 3 2 | 21 26 | (-) 7226 | 0.028743 |
|
||
| 8 5 3 1 | 3 12 1 2 | 41 26 | (-) 7246 | 0.031826 |
|
||
| 6 5 3 3 | 5 4 1 1 | 22 31 | (-) 11402 | -0.027633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
|
||
Printed all double excitations greater than 0.025714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12208
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.796948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5678290212 15.4514136627
|
||
2 0.7455741932 20.2881058281
|
||
3 0.7907061441 21.5162086854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.663263394850063
|
||
@@ 3 2 -108.485518222900836
|
||
@@ 3 3 -108.440386271956612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9054 %
|
||
|
||
Double Excitation Contribution : 10.0946 %
|
||
|
||
||T1||/||T2|| : 2.9843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.929220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.119738 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.191071 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070442 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.074896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.189637
|
||
|
||
Printed all double excitations greater than 0.063544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2105 %
|
||
|
||
Double Excitation Contribution : 6.7895 %
|
||
|
||
||T1||/||T2|| : 3.7052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.959859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087390 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092232 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.088467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193091
|
||
|
||
Printed all double excitations greater than 0.052113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0711 %
|
||
|
||
Double Excitation Contribution : 4.9289 %
|
||
|
||
||T1||/||T2|| : 4.3919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.970893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058478 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081274 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054856 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195009
|
||
|
||
Printed all double excitations greater than 0.044402
|
||
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= 0.790706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567838 15.451662
|
||
2 0.745578 20.288196
|
||
3 0.790721 21.516606
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.440371680499993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9095 %
|
||
|
||
Double Excitation Contribution : 10.0905 %
|
||
|
||
||T1||/||T2|| : 2.9850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.929243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.119702 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.191027 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070433 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.074882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.189641
|
||
|
||
Printed all double excitations greater than 0.063531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2135 %
|
||
|
||
Double Excitation Contribution : 6.7865 %
|
||
|
||
||T1||/||T2|| : 3.7061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.959873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087361 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.092209 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.088444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193094
|
||
|
||
Printed all double excitations greater than 0.052102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0728 %
|
||
|
||
Double Excitation Contribution : 4.9272 %
|
||
|
||
||T1||/||T2|| : 4.3927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.970901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | 1984 | -0.058463 |
|
||
| 1 1 3 1 | 6 12 1 3 | 30 38 | 1991 | -0.081255 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | 3672 | 0.054841 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | 7246 | 0.054386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044395
|
||
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= 0.745578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.567893 15.453161
|
||
2 0.745595 20.288674
|
||
|
||
Converged root to diff. -0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.485497330271798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9497 %
|
||
|
||
Double Excitation Contribution : 10.0503 %
|
||
|
||
||T1||/||T2|| : 2.9916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.929467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.119346 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.190524 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070350 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.074678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.189684
|
||
|
||
Printed all double excitations greater than 0.063404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2386 %
|
||
|
||
Double Excitation Contribution : 6.7614 %
|
||
|
||
||T1||/||T2|| : 3.7135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 15 | | 0.960004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 1 | 3 9 2 2 | 48 22 | 1161 | -0.087131 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | 9905 | 0.091988 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | 9913 | 0.088246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.193120
|
||
|
||
Printed all double excitations greater than 0.052005
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568109 15.459024
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568109 15.459019
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.662983911152395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0924 %
|
||
|
||
Double Excitation Contribution : 9.9076 %
|
||
|
||
||T1||/||T2|| : 3.0155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.930263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | 7217 | 0.118129 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | 7225 | 0.188739 |
|
||
| 7 5 1 1 | 5 12 3 2 | 21 26 | 7226 | -0.070029 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | 10962 | 0.073916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.189834
|
||
|
||
Printed all double excitations greater than 0.062953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24363
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.782917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4751499444 12.9294876936
|
||
2 0.7255387931 19.7429148573
|
||
3 0.7777551131 21.1637932041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.755942471726357
|
||
@@ 3 2 -108.505553623032966
|
||
@@ 3 3 -108.453337302987038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2614 % / 1.4239 %
|
||
|
||
||T1||/||T2|| : 7.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.960717 |
|
||
| 7 5 | 2 2 | 47 | | -0.231281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.059796 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028976 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.032224 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032284 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030788 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.028068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3672 % / 1.4003 %
|
||
|
||
||T1||/||T2|| : 7.4550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.325624 |
|
||
| 3 1 | 1 3 | 15 | | 0.926125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.027330 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042570 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.044158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3328 %
|
||
|
||
||T1||/||T2|| : 7.7144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.931247 |
|
||
| 3 1 | 1 3 | 15 | | -0.315104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028528 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.034920 |
|
||
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.029494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025710
|
||
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= 0.777755
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475145 12.929346
|
||
2 0.725530 19.742666
|
||
3 0.777755 21.163802
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.453336972343010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2614 % / 1.4239 %
|
||
|
||
||T1||/||T2|| : 7.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.960717 |
|
||
| 7 5 | 2 2 | 47 | | -0.231280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.059796 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028976 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.032224 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032284 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030788 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.028067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3672 % / 1.4004 %
|
||
|
||
||T1||/||T2|| : 7.4548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.325544 |
|
||
| 3 1 | 1 3 | 15 | | 0.926153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.027329 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042572 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.044158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198225
|
||
|
||
|
||
Printed all double excitations greater than 0.026590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3197 % / 1.3328 %
|
||
|
||
||T1||/||T2|| : 7.7145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.931265 |
|
||
| 3 1 | 1 3 | 15 | | -0.315049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 1984 | 0.028529 |
|
||
| 3 5 1 5 | 1 3 3 2 | 15 70 | (-) 3672 | 0.034919 |
|
||
| 1 5 3 5 | 11 3 1 2 | 35 70 | (-) 3692 | -0.029492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198341
|
||
|
||
|
||
Printed all double excitations greater than 0.025710
|
||
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= 0.725530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475190 12.930577
|
||
2 0.725555 19.743364
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.505537126009401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3210 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 1.4186 %
|
||
|
||
||T1||/||T2|| : 7.6523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.960761 |
|
||
| 7 5 | 2 2 | 47 | | -0.231231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.059621 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028935 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.032138 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.032191 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030686 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.027996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198314
|
||
|
||
|
||
Printed all double excitations greater than 0.025915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3656 % / 1.3948 %
|
||
|
||
||T1||/||T2|| : 7.4702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | 0.325440 |
|
||
| 3 1 | 1 3 | 15 | | 0.926237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 11 3 1 2 | 35 70 | (+) 3692 | -0.027253 |
|
||
| 7 1 1 5 | 5 4 1 2 | 5 75 | (-) 9905 | -0.042460 |
|
||
| 7 1 1 5 | 5 4 2 2 | 13 75 | (-) 9913 | -0.044045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198232
|
||
|
||
|
||
Printed all double excitations greater than 0.026536
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475376 12.935651
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.475376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.475377 12.935655
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.755715831365094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2570 % / 1.3960 %
|
||
|
||
||T1||/||T2|| : 7.7133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 46 | | 0.960937 |
|
||
| 7 5 | 2 2 | 47 | | -0.231027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 12 2 2 | 12 26 | (-) 7217 | -0.058872 |
|
||
| 7 5 1 1 | 5 12 2 2 | 13 26 | (-) 7218 | 0.028743 |
|
||
| 7 5 1 1 | 4 12 3 2 | 20 26 | (-) 7225 | -0.031799 |
|
||
| 5 5 3 1 | 14 12 1 2 | 41 26 | (-) 7246 | 0.031826 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (+) 10962 | -0.030319 |
|
||
| 7 6 2 1 | 7 1 1 3 | 16 17 | (-) 10962 | -0.027633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
|
||
Printed all double excitations greater than 0.025714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10816
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.010547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8451001783 22.9963456465
|
||
2 0.8488035401 23.0971192489
|
||
3 0.9051474940 24.6303162271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.385992237838195
|
||
@@ 4 2 -108.382288875980350
|
||
@@ 4 3 -108.325944922053793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9139 %
|
||
|
||
Double Excitation Contribution : 5.0861 %
|
||
|
||
||T1||/||T2|| : 4.3199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.687877 |
|
||
| 3 2 | 1 1 | 10 | | 0.687877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.047997 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046586 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046586 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.047997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.194847
|
||
|
||
Printed all double excitations greater than 0.045105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0271 %
|
||
|
||
Double Excitation Contribution : 4.9729 %
|
||
|
||
||T1||/||T2|| : 4.3714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.688307 |
|
||
| 3 2 | 1 1 | 10 | | -0.688307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011935 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011935 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017760 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.014502 |
|
||
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011934 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009094 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017760 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.009094 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.011934 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.024426 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.015010 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.039888 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.017814 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017760 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.011934 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.009094 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014502 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017760 |
|
||
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011934 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009094 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.017711 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017711 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017711 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017711 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.039746 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010879 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.024426 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.039888 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.015010 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.017814 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.039746 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.010879 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010365 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.030477 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.028611 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010365 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | -0.013461 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010365 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.042802 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.009952 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.032447 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.014228 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.012969 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.011032 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.009597 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011032 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.042802 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.010582 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.010368 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.011032 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.011003 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.009597 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011032 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.030477 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.028611 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010365 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.013461 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.042802 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.011003 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042802 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.032447 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.014228 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012969 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010582 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.010368 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.009952 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.010582 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.010582 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.015086 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013383 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012839 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009337 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.040988 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.019217 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.015086 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.013383 |
|
||
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.009220 |
|
||
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010631 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.009144 |
|
||
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.009220 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.012839 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009337 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.040988 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.019217 |
|
||
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010631 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.009144 |
|
||
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | 0.009220 |
|
||
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.009220 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013770 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013770 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.012663 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.012261 |
|
||
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | -0.008994 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.015282 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.028379 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.017254 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.009825 |
|
||
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.012663 |
|
||
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.016337 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.011857 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010327 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.032455 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.017254 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.012663 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.012261 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.011857 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010327 |
|
||
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.012663 |
|
||
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.016337 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.015282 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.032455 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.017254 |
|
||
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.008994 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.028379 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.017254 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.009825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.194964
|
||
|
||
Printed all double excitations greater than 0.008920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.6303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2823 %
|
||
|
||
Double Excitation Contribution : 98.7177 %
|
||
|
||
||T1||/||T2|| : 0.1140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | -0.104308 |
|
||
| 8 5 | 1 2 | 27 | | 0.038905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.475084 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.807638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.022648
|
||
|
||
Printed all double excitations greater than 0.198714
|
||
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= 0.905147
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845341 23.002891
|
||
2 0.849049 23.103800
|
||
3 0.908131 24.711501
|
||
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= 0.908131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845335 23.002746
|
||
2 0.849044 23.103651
|
||
3 0.908050 24.709287
|
||
|
||
Converged root to diff. 0.000081 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.323042789994403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9493 %
|
||
|
||
Double Excitation Contribution : 5.0507 %
|
||
|
||
||T1||/||T2|| : 4.3358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.688005 |
|
||
| 3 2 | 1 1 | 10 | | 0.688005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.047814 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046410 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046410 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.047814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194884
|
||
|
||
Printed all double excitations greater than 0.044948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0651 %
|
||
|
||
Double Excitation Contribution : 4.9349 %
|
||
|
||
||T1||/||T2|| : 4.3891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.688444 |
|
||
| 3 2 | 1 1 | 10 | | -0.688444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011935 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011935 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017740 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.014435 |
|
||
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011921 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009095 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017740 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.009095 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.011921 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.024377 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.014991 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.039545 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.017712 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017740 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.011921 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.009095 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014435 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017740 |
|
||
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011921 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009095 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.017686 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017686 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017686 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017686 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.039467 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010835 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.024377 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.039545 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.014991 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.017712 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.039467 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.010835 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010341 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.030332 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.028466 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010341 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | -0.013454 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010341 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.042627 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.009955 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.032308 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.014207 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.012942 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.011021 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.009589 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011021 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.042627 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.010565 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.010369 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.011021 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.010989 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.009589 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011021 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.030332 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.028466 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010341 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.013454 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.042627 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.010989 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042627 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.032308 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.014207 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012942 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010565 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.010369 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.009955 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.010565 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.010565 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.015010 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013351 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012817 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009326 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.040612 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.019100 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.015010 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.013351 |
|
||
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.009214 |
|
||
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010621 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.009132 |
|
||
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.009214 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.012817 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009326 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.040612 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.019100 |
|
||
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010621 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.009132 |
|
||
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | 0.009214 |
|
||
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.009214 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013770 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013770 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.012571 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.012229 |
|
||
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | -0.008988 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.015174 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.028306 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.017240 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.009814 |
|
||
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.012571 |
|
||
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.016274 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.011820 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010282 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.032351 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.017240 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.012571 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.012229 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.011820 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010282 |
|
||
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.012571 |
|
||
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.016274 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.015174 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.032351 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.017240 |
|
||
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.008988 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.028306 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.017240 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.009814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
Printed all double excitations greater than 0.008886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3106 %
|
||
|
||
Double Excitation Contribution : 98.6894 %
|
||
|
||
||T1||/||T2|| : 0.1152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 7 | | -0.105549 |
|
||
| 8 5 | 1 2 | 27 | | 0.039286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | 2431 | -0.477375 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | 6055 | 0.805837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.022897
|
||
|
||
Printed all double excitations greater than 0.198685
|
||
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= 0.849044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845463 23.006219
|
||
2 0.849173 23.107167
|
||
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= 0.849173
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845463 23.006213
|
||
2 0.849173 23.107160
|
||
|
||
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 -108.381919873104891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9663 %
|
||
|
||
Double Excitation Contribution : 5.0337 %
|
||
|
||
||T1||/||T2|| : 4.3435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.688066 |
|
||
| 3 2 | 1 1 | 10 | | 0.688066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.047722 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046316 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046316 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.047722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194901
|
||
|
||
Printed all double excitations greater than 0.044872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0840 %
|
||
|
||
Double Excitation Contribution : 4.9160 %
|
||
|
||
||T1||/||T2|| : 4.3979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.688512 |
|
||
| 3 2 | 1 1 | 10 | | -0.688512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | 758 | -0.011939 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | 810 | 0.011939 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | 395 | 0.017728 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | 764 | 0.014401 |
|
||
| 4 2 2 1 | 3 1 1 3 | 24 15 | 766 | 0.011913 |
|
||
| 1 2 3 1 | 4 1 1 2 | 28 8 | 399 | -0.009096 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | 406 | -0.017728 |
|
||
| 1 2 3 1 | 12 1 1 2 | 36 8 | 407 | 0.009096 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | 777 | -0.011913 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | 417 | -0.024348 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | 418 | 0.014982 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | 788 | -0.039384 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | 789 | 0.017667 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | 1121 | 0.017728 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | 1128 | 0.011913 |
|
||
| 3 1 1 2 | 1 2 2 1 | 8 23 | 1174 | -0.009096 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | 1287 | -0.014401 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | 1386 | 0.017728 |
|
||
| 3 1 1 2 | 1 6 3 1 | 15 27 | 1393 | 0.011913 |
|
||
| 3 1 1 2 | 1 10 2 1 | 8 31 | 1598 | -0.009096 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | 1135 | 0.017667 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | 1296 | 0.017667 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | 1400 | 0.017667 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | 1307 | -0.017667 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | 1318 | -0.039335 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | 1319 | 0.010817 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | 2393 | 0.024348 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | 2400 | 0.039384 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | 2446 | -0.014982 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | 2453 | -0.017667 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | 2407 | 0.039335 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | 2460 | -0.010817 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | 3335 | 0.010329 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | 3565 | 0.030259 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | 3566 | 0.028393 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | 3567 | 0.010329 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | 3569 | -0.013452 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | 3342 | -0.010329 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | 0.042533 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | 3579 | 0.009957 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | 3606 | 0.032240 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | 3607 | 0.014192 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | 3608 | 0.012930 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | 3092 | 0.011014 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | 3552 | 0.009584 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | 3554 | 0.011014 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | 0.042533 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | 3609 | 0.010555 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | 3610 | 0.010371 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | 3099 | -0.011014 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | 3587 | 0.010982 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | 4119 | -0.009584 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | 4121 | 0.011014 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | 4132 | -0.030259 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | 4133 | -0.028393 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | 4134 | 0.010329 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | 4136 | 0.013452 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.042533 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | 4147 | -0.010982 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.042533 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | 4173 | -0.032240 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | 4174 | -0.014192 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | 4175 | -0.012930 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | 4176 | 0.010555 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | 4177 | -0.010371 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | 4153 | -0.009957 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | 4962 | -0.010555 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | 4955 | 0.010555 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | 6063 | 0.014973 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | 6064 | 0.013334 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | 5647 | 0.012803 |
|
||
| 3 6 5 1 | 1 2 2 2 | 49 10 | 5702 | -0.009319 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | 6087 | 0.040434 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | 6142 | -0.019047 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | 6660 | -0.014973 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | 6715 | -0.013334 |
|
||
| 3 5 5 2 | 1 1 2 1 | 49 25 | 6527 | 0.009209 |
|
||
| 3 5 5 2 | 1 4 2 1 | 49 28 | 6692 | -0.010616 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | 6802 | -0.009126 |
|
||
| 3 5 5 2 | 1 7 2 1 | 49 31 | 6857 | 0.009209 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | 7807 | -0.012803 |
|
||
| 7 2 1 5 | 2 1 2 2 | 10 49 | 7808 | 0.009319 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | 7815 | -0.040434 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | 7816 | 0.019047 |
|
||
| 8 2 2 5 | 1 1 1 2 | 25 49 | 7823 | 0.010616 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | 7825 | 0.009126 |
|
||
| 5 2 3 5 | 1 1 1 2 | 28 49 | 7826 | 0.009209 |
|
||
| 5 2 3 5 | 12 1 1 2 | 39 49 | 7837 | -0.009209 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | 7848 | -0.013775 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | 7902 | 0.013775 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | 8990 | -0.012520 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | 8991 | 0.012210 |
|
||
| 8 5 1 1 | 3 4 2 3 | 6 32 | 9150 | -0.008984 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | 8968 | 0.015123 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | 9066 | 0.028263 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | 9067 | -0.017234 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | 9158 | -0.009808 |
|
||
| 6 5 3 1 | 7 12 1 2 | 24 26 | 8982 | -0.012520 |
|
||
| 6 5 3 1 | 8 12 1 2 | 25 26 | 8983 | 0.016241 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | 9011 | 0.011807 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | 9012 | 0.010259 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | 9074 | 0.032293 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | 9075 | -0.017234 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | 9654 | 0.012520 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | 9655 | -0.012210 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | 9683 | -0.011807 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | 9684 | -0.010259 |
|
||
| 6 6 3 2 | 5 6 1 1 | 22 48 | 9662 | 0.012520 |
|
||
| 6 6 3 2 | 6 6 1 1 | 23 48 | 9663 | -0.016241 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | 9640 | -0.015123 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | 9738 | -0.032293 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | 9739 | 0.017234 |
|
||
| 8 7 1 3 | 1 4 2 1 | 4 54 | 9830 | 0.008984 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | 9746 | -0.028263 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | 9747 | 0.017234 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | 9822 | 0.009808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
Printed all single excitations greater than 0.195022
|
||
|
||
Printed all double excitations greater than 0.008869
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.845469 23.006388
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.385623174660410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9663 %
|
||
|
||
Double Excitation Contribution : 5.0337 %
|
||
|
||
||T1||/||T2|| : 4.3435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.688066 |
|
||
| 3 2 | 1 1 | 10 | | 0.688066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | 3578 | -0.047722 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | 3585 | -0.046316 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | 4145 | -0.046316 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | 4152 | -0.047722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.194901
|
||
|
||
Printed all double excitations greater than 0.044872
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21603
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.988962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8323358696 22.6490111390
|
||
2 0.8499649136 23.1287218296
|
||
3 0.8805993407 23.9623269956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.398756546511791
|
||
@@ 4 2 -108.381127502473618
|
||
@@ 4 3 -108.350493075370139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2345 % / 1.1309 %
|
||
|
||
||T1||/||T2|| : 8.4993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.700826 |
|
||
| 3 2 | 1 1 | 10 | | 0.700826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005706 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005706 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007212 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006626 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004697 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005157 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009029 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006035 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005512 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011463 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007314 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.018067 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008334 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005157 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009029 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006035 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006626 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004697 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007212 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004702 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.009129 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009754 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.009129 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004702 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013778 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.020445 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005333 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004890 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005512 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011463 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.018067 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007314 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008334 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013778 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020445 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004890 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005333 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008078 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016116 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012085 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014535 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005243 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005351 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006939 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019524 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005566 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011177 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016639 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005634 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007508 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006505 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005189 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004733 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005683 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005930 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018545 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005306 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004730 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005391 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007114 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005440 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005189 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004733 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005683 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005930 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008078 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016116 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012085 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014535 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005243 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005351 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006939 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018545 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005440 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019524 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011177 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016639 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005634 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007508 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006505 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005306 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004730 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005391 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005566 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007114 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008498 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006775 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006409 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019397 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009167 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008498 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006775 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005553 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006409 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019397 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009167 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005553 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006684 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006684 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.008787 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008690 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.006892 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008673 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010506 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005516 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005386 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007892 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005686 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.017908 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008898 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.008787 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.006892 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007892 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005686 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008673 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008690 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017908 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008898 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010506 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005516 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.004674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4424 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2531 % / 1.3045 %
|
||
|
||
||T1||/||T2|| : 7.9499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.700588 |
|
||
| 3 2 | 1 1 | 10 | | -0.700588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008263 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005942 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005942 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007468 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006987 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007468 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006360 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.012530 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.007630 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019459 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.008944 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007468 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006987 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007468 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.005134 |
|
||
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.012435 |
|
||
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005812 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005134 |
|
||
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005812 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005134 |
|
||
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006442 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005134 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.015794 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021337 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005523 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006360 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.012530 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019459 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007630 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008944 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.015794 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.021337 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005523 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005292 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.007965 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.016355 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011810 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014459 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005292 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005276 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006875 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005292 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.022103 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005649 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.010990 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016680 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005538 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.007478 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006615 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005653 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005606 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005653 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006038 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020379 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005387 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005314 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005653 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008240 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.005226 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005606 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005653 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006038 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007965 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016355 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011810 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014459 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005292 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005276 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006875 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020379 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005226 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.022103 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010990 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016680 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005538 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007478 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006615 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005387 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005314 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005649 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008240 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005387 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005387 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.009415 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.008653 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007096 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006203 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019845 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009557 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008653 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.007096 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005690 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.006203 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.019845 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.009557 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.005690 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006931 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006931 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.010961 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010235 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.011688 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.008146 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.010092 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.005705 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.006295 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.006050 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005743 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020498 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.011371 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.010961 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.011688 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006050 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005743 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008146 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.010235 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.020498 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.011371 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010092 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005705 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198436
|
||
|
||
|
||
Printed all double excitations greater than 0.004992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7810 % / 99.0066 %
|
||
|
||
||T1||/||T2|| : 0.0461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.032515 |
|
||
| 3 2 | 1 1 | 10 | | -0.032515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.469714 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.806698 |
|
||
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.203055 |
|
||
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.203055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.009216
|
||
|
||
|
||
Printed all double excitations greater than 0.199788
|
||
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= 0.880599
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832565 22.655252
|
||
2 0.850215 23.135520
|
||
3 0.883722 24.047303
|
||
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= 0.883722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832563 22.655196
|
||
2 0.850213 23.135468
|
||
3 0.883635 24.044938
|
||
|
||
Converged root to diff. 0.000087 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.347457181316386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2327 % / 1.1218 %
|
||
|
||
||T1||/||T2|| : 8.5340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.700863 |
|
||
| 3 2 | 1 1 | 10 | | 0.700863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005705 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005705 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007202 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006571 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004672 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005151 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009017 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006028 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005499 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011439 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007304 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017915 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008287 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005151 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009017 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006028 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006571 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004672 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007202 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004693 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.009111 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009734 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.009111 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004693 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013659 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.020306 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005305 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004853 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005499 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011439 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017915 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007304 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008287 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013659 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020306 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004853 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005305 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008043 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016033 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.012010 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014463 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005231 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005349 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006934 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019436 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005566 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011112 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016567 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005618 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007497 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006491 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005182 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004721 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005676 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005928 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018463 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005297 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004729 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005391 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007107 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005433 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005182 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004721 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005676 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005928 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008043 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016033 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.012010 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014463 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005231 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005349 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006934 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018463 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005433 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019436 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011112 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016567 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005618 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007497 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006491 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005297 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004729 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005391 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005566 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007107 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008455 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006763 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006398 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019238 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009116 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008455 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006763 |
|
||
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004665 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005546 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006398 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019238 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009116 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005546 |
|
||
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004665 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006682 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006682 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.008720 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008657 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.006864 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008615 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010488 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005513 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005379 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007838 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005666 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.017849 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008888 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.008720 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.006864 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007838 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005666 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008615 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008657 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017849 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008888 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010488 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005513 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198641
|
||
|
||
|
||
Printed all double excitations greater than 0.004655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2510 % / 1.2911 %
|
||
|
||
||T1||/||T2|| : 7.9903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.700642 |
|
||
| 3 2 | 1 1 | 10 | | -0.700642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008260 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005945 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005945 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007460 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006930 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007460 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006339 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.012505 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.007619 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019292 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.008896 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007460 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006930 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007460 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.005128 |
|
||
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.012356 |
|
||
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005785 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005128 |
|
||
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005785 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005128 |
|
||
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006436 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005128 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.015669 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021168 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005489 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006339 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.012505 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019292 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007619 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008896 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.015669 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.021168 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005489 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005278 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.007926 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.016274 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011732 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014384 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005278 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005274 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006870 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005278 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.022007 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005649 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.010922 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016607 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005522 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.007468 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006600 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005646 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005601 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005646 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006036 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020292 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005378 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005315 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005646 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008230 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.005218 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005601 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005646 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006036 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007926 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016274 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011732 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014384 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005278 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005274 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006870 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020292 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005218 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.022007 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010922 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016607 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005522 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007468 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006600 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005378 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005315 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005649 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008230 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005378 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005378 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.008389 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.008589 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007073 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006185 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019649 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009495 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008589 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.007073 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005683 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.006185 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.019649 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.009495 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.005683 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006926 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006926 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.010880 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010200 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.011646 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.008070 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.010088 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.005710 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.006286 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.006000 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005725 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020429 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.011357 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.010880 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.011646 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.006000 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005725 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008070 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.010200 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.020429 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.011357 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010088 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005710 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.004967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7806 % / 99.0513 %
|
||
|
||
||T1||/||T2|| : 0.0410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.028925 |
|
||
| 3 2 | 1 1 | 10 | | -0.028925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 2 2 | 46 46 | (-) 2431 | 0.472168 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | -0.805260 |
|
||
| 7 6 1 1 | 2 1 3 3 | 18 17 | (-) 6056 | 0.203237 |
|
||
| 7 6 1 1 | 1 2 3 3 | 17 18 | (-) 6110 | 0.203237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.008200
|
||
|
||
|
||
Printed all double excitations greater than 0.199832
|
||
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= 0.850213
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832626 22.656912
|
||
2 0.850283 23.137365
|
||
|
||
Converged root to diff. -0.000070 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.380809861710176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2322 % / 1.1199 %
|
||
|
||
||T1||/||T2|| : 8.5416
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.700872 |
|
||
| 3 2 | 1 1 | 10 | | 0.700872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005709 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005709 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007197 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006560 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004666 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005147 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009011 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006025 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005494 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011429 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007301 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017888 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008281 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005147 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009011 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006025 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006560 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004666 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007197 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004688 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.009102 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009723 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.009102 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004688 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013638 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.020281 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005302 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004846 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005494 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011429 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017888 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007301 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008281 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013638 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020281 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004846 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005302 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008034 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016016 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.011994 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014446 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005229 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005348 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006934 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019413 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005566 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011098 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016552 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005611 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007491 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006488 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005181 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004712 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005673 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005925 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018440 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005294 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004727 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005391 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007100 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005431 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005181 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004712 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005673 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005925 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008034 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016016 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011994 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014446 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005229 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005348 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006934 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018440 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005431 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019413 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011098 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016552 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005611 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007491 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006488 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005294 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004727 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005391 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005566 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007100 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008447 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006759 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006393 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019210 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009110 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008447 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006759 |
|
||
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004663 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005545 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006393 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019210 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009110 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005545 |
|
||
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004663 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006687 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006687 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.008707 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008648 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.006858 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008605 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010481 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005514 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005378 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007831 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005662 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.017834 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008887 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.008707 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.006858 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007831 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005662 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008605 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008648 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017834 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008887 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010481 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005514 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198643
|
||
|
||
|
||
Printed all double excitations greater than 0.004651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2505 % / 1.2887 %
|
||
|
||
||T1||/||T2|| : 7.9980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.700653 |
|
||
| 3 2 | 1 1 | 10 | | -0.700653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 8 8 | (-) 379 | -0.008255 |
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | 0.005950 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005950 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | -0.007455 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | 0.006919 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | 0.007455 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | -0.006334 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | 0.012496 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | -0.007616 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | 0.019260 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | -0.008886 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.007455 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006919 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007455 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | 0.005124 |
|
||
| 4 1 2 2 | 1 4 1 1 | 22 25 | (-) 1294 | 0.012335 |
|
||
| 4 1 2 2 | 2 4 1 1 | 23 25 | (-) 1295 | -0.005777 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.005124 |
|
||
| 4 1 2 2 | 1 5 1 1 | 22 26 | (-) 1347 | -0.005777 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | 0.005124 |
|
||
| 4 1 2 2 | 1 7 1 1 | 22 28 | (+) 1453 | -0.006430 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.005124 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.015645 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.021141 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005485 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.006334 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.012496 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.019260 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007616 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008886 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | 0.015645 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | 0.021141 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | -0.005485 |
|
||
| 4 1 1 1 | 1 6 2 2 | 4 19 | (-) 3335 | 0.005275 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | 0.007916 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | -0.016255 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | 0.011713 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | -0.014366 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | -0.005275 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | -0.005272 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | 0.006869 |
|
||
| 3 1 2 1 | 2 6 1 2 | 11 19 | (-) 3342 | -0.005275 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | -0.021982 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | -0.005648 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | 0.010907 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | -0.016591 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | 0.005515 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | -0.007462 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | -0.006597 |
|
||
| 2 1 3 1 | 6 10 1 1 | 22 10 | (-) 3092 | 0.005642 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | -0.005601 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | -0.005642 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | -0.006033 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | -0.020265 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | -0.005376 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | -0.005314 |
|
||
| 8 1 5 1 | 3 10 2 1 | 29 10 | (-) 3099 | -0.005642 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | 0.008222 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | -0.005215 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005601 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005642 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.006033 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.007916 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016255 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011713 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014366 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005275 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005272 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006869 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.020265 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005215 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.021982 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.010907 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016591 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005515 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007462 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006597 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005376 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005314 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005648 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.008222 |
|
||
| 4 5 1 5 | 1 8 3 2 | 7 75 | (-) 4962 | -0.005376 |
|
||
| 8 5 5 5 | 3 7 2 2 | 29 74 | (-) 4955 | 0.005376 |
|
||
| 7 6 1 1 | 1 1 3 3 | 17 17 | (-) 6055 | 0.008370 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | 0.008578 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | 0.007068 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006179 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019616 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009484 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008578 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.007068 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005682 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | 0.006179 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | 0.019616 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | -0.009484 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | -0.005682 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | 0.006931 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006931 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | 0.010869 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | -0.010191 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | -0.011637 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | -0.008059 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | -0.010080 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | 0.005710 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | 0.006284 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | -0.005992 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | -0.005721 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | -0.020412 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | 0.011357 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.010869 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.011637 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.005992 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005721 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008059 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.010191 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.020412 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.011357 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010080 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005710 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.006284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
|
||
Printed all double excitations greater than 0.004963
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.832626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.832664 22.657947
|
||
|
||
Converged root to diff. -0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.398428151998218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2319 % / 1.1178 %
|
||
|
||
||T1||/||T2|| : 8.5492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.700880 |
|
||
| 3 2 | 1 1 | 10 | | 0.700880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 16 15 | (-) 758 | -0.005706 |
|
||
| 3 2 1 1 | 1 2 3 3 | 15 16 | (-) 810 | 0.005706 |
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 395 | 0.007197 |
|
||
| 4 2 2 1 | 1 1 1 3 | 22 15 | (-) 764 | -0.006550 |
|
||
| 4 2 2 1 | 2 1 1 3 | 23 15 | (-) 765 | 0.004661 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (+) 406 | 0.005147 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 406 | -0.009011 |
|
||
| 1 2 3 1 | 11 1 1 3 | 35 15 | (-) 777 | -0.006024 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (+) 417 | 0.005493 |
|
||
| 7 2 5 1 | 1 1 2 2 | 46 8 | (-) 417 | -0.011427 |
|
||
| 7 2 5 1 | 2 1 2 2 | 47 8 | (-) 418 | 0.007300 |
|
||
| 7 2 5 1 | 1 1 2 3 | 46 15 | (-) 788 | -0.017856 |
|
||
| 7 2 5 1 | 2 1 2 3 | 47 15 | (-) 789 | 0.008270 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (+) 1121 | 0.005147 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1121 | 0.009011 |
|
||
| 3 1 1 2 | 1 1 3 1 | 15 22 | (-) 1128 | 0.006024 |
|
||
| 3 1 1 2 | 1 4 3 1 | 15 25 | (-) 1287 | 0.006550 |
|
||
| 3 1 1 2 | 1 5 3 1 | 15 26 | (-) 1340 | -0.004661 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1386 | 0.007197 |
|
||
| 4 1 2 2 | 1 1 1 1 | 22 22 | (-) 1135 | -0.004688 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1296 | -0.009100 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1400 | -0.009723 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1400 | -0.009100 |
|
||
| 1 1 3 2 | 11 4 1 1 | 35 25 | (-) 1307 | 0.004688 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (+) 1318 | -0.013609 |
|
||
| 7 1 5 2 | 1 4 2 1 | 46 25 | (-) 1318 | 0.020245 |
|
||
| 7 1 5 2 | 2 4 2 1 | 47 25 | (-) 1319 | -0.005292 |
|
||
| 7 1 5 2 | 1 5 2 1 | 46 26 | (+) 1371 | 0.004837 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (+) 2393 | 0.005493 |
|
||
| 3 6 1 5 | 1 1 2 2 | 8 46 | (-) 2393 | 0.011427 |
|
||
| 3 6 1 5 | 1 1 3 2 | 15 46 | (-) 2400 | 0.017856 |
|
||
| 3 6 1 5 | 1 2 2 2 | 8 47 | (-) 2446 | -0.007300 |
|
||
| 3 6 1 5 | 1 2 3 2 | 15 47 | (-) 2453 | -0.008270 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (+) 2407 | -0.013609 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 46 | (-) 2407 | -0.020245 |
|
||
| 4 6 2 5 | 2 1 1 2 | 23 46 | (+) 2408 | 0.004837 |
|
||
| 4 6 2 5 | 1 2 1 2 | 22 47 | (-) 2460 | 0.005292 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (+) 3565 | -0.008027 |
|
||
| 4 1 1 1 | 2 1 1 3 | 2 27 | (-) 3565 | 0.016000 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (+) 3566 | -0.011980 |
|
||
| 4 1 1 1 | 3 1 1 3 | 3 27 | (-) 3566 | 0.014433 |
|
||
| 4 1 1 1 | 1 1 2 3 | 4 27 | (-) 3567 | 0.005226 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (+) 3569 | 0.005348 |
|
||
| 4 1 1 1 | 3 1 2 3 | 6 27 | (-) 3569 | -0.006933 |
|
||
| 3 1 2 1 | 6 1 1 3 | 15 27 | (-) 3578 | 0.019397 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (-) 3579 | 0.005567 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (+) 3606 | -0.011086 |
|
||
| 3 1 2 1 | 5 2 1 3 | 14 28 | (-) 3606 | 0.016539 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (+) 3607 | -0.005610 |
|
||
| 3 1 2 1 | 6 2 1 3 | 15 28 | (-) 3607 | 0.007490 |
|
||
| 3 1 2 1 | 7 2 1 3 | 16 28 | (-) 3608 | 0.006485 |
|
||
| 2 1 3 1 | 2 13 1 2 | 18 26 | (-) 3552 | 0.005179 |
|
||
| 2 1 3 1 | 3 13 1 2 | 19 26 | (+) 3553 | 0.004713 |
|
||
| 2 1 3 1 | 4 13 1 2 | 20 26 | (-) 3554 | 0.005672 |
|
||
| 2 1 3 1 | 5 13 1 2 | 21 26 | (+) 3555 | 0.005926 |
|
||
| 2 1 3 1 | 6 1 1 3 | 22 27 | (-) 3585 | 0.018425 |
|
||
| 2 1 3 1 | 1 2 1 3 | 17 28 | (-) 3609 | 0.005293 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (+) 3610 | -0.004728 |
|
||
| 2 1 3 1 | 2 2 1 3 | 18 28 | (-) 3610 | 0.005392 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (+) 3587 | -0.007102 |
|
||
| 8 1 5 1 | 1 1 1 3 | 24 27 | (-) 3587 | 0.005430 |
|
||
| 4 2 1 2 | 2 7 2 1 | 5 46 | (-) 4119 | 0.005179 |
|
||
| 4 2 1 2 | 3 7 2 1 | 6 46 | (+) 4120 | 0.004713 |
|
||
| 4 2 1 2 | 1 7 3 1 | 7 46 | (-) 4121 | -0.005672 |
|
||
| 4 2 1 2 | 2 7 3 1 | 8 46 | (+) 4122 | 0.005926 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (+) 4132 | -0.008027 |
|
||
| 2 2 3 2 | 2 7 1 1 | 18 46 | (-) 4132 | 0.016000 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (+) 4133 | -0.011980 |
|
||
| 2 2 3 2 | 3 7 1 1 | 19 46 | (-) 4133 | 0.014433 |
|
||
| 2 2 3 2 | 4 7 1 1 | 20 46 | (-) 4134 | -0.005226 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (+) 4136 | 0.005348 |
|
||
| 2 2 3 2 | 6 7 1 1 | 22 46 | (-) 4136 | -0.006933 |
|
||
| 4 3 1 3 | 2 1 1 1 | 2 47 | (-) 4145 | 0.018425 |
|
||
| 4 3 1 3 | 1 1 2 1 | 4 47 | (-) 4147 | 0.005430 |
|
||
| 4 3 1 3 | 3 1 3 1 | 9 47 | (-) 4152 | 0.019397 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (+) 4173 | -0.011086 |
|
||
| 4 3 1 3 | 1 2 1 1 | 1 48 | (-) 4173 | 0.016539 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (+) 4174 | -0.005610 |
|
||
| 4 3 1 3 | 2 2 1 1 | 2 48 | (-) 4174 | 0.007490 |
|
||
| 4 3 1 3 | 3 2 1 1 | 3 48 | (-) 4175 | 0.006485 |
|
||
| 4 3 1 3 | 1 2 2 1 | 4 48 | (-) 4176 | -0.005293 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (+) 4177 | -0.004728 |
|
||
| 4 3 1 3 | 2 2 2 1 | 5 48 | (-) 4177 | 0.005392 |
|
||
| 3 3 2 3 | 1 1 1 1 | 10 47 | (-) 4153 | 0.005567 |
|
||
| 2 3 3 3 | 3 6 1 1 | 19 52 | (+) 4307 | 0.007102 |
|
||
| 8 6 2 1 | 1 1 1 3 | 25 17 | (-) 6063 | -0.008434 |
|
||
| 8 6 2 1 | 2 1 1 3 | 26 17 | (-) 6064 | -0.006756 |
|
||
| 3 6 5 1 | 1 1 2 2 | 49 9 | (-) 5647 | 0.006393 |
|
||
| 3 6 5 1 | 1 1 2 3 | 49 17 | (-) 6087 | 0.019173 |
|
||
| 3 6 5 1 | 1 2 2 3 | 49 18 | (-) 6142 | -0.009097 |
|
||
| 7 5 1 2 | 1 4 3 1 | 17 28 | (-) 6660 | 0.008434 |
|
||
| 7 5 1 2 | 1 5 3 1 | 17 29 | (-) 6715 | 0.006756 |
|
||
| 3 5 5 2 | 1 1 2 1 | 49 25 | (-) 6527 | 0.004663 |
|
||
| 3 5 5 2 | 1 6 2 1 | 49 30 | (-) 6802 | -0.005544 |
|
||
| 7 2 1 5 | 1 1 2 2 | 9 49 | (-) 7807 | -0.006393 |
|
||
| 7 2 1 5 | 1 1 3 2 | 17 49 | (-) 7815 | -0.019173 |
|
||
| 7 2 1 5 | 2 1 3 2 | 18 49 | (-) 7816 | 0.009097 |
|
||
| 8 2 2 5 | 3 1 1 2 | 27 49 | (-) 7825 | 0.005544 |
|
||
| 5 2 3 5 | 12 1 1 2 | 39 49 | (-) 7837 | -0.004663 |
|
||
| 3 2 5 5 | 2 1 2 2 | 50 49 | (-) 7848 | -0.006684 |
|
||
| 3 2 5 5 | 1 2 2 2 | 49 50 | (-) 7902 | 0.006684 |
|
||
| 8 5 1 1 | 1 13 1 2 | 1 27 | (-) 8990 | -0.008674 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (+) 8991 | 0.008641 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 27 | (-) 8991 | 0.006847 |
|
||
| 7 5 2 1 | 1 12 1 2 | 10 26 | (-) 8968 | 0.008588 |
|
||
| 7 5 2 1 | 6 1 1 3 | 15 29 | (-) 9066 | 0.010481 |
|
||
| 7 5 2 1 | 7 1 1 3 | 16 29 | (-) 9067 | -0.005514 |
|
||
| 7 5 2 1 | 5 4 1 3 | 14 32 | (-) 9158 | -0.005375 |
|
||
| 6 5 3 1 | 5 13 1 2 | 22 27 | (-) 9011 | 0.007813 |
|
||
| 6 5 3 1 | 6 13 1 2 | 23 27 | (-) 9012 | 0.005656 |
|
||
| 6 5 3 1 | 6 1 1 3 | 23 29 | (-) 9074 | 0.017816 |
|
||
| 6 5 3 1 | 7 1 1 3 | 24 29 | (-) 9075 | -0.008884 |
|
||
| 7 6 2 2 | 5 6 1 1 | 14 48 | (-) 9654 | -0.008674 |
|
||
| 7 6 2 2 | 6 6 1 1 | 15 48 | (-) 9655 | 0.006847 |
|
||
| 7 6 2 2 | 3 7 1 1 | 12 49 | (-) 9683 | 0.007813 |
|
||
| 7 6 2 2 | 4 7 1 1 | 13 49 | (-) 9684 | 0.005656 |
|
||
| 4 6 5 2 | 3 5 2 1 | 31 47 | (-) 9640 | 0.008588 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (+) 9738 | -0.008641 |
|
||
| 8 7 1 3 | 2 1 2 1 | 5 51 | (-) 9738 | 0.017816 |
|
||
| 8 7 1 3 | 3 1 2 1 | 6 51 | (-) 9739 | -0.008884 |
|
||
| 7 7 2 3 | 4 1 1 1 | 13 51 | (-) 9746 | 0.010481 |
|
||
| 7 7 2 3 | 5 1 1 1 | 14 51 | (-) 9747 | -0.005514 |
|
||
| 4 7 5 3 | 2 3 1 1 | 27 53 | (-) 9822 | -0.005375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.004647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13617
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5600436752 15.2395636205
|
||
2 0.6813321784 18.5399916799
|
||
3 0.7293155312 19.8456851300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.671048740886050
|
||
@@ 5 2 -108.549760237741538
|
||
@@ 5 3 -108.501776884889821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0195 %
|
||
|
||
Double Excitation Contribution : 3.9805 %
|
||
|
||
||T1||/||T2|| : 4.9115
|
||
|
||
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 | 43 | | 0.677103 |
|
||
| 7 3 | 1 1 | 51 | | -0.677103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.073461 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.073461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195979
|
||
|
||
Printed all double excitations greater than 0.039902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6891 %
|
||
|
||
Double Excitation Contribution : 5.3109 %
|
||
|
||
||T1||/||T2|| : 4.2225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.541845 |
|
||
| 5 1 | 1 3 | 29 | | 0.374202 |
|
||
| 6 2 | 1 1 | 43 | | 0.497646 |
|
||
| 7 3 | 1 1 | 51 | | 0.497646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.060576 |
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055313 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.055313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194617
|
||
|
||
Printed all double excitations greater than 0.046091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5364 %
|
||
|
||
Double Excitation Contribution : 7.4636 %
|
||
|
||
||T1||/||T2|| : 3.5211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.328818 |
|
||
| 1 5 | 2 2 | 73 | | 0.207161 |
|
||
| 5 1 | 1 3 | 29 | | 0.848958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.071933 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.071461 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.086849 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.056474 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.086849 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.056474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.192392
|
||
|
||
Printed all double excitations greater than 0.054639
|
||
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= 0.729316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560055 15.239882
|
||
2 0.681341 18.540222
|
||
3 0.729315 19.845675
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.501777267188345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0202 %
|
||
|
||
Double Excitation Contribution : 3.9798 %
|
||
|
||
||T1||/||T2|| : 4.9119
|
||
|
||
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 | 43 | | 0.677106 |
|
||
| 7 3 | 1 1 | 51 | | -0.677106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.073449 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.073449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195980
|
||
|
||
Printed all double excitations greater than 0.039899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6892 %
|
||
|
||
Double Excitation Contribution : 5.3108 %
|
||
|
||
||T1||/||T2|| : 4.2225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.541828 |
|
||
| 5 1 | 1 3 | 29 | | 0.374247 |
|
||
| 6 2 | 1 1 | 43 | | 0.497638 |
|
||
| 7 3 | 1 1 | 51 | | 0.497638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.060574 |
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055312 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.055312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194617
|
||
|
||
Printed all double excitations greater than 0.046090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5363 %
|
||
|
||
Double Excitation Contribution : 7.4637 %
|
||
|
||
||T1||/||T2|| : 3.5211
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | -0.328855 |
|
||
| 1 5 | 2 2 | 73 | | 0.207157 |
|
||
| 5 1 | 1 3 | 29 | | 0.848932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 2 2 3 | 28 28 | 2296 | -0.071931 |
|
||
| 1 1 5 1 | 10 2 1 3 | 68 28 | 2336 | -0.071458 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | 3470 | 0.086848 |
|
||
| 1 2 5 2 | 11 2 1 1 | 69 41 | 3429 | -0.056477 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | 4118 | 0.086848 |
|
||
| 6 3 2 3 | 3 3 1 1 | 45 49 | 4077 | -0.056477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.192392
|
||
|
||
Printed all double excitations greater than 0.054639
|
||
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= 0.681341
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560188 15.243503
|
||
2 0.681461 18.543493
|
||
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= 0.681461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560188 15.243495
|
||
2 0.681461 18.543486
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.549631819387429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0307 %
|
||
|
||
Double Excitation Contribution : 3.9693 %
|
||
|
||
||T1||/||T2|| : 4.9187
|
||
|
||
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 | 43 | | 0.677142 |
|
||
| 7 3 | 1 1 | 51 | | -0.677142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.073220 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.073220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195990
|
||
|
||
Printed all double excitations greater than 0.039846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7038 %
|
||
|
||
Double Excitation Contribution : 5.2962 %
|
||
|
||
||T1||/||T2|| : 4.2286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.542434 |
|
||
| 5 1 | 1 3 | 29 | | 0.374708 |
|
||
| 6 2 | 1 1 | 43 | | 0.497205 |
|
||
| 7 3 | 1 1 | 51 | | 0.497205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 8 2 1 2 | 66 69 | 5778 | -0.060483 |
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.055063 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | 0.055063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046027
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560509 15.252238
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.560509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.560509 15.252217
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.670583728536712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0558 %
|
||
|
||
Double Excitation Contribution : 3.9442 %
|
||
|
||
||T1||/||T2|| : 4.9349
|
||
|
||
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 | 43 | | 0.677225 |
|
||
| 7 3 | 1 1 | 51 | | -0.677225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 6 3 2 3 | 14 17 | 7698 | 0.072665 |
|
||
| 7 3 1 1 | 6 3 2 3 | 14 17 | 10613 | -0.072665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.196016
|
||
|
||
Printed all double excitations greater than 0.039720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27150
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.675409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4726979510 12.8627655608
|
||
2 0.5142979641 13.9947594993
|
||
3 0.6728187458 18.3083293956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.758394465064967
|
||
@@ 5 2 -108.716794452006667
|
||
@@ 5 3 -108.558273670299570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1588 % / 0.4922 %
|
||
|
||
||T1||/||T2|| : 12.3529
|
||
|
||
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 | 43 | | 0.670814 |
|
||
| 6 2 | 2 1 | 44 | | -0.203446 |
|
||
| 7 3 | 1 1 | 51 | | 0.670814 |
|
||
| 7 3 | 2 1 | 52 | | -0.203446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003824 |
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003427 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003427 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003824 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010162 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003613 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003559 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004772 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006495 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003647 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004120 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003525 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004850 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006847 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004499 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013274 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003657 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003989 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007992 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004254 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003259 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003371 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004120 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003525 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003559 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004772 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003989 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007992 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004850 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006847 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004499 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004254 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003259 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004839 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010162 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006582 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004316 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004124 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003493 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009506 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003613 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003550 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013274 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003657 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003371 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006495 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003647 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003982 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004669 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003982 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004669 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003271 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010290 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003771 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010290 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003771 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003985 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003985 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009195 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003432 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005756 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005308 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004326 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004168 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003356 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003563 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003659 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004808 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009195 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004416 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003875 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003946 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008155 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003273 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005048 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003428 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005015 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008860 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003899 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010555 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004033 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007574 |
|
||
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003875 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005487 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010555 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004033 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003271 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010290 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003771 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010290 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003771 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003985 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003985 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003432 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005756 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005308 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004326 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004168 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003356 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003563 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003659 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009195 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004808 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009195 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010555 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004033 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004416 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007574 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010555 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003875 |
|
||
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003875 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003946 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008155 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003273 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005048 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003428 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005015 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008860 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003899 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004033 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005487 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004120 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004120 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004839 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009506 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006582 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004316 |
|
||
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004124 |
|
||
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003493 |
|
||
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199348
|
||
|
||
|
||
Printed all double excitations greater than 0.003228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1269 % / 0.5574 %
|
||
|
||
||T1||/||T2|| : 12.0467
|
||
|
||
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 | 43 | | -0.678921 |
|
||
| 7 3 | 1 1 | 51 | | 0.678921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003534 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003534 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005327 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012216 |
|
||
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004432 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005553 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005657 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.009040 |
|
||
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005312 |
|
||
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004830 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005813 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004078 |
|
||
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003402 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003415 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004062 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003684 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.005197 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008267 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.004839 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013555 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003649 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004361 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007188 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003562 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003876 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003415 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003353 |
|
||
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004450 |
|
||
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003423 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003415 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004062 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003684 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005553 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005657 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004361 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007188 |
|
||
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003402 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005197 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008267 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004839 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003562 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003876 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003415 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007876 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005327 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.009040 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003613 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005312 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004830 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004450 |
|
||
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003423 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003842 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012216 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003969 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004432 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013555 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003649 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003353 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005813 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004078 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004207 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004207 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003369 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010496 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003970 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005566 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003593 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003945 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003489 |
|
||
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.003316 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005604 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005468 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004543 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004304 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003404 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003691 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003606 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005011 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009158 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004391 |
|
||
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006095 |
|
||
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003553 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003853 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004378 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009040 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003640 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005399 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005001 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009093 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003941 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010350 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003941 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003850 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005371 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003369 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005566 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003593 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010496 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003970 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003945 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003489 |
|
||
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003316 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005604 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005468 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004543 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004304 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003404 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003691 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003606 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005011 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009158 |
|
||
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003850 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004391 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006095 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003553 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010350 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003853 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004378 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009040 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003640 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005399 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005001 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009093 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003941 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003941 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005371 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004491 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006086 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003484 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006047 |
|
||
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004008 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004903 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003916 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006838 |
|
||
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003487 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004491 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006086 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003484 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006047 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007876 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004008 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003842 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003969 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003487 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003613 |
|
||
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004903 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003916 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 1.0430 %
|
||
|
||
||T1||/||T2|| : 8.7785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.478359 |
|
||
| 1 5 | 2 2 | 73 | | 0.254349 |
|
||
| 5 1 | 1 3 | 29 | | 0.812506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.028805 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.028805 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.023358 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.023358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198715
|
||
|
||
|
||
Printed all double excitations greater than 0.022637
|
||
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= 0.672819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472700 12.862816
|
||
2 0.514301 13.994838
|
||
3 0.672817 18.308286
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.558275275709491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3489 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1588 % / 0.4922 %
|
||
|
||
||T1||/||T2|| : 12.3530
|
||
|
||
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 | 43 | | 0.670813 |
|
||
| 6 2 | 2 1 | 44 | | -0.203446 |
|
||
| 7 3 | 1 1 | 51 | | 0.670813 |
|
||
| 7 3 | 2 1 | 52 | | -0.203446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003824 |
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003427 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003427 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003824 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010162 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003613 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003559 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004772 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006495 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003647 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004120 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003525 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004850 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006847 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004499 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013274 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003657 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003989 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007992 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004254 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003259 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003371 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004120 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003525 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003559 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004772 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003989 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007992 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004850 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006847 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004499 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004254 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003259 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004839 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010162 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006582 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004316 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004124 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003493 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009506 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003613 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003550 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013274 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003657 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003371 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006495 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003647 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003983 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004669 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003983 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004669 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003271 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010290 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003771 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010290 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003771 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003985 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003985 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009195 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003432 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005756 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005308 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004326 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004168 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003356 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003563 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003659 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004808 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009195 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004416 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003875 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003946 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008155 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003273 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005048 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003428 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005015 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008860 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003899 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010555 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004033 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007574 |
|
||
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003875 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005487 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010555 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004033 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003271 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010290 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003771 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010290 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003771 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003985 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003985 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003432 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005756 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005308 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004326 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004168 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003356 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003563 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003659 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009195 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004808 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009195 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010555 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004033 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004416 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007574 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010555 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003875 |
|
||
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003875 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003946 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008155 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003273 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005048 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003428 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005015 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008860 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003899 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004033 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005487 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004120 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004120 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004839 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009506 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006582 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004316 |
|
||
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004124 |
|
||
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003493 |
|
||
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199348
|
||
|
||
|
||
Printed all double excitations greater than 0.003228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1269 % / 0.5574 %
|
||
|
||
||T1||/||T2|| : 12.0467
|
||
|
||
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 | 43 | | -0.678921 |
|
||
| 7 3 | 1 1 | 51 | | 0.678921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003534 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003534 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005327 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012216 |
|
||
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004432 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005553 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005657 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.009040 |
|
||
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005312 |
|
||
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004830 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005813 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004078 |
|
||
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003402 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003415 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004062 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003684 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.005197 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008267 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.004839 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013555 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003649 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004361 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007188 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003562 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003876 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003415 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003353 |
|
||
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004450 |
|
||
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003423 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003415 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004062 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003684 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005553 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005657 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004361 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007188 |
|
||
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003402 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005197 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008267 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004839 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003562 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003876 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003415 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007876 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005327 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.009040 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003613 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005312 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004830 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004450 |
|
||
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003423 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003842 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012216 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003969 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004432 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013555 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003649 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003353 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005813 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004078 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004207 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004207 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003369 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010496 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003970 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005566 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003593 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003945 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003489 |
|
||
| 6 2 1 1 | 4 4 2 3 | 12 18 | (-) 7751 | 0.003316 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005604 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005468 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004543 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004304 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003404 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003691 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003606 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.005011 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009158 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004391 |
|
||
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006095 |
|
||
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003553 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003853 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004378 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.009040 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003640 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005399 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.005001 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009093 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003941 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010350 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003941 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003850 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005371 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003369 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005566 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003593 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010496 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003970 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003945 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003489 |
|
||
| 7 3 1 1 | 4 4 2 3 | 12 18 | (-) 10666 | -0.003316 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005604 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005468 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004543 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004304 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003404 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003691 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003606 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.005011 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009158 |
|
||
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003850 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004391 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006095 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003553 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010350 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003853 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004378 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.009040 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003640 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005399 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005001 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009093 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003941 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003941 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005371 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004491 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006086 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003484 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006047 |
|
||
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.004008 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004903 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003916 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006838 |
|
||
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003487 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004491 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006086 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003484 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006047 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007876 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.004008 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003842 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003969 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003487 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003613 |
|
||
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004903 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003916 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199314
|
||
|
||
|
||
Printed all double excitations greater than 0.003309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 1.0430 %
|
||
|
||
||T1||/||T2|| : 8.7785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 72 | | 0.478359 |
|
||
| 1 5 | 2 2 | 73 | | 0.254349 |
|
||
| 5 1 | 1 3 | 29 | | 0.812506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.028805 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.028805 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.023358 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.023358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198715
|
||
|
||
|
||
Printed all double excitations greater than 0.022637
|
||
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= 0.514301
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472887 12.867918
|
||
2 0.514550 14.001607
|
||
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= 0.514550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472887 12.867914
|
||
2 0.514549 14.001600
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.716543052992108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1582 % / 0.4900 %
|
||
|
||
||T1||/||T2|| : 12.3806
|
||
|
||
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 | 43 | | 0.670785 |
|
||
| 6 2 | 2 1 | 44 | | -0.203522 |
|
||
| 7 3 | 1 1 | 51 | | 0.670785 |
|
||
| 7 3 | 2 1 | 52 | | -0.203522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003816 |
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003423 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003423 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003816 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010096 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003606 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003529 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004763 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006475 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003639 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004114 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003522 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004799 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006792 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004489 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013204 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003649 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003966 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007962 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004238 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003256 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003373 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004114 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003522 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003529 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004763 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003966 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007962 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004799 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006792 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004489 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004238 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003256 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004781 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010096 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006558 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004312 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004120 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003488 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009498 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003606 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003555 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013204 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003649 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003373 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006475 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003639 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003977 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004668 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003977 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004668 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003271 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010273 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003770 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010273 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003770 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003980 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003980 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009173 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003411 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005736 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005295 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004320 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004165 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003352 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003562 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003656 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004789 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009173 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004414 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003873 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003911 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008117 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003257 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005034 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003420 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.005000 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008840 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003891 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010539 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004029 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007565 |
|
||
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003873 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005482 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010539 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004029 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003271 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010273 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003770 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010273 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003770 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003980 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003980 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003411 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005736 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005295 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004320 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004165 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003352 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003562 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003656 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009173 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004789 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009173 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010539 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004029 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004414 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007565 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010539 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003873 |
|
||
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003873 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003911 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008117 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003257 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005034 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003420 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.005000 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008840 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003891 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004029 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005482 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004114 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004114 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004781 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009498 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006558 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004312 |
|
||
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004120 |
|
||
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003488 |
|
||
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1262 % / 0.5552 %
|
||
|
||
||T1||/||T2|| : 12.0729
|
||
|
||
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 | 43 | | -0.678923 |
|
||
| 7 3 | 1 1 | 51 | | 0.678923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | 0.003530 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003530 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | -0.005269 |
|
||
| 5 2 1 2 | 6 3 1 1 | 6 42 | (-) 3450 | -0.012212 |
|
||
| 5 2 1 2 | 9 3 1 1 | 9 42 | (-) 3453 | 0.004439 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | -0.005522 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | -0.005646 |
|
||
| 5 2 1 2 | 2 4 1 1 | 2 43 | (-) 3530 | -0.009018 |
|
||
| 5 2 1 2 | 3 4 1 1 | 3 43 | (-) 3531 | 0.005312 |
|
||
| 5 2 1 2 | 4 4 1 1 | 4 43 | (-) 3532 | -0.004826 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | -0.005794 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | -0.004070 |
|
||
| 5 2 1 2 | 13 4 2 1 | 27 43 | (-) 3555 | -0.003400 |
|
||
| 7 2 3 2 | 7 2 1 1 | 57 41 | (+) 3417 | -0.003403 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | -0.004055 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | -0.003682 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | 0.005145 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | -0.008211 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | -0.004830 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | -0.013482 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | -0.003641 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | 0.004342 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | -0.007162 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (+) 3511 | 0.003551 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | -0.003863 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | 0.003412 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | -0.003353 |
|
||
| 1 2 5 2 | 12 4 2 1 | 83 43 | (-) 3611 | 0.004448 |
|
||
| 1 2 5 2 | 11 5 2 1 | 82 44 | (-) 3694 | -0.003420 |
|
||
| 5 3 1 3 | 5 3 3 1 | 33 49 | (+) 4065 | 0.003403 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004055 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003682 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.005522 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.005646 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.004342 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007162 |
|
||
| 5 3 1 3 | 3 5 1 1 | 3 51 | (-) 4203 | 0.003400 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.005145 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.008211 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004830 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (+) 4159 | -0.003551 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.003863 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003412 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.007816 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.005269 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (-) 4171 | 0.009018 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | -0.003610 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (-) 4172 | -0.005312 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (-) 4173 | 0.004826 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (-) 4252 | -0.004448 |
|
||
| 7 3 3 3 | 1 6 1 1 | 51 52 | (-) 4335 | 0.003420 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | 0.003830 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (-) 4091 | 0.012212 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (+) 4092 | -0.003961 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (-) 4094 | -0.004439 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013482 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003641 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003353 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.005794 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.004070 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004205 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | -0.004205 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | -0.003369 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | -0.010478 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | 0.003970 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | 0.005557 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | -0.003593 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | 0.003942 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | -0.003468 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | 0.005585 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | -0.005456 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | 0.004538 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | -0.004301 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | -0.003400 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | 0.003690 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | 0.003603 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | -0.004988 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | -0.009133 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | -0.004389 |
|
||
| 5 1 2 2 | 14 5 1 1 | 38 26 | (-) 8217 | 0.006089 |
|
||
| 5 1 2 2 | 12 6 1 1 | 36 27 | (-) 8270 | 0.003548 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | 0.003851 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | -0.004339 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | 0.008996 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | -0.003628 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | -0.005383 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | -0.004987 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | 0.009072 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | -0.003934 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | 0.010331 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | -0.003936 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (-) 8842 | -0.003846 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | -0.005365 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003369 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.005557 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003593 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010478 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003970 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003942 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003468 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005585 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005456 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004538 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004301 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003400 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003690 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003603 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004988 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009133 |
|
||
| 5 4 3 2 | 7 3 1 1 | 34 24 | (-) 11018 | -0.003846 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004389 |
|
||
| 7 1 1 3 | 3 5 3 1 | 19 29 | (-) 11278 | -0.006089 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (-) 11331 | 0.003548 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010331 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003851 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.004339 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008996 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003628 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005383 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004987 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.009072 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003934 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.003936 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005365 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004484 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (-) 12899 | -0.006076 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (+) 12902 | -0.003475 |
|
||
| 6 4 3 1 | 3 3 1 3 | 20 9 | (-) 12902 | -0.006028 |
|
||
| 4 4 5 1 | 2 3 2 3 | 30 9 | (-) 12912 | 0.003992 |
|
||
| 8 3 1 2 | 2 1 1 1 | 2 10 | (-) 12915 | -0.004902 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (+) 12922 | -0.003908 |
|
||
| 8 3 1 2 | 3 1 3 1 | 9 10 | (-) 12922 | -0.006826 |
|
||
| 4 3 5 2 | 3 1 1 1 | 28 10 | (-) 12941 | -0.003477 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | 0.004484 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (-) 13131 | 0.006076 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (+) 13134 | 0.003475 |
|
||
| 8 2 1 3 | 1 1 2 1 | 4 17 | (-) 13134 | 0.006028 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | -0.007816 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (-) 13137 | -0.003992 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.003830 |
|
||
| 8 2 1 3 | 3 1 3 1 | 9 17 | (+) 13139 | -0.003961 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (-) 13166 | 0.003477 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.003610 |
|
||
| 7 2 2 3 | 1 1 1 1 | 10 17 | (-) 13140 | 0.004902 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (+) 13154 | 0.003908 |
|
||
| 6 2 3 3 | 7 1 1 1 | 24 17 | (-) 13154 | 0.006826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003302
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.472887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.472937 12.869284
|
||
|
||
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.758154925715004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1580 % / 0.4896 %
|
||
|
||
||T1||/||T2|| : 12.3862
|
||
|
||
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 | 43 | | 0.670784 |
|
||
| 6 2 | 2 1 | 44 | | -0.203517 |
|
||
| 7 3 | 1 1 | 51 | | 0.670784 |
|
||
| 7 3 | 2 1 | 52 | | -0.203517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 12 2 3 3 | 40 28 | (-) 2308 | -0.003815 |
|
||
| 5 1 1 1 | 7 4 3 3 | 35 30 | (-) 2471 | -0.003421 |
|
||
| 5 1 1 1 | 14 4 3 3 | 42 30 | (-) 2478 | -0.003421 |
|
||
| 6 1 2 1 | 5 2 1 3 | 47 28 | (-) 2315 | -0.003815 |
|
||
| 5 2 1 2 | 5 3 1 1 | 5 42 | (-) 3449 | 0.010088 |
|
||
| 5 2 1 2 | 7 3 1 1 | 7 42 | (-) 3451 | 0.003603 |
|
||
| 5 2 1 2 | 12 3 2 1 | 26 42 | (-) 3470 | 0.003523 |
|
||
| 5 2 1 2 | 14 3 2 1 | 28 42 | (-) 3472 | 0.004763 |
|
||
| 5 2 1 2 | 9 4 2 1 | 23 43 | (-) 3551 | 0.006472 |
|
||
| 5 2 1 2 | 10 4 2 1 | 24 43 | (-) 3552 | 0.003637 |
|
||
| 7 2 3 2 | 8 2 1 1 | 58 41 | (+) 3418 | 0.004111 |
|
||
| 1 2 5 2 | 1 2 1 1 | 59 41 | (+) 3419 | 0.003518 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (+) 3430 | -0.004793 |
|
||
| 1 2 5 2 | 12 2 1 1 | 70 41 | (-) 3430 | 0.006784 |
|
||
| 1 2 5 2 | 1 2 2 1 | 72 41 | (-) 3432 | 0.004486 |
|
||
| 1 2 5 2 | 11 2 2 1 | 82 41 | (-) 3442 | 0.013194 |
|
||
| 1 2 5 2 | 13 2 2 1 | 84 41 | (-) 3444 | 0.003647 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (+) 3510 | -0.003964 |
|
||
| 1 2 5 2 | 8 3 1 1 | 66 42 | (-) 3510 | 0.007956 |
|
||
| 1 2 5 2 | 9 3 1 1 | 67 42 | (-) 3511 | 0.004235 |
|
||
| 1 2 5 2 | 12 3 1 1 | 70 42 | (-) 3514 | -0.003255 |
|
||
| 1 2 5 2 | 9 3 2 1 | 80 42 | (-) 3524 | 0.003371 |
|
||
| 5 3 1 3 | 6 3 3 1 | 34 49 | (+) 4066 | -0.004111 |
|
||
| 5 3 1 3 | 7 3 3 1 | 35 49 | (+) 4067 | 0.003518 |
|
||
| 5 3 1 3 | 2 4 1 1 | 2 50 | (-) 4118 | 0.003523 |
|
||
| 5 3 1 3 | 4 4 1 1 | 4 50 | (-) 4120 | 0.004763 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (+) 4158 | -0.003964 |
|
||
| 5 3 1 3 | 14 4 3 1 | 42 50 | (-) 4158 | 0.007956 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (+) 4078 | -0.004793 |
|
||
| 6 3 2 3 | 4 3 1 1 | 46 49 | (-) 4078 | 0.006784 |
|
||
| 6 3 2 3 | 6 3 1 1 | 48 49 | (-) 4080 | 0.004486 |
|
||
| 6 3 2 3 | 1 4 1 1 | 43 50 | (-) 4159 | 0.004235 |
|
||
| 6 3 2 3 | 4 4 1 1 | 46 50 | (-) 4162 | -0.003255 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (+) 4090 | -0.004774 |
|
||
| 7 3 3 3 | 8 3 1 1 | 58 49 | (-) 4090 | 0.010088 |
|
||
| 7 3 3 3 | 5 4 1 1 | 55 50 | (+) 4171 | -0.006551 |
|
||
| 7 3 3 3 | 6 4 1 1 | 56 50 | (+) 4172 | 0.004312 |
|
||
| 7 3 3 3 | 7 4 1 1 | 57 50 | (+) 4173 | -0.004118 |
|
||
| 7 3 3 3 | 2 5 1 1 | 52 51 | (+) 4252 | 0.003487 |
|
||
| 1 3 5 3 | 1 3 1 1 | 59 49 | (+) 4091 | -0.009494 |
|
||
| 1 3 5 3 | 2 3 1 1 | 60 49 | (-) 4092 | 0.003603 |
|
||
| 1 3 5 3 | 4 3 1 1 | 62 49 | (+) 4094 | 0.003556 |
|
||
| 1 3 5 3 | 7 3 1 1 | 65 49 | (-) 4097 | 0.013194 |
|
||
| 1 3 5 3 | 9 3 1 1 | 67 49 | (-) 4099 | 0.003647 |
|
||
| 1 3 5 3 | 5 4 1 1 | 63 50 | (-) 4179 | 0.003371 |
|
||
| 1 3 5 3 | 12 4 2 1 | 83 50 | (-) 4199 | 0.006472 |
|
||
| 1 3 5 3 | 13 4 2 1 | 84 50 | (-) 4200 | 0.003637 |
|
||
| 5 5 1 5 | 2 3 1 2 | 2 70 | (-) 5798 | -0.003975 |
|
||
| 5 5 1 5 | 3 3 1 2 | 3 70 | (-) 5799 | 0.004667 |
|
||
| 1 5 5 5 | 8 2 2 2 | 79 69 | (-) 5791 | -0.003975 |
|
||
| 1 5 5 5 | 9 2 2 2 | 80 69 | (-) 5792 | 0.004667 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 9 | (-) 7247 | 0.003271 |
|
||
| 6 2 1 1 | 8 2 1 2 | 8 9 | (-) 7252 | 0.010268 |
|
||
| 6 2 1 1 | 4 2 2 2 | 12 9 | (-) 7256 | -0.003770 |
|
||
| 6 2 1 1 | 3 2 3 2 | 19 9 | (-) 7263 | -0.010268 |
|
||
| 6 2 1 1 | 4 2 3 2 | 20 9 | (-) 7264 | 0.003770 |
|
||
| 6 2 1 1 | 6 3 1 2 | 6 10 | (-) 7305 | -0.003981 |
|
||
| 6 2 1 1 | 1 3 3 2 | 17 10 | (-) 7316 | 0.003981 |
|
||
| 6 2 1 1 | 3 3 1 3 | 3 17 | (-) 7687 | -0.009170 |
|
||
| 6 2 1 1 | 7 3 2 3 | 15 17 | (-) 7699 | 0.003408 |
|
||
| 5 2 2 1 | 6 2 1 2 | 30 9 | (-) 7274 | -0.005732 |
|
||
| 5 2 2 1 | 7 2 1 2 | 31 9 | (-) 7275 | 0.005293 |
|
||
| 8 2 3 1 | 1 2 1 3 | 39 16 | (-) 7668 | -0.004319 |
|
||
| 2 2 5 1 | 6 1 1 2 | 47 8 | (-) 7236 | 0.004159 |
|
||
| 2 2 5 1 | 7 1 1 2 | 48 8 | (-) 7237 | 0.003351 |
|
||
| 2 2 5 1 | 3 1 2 2 | 51 8 | (-) 7240 | -0.003561 |
|
||
| 2 2 5 1 | 7 1 2 2 | 55 8 | (-) 7244 | -0.003654 |
|
||
| 2 2 5 1 | 5 2 1 3 | 46 16 | (-) 7675 | 0.004786 |
|
||
| 2 2 5 1 | 6 2 1 3 | 47 16 | (-) 7676 | 0.009170 |
|
||
| 6 1 1 2 | 3 5 3 1 | 19 26 | (+) 8198 | 0.004413 |
|
||
| 8 1 3 2 | 1 10 1 1 | 39 31 | (-) 8493 | -0.003874 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (+) 8122 | 0.003908 |
|
||
| 2 1 5 2 | 5 3 2 1 | 53 24 | (-) 8122 | -0.008112 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (+) 8123 | 0.003254 |
|
||
| 2 1 5 2 | 6 3 2 1 | 54 24 | (-) 8123 | 0.005031 |
|
||
| 2 1 5 2 | 4 4 2 1 | 52 25 | (+) 8176 | 0.003417 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (+) 8228 | 0.004997 |
|
||
| 2 1 5 2 | 1 5 2 1 | 49 26 | (-) 8228 | -0.008838 |
|
||
| 2 1 5 2 | 2 5 2 1 | 50 26 | (-) 8229 | 0.003890 |
|
||
| 2 1 5 2 | 6 6 1 1 | 47 27 | (-) 8281 | -0.010536 |
|
||
| 2 1 5 2 | 7 6 1 1 | 48 27 | (-) 8282 | 0.004029 |
|
||
| 6 6 1 5 | 3 1 1 1 | 3 38 | (+) 8842 | 0.007560 |
|
||
| 6 6 1 5 | 7 2 3 1 | 23 39 | (-) 8917 | -0.003874 |
|
||
| 6 6 1 5 | 3 4 1 2 | 3 49 | (-) 9447 | 0.005481 |
|
||
| 5 6 2 5 | 1 1 1 1 | 25 38 | (-) 8864 | 0.010536 |
|
||
| 5 6 2 5 | 2 1 1 1 | 26 38 | (-) 8865 | -0.004029 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 9 | (-) 10162 | 0.003271 |
|
||
| 7 3 1 1 | 6 2 1 2 | 6 9 | (-) 10165 | -0.010268 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 9 | (-) 10166 | 0.003770 |
|
||
| 7 3 1 1 | 3 2 2 2 | 11 9 | (-) 10170 | -0.010268 |
|
||
| 7 3 1 1 | 7 2 2 2 | 15 9 | (-) 10174 | 0.003770 |
|
||
| 7 3 1 1 | 4 3 1 2 | 4 10 | (-) 10218 | 0.003981 |
|
||
| 7 3 1 1 | 1 3 2 2 | 9 10 | (-) 10223 | 0.003981 |
|
||
| 7 3 1 1 | 7 3 2 3 | 15 17 | (-) 10614 | 0.003408 |
|
||
| 5 3 3 1 | 3 2 1 2 | 30 9 | (-) 10189 | -0.005732 |
|
||
| 5 3 3 1 | 4 2 1 2 | 31 9 | (-) 10190 | 0.005293 |
|
||
| 5 3 3 1 | 12 2 1 3 | 39 16 | (-) 10583 | -0.004319 |
|
||
| 3 3 5 1 | 6 1 1 2 | 47 8 | (-) 10151 | 0.004159 |
|
||
| 3 3 5 1 | 7 1 1 2 | 48 8 | (-) 10152 | 0.003351 |
|
||
| 3 3 5 1 | 3 1 2 2 | 51 8 | (-) 10155 | -0.003561 |
|
||
| 3 3 5 1 | 7 1 2 2 | 55 8 | (-) 10159 | -0.003654 |
|
||
| 3 3 5 1 | 4 2 1 3 | 45 16 | (-) 10589 | -0.009170 |
|
||
| 3 3 5 1 | 1 2 2 3 | 49 16 | (-) 10593 | 0.004786 |
|
||
| 3 3 5 1 | 2 2 2 3 | 50 16 | (-) 10594 | -0.009170 |
|
||
| 3 4 5 2 | 5 3 2 1 | 53 24 | (-) 11037 | 0.010536 |
|
||
| 3 4 5 2 | 6 3 2 1 | 54 24 | (-) 11038 | -0.004029 |
|
||
| 7 1 1 3 | 5 5 2 1 | 13 29 | (+) 11272 | 0.004413 |
|
||
| 7 1 1 3 | 1 6 3 1 | 17 30 | (+) 11331 | -0.007560 |
|
||
| 5 1 3 3 | 14 6 1 1 | 41 30 | (-) 11355 | 0.010536 |
|
||
| 5 1 3 3 | 6 10 1 1 | 33 34 | (-) 11567 | 0.003874 |
|
||
| 3 1 5 3 | 3 1 2 1 | 51 25 | (-) 11090 | -0.003874 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (+) 11196 | 0.003908 |
|
||
| 3 1 5 3 | 6 3 1 1 | 47 27 | (-) 11196 | -0.008112 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (+) 11197 | 0.003254 |
|
||
| 3 1 5 3 | 7 3 1 1 | 48 27 | (-) 11197 | 0.005031 |
|
||
| 3 1 5 3 | 5 4 1 1 | 46 28 | (+) 11250 | 0.003417 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (+) 11302 | 0.004997 |
|
||
| 3 1 5 3 | 2 5 1 1 | 43 29 | (-) 11302 | -0.008838 |
|
||
| 3 1 5 3 | 3 5 1 1 | 44 29 | (-) 11303 | 0.003890 |
|
||
| 3 1 5 3 | 1 6 1 1 | 42 30 | (-) 11356 | -0.004029 |
|
||
| 7 7 1 5 | 3 4 1 2 | 3 49 | (-) 12362 | 0.005481 |
|
||
| 7 4 2 1 | 8 3 1 3 | 17 9 | (+) 12899 | -0.004111 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 17 | (+) 13131 | -0.004111 |
|
||
| 8 2 1 3 | 1 1 3 1 | 7 17 | (+) 13137 | 0.004774 |
|
||
| 8 2 1 3 | 2 1 3 1 | 8 17 | (+) 13138 | 0.009494 |
|
||
| 8 2 1 3 | 2 2 2 1 | 5 18 | (+) 13166 | 0.006551 |
|
||
| 8 2 1 3 | 3 2 2 1 | 6 18 | (+) 13167 | -0.004312 |
|
||
| 8 2 1 3 | 1 2 3 1 | 7 18 | (+) 13168 | 0.004118 |
|
||
| 8 2 1 3 | 3 3 1 1 | 3 19 | (+) 13195 | -0.003487 |
|
||
| 7 2 2 3 | 2 1 1 1 | 11 17 | (+) 13141 | -0.003556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.003219
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.854277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4710081085 12.8167826068
|
||
2 0.8041358878 21.8816506001
|
||
3 0.8474633607 23.0606511117
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.760084307582957
|
||
@@ 6 2 -108.426956528291015
|
||
@@ 6 3 -108.383629055404526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3410 %
|
||
|
||
Double Excitation Contribution : 6.6590 %
|
||
|
||
||T1||/||T2|| : 3.7440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.944129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.142084 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091912 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.058303 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.193226
|
||
|
||
Printed all double excitations greater than 0.051610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0921 %
|
||
|
||
Double Excitation Contribution : 7.9079 %
|
||
|
||
||T1||/||T2|| : 3.4126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.950969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.101476 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.106209 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070871 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066265 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.066814 |
|
||
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.059438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.191929
|
||
|
||
Printed all double excitations greater than 0.056242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1445 %
|
||
|
||
Double Excitation Contribution : 5.8555 %
|
||
|
||
||T1||/||T2|| : 4.0097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 25 | | 0.962372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.057109 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065083 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057288 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.080561 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057877 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194056
|
||
|
||
Printed all double excitations greater than 0.048396
|
||
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= 0.847463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471010 12.816831
|
||
2 0.804141 21.881778
|
||
3 0.847475 23.060954
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.383617914508463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3412 %
|
||
|
||
Double Excitation Contribution : 6.6588 %
|
||
|
||
||T1||/||T2|| : 3.7440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.944130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.142083 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091911 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.058302 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.193227
|
||
|
||
Printed all double excitations greater than 0.051609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0960 %
|
||
|
||
Double Excitation Contribution : 7.9040 %
|
||
|
||
||T1||/||T2|| : 3.4135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.950993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.101442 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.106176 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070847 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066237 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.066786 |
|
||
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.059428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.191933
|
||
|
||
Printed all double excitations greater than 0.056228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1445 %
|
||
|
||
Double Excitation Contribution : 5.8555 %
|
||
|
||
||T1||/||T2|| : 4.0097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 25 | | 0.962373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.057110 |
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | 6436 | -0.065083 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | 6443 | -0.057288 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | 6464 | -0.080561 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | 5816 | 0.057878 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | 6424 | -0.069661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194056
|
||
|
||
Printed all double excitations greater than 0.048396
|
||
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= 0.804141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471041 12.817687
|
||
2 0.804163 21.882398
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.426929050006976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3625 %
|
||
|
||
Double Excitation Contribution : 6.6375 %
|
||
|
||
||T1||/||T2|| : 3.7504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.944247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.141792 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.091686 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.058244 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.193249
|
||
|
||
Printed all double excitations greater than 0.051527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1266 %
|
||
|
||
Double Excitation Contribution : 7.8734 %
|
||
|
||
||T1||/||T2|| : 3.4207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.951165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | 2241 | 0.101178 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | 2665 | 0.105879 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070596 |
|
||
| 1 6 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066082 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | 8367 | -0.066593 |
|
||
| 5 4 3 1 | 14 3 1 3 | 41 9 | 9388 | 0.059270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.191965
|
||
|
||
Printed all double excitations greater than 0.056119
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471271 12.823933
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471271 12.823931
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.759821594814724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4938 %
|
||
|
||
Double Excitation Contribution : 6.5062 %
|
||
|
||
||T1||/||T2|| : 3.7908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.944949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | 2272 | 0.139942 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | 2696 | 0.090355 |
|
||
| 7 1 3 2 | 7 7 1 1 | 57 28 | 2325 | -0.057824 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.053280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.193384
|
||
|
||
Printed all double excitations greater than 0.051014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4169053194 11.3445708243
|
||
2 0.7912496136 21.5309972427
|
||
3 0.8396667495 22.8484945289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.814187096735296
|
||
@@ 6 2 -108.439842802460603
|
||
@@ 6 3 -108.391425666599005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.1234 %
|
||
|
||
||T1||/||T2|| : 8.4186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.963184 |
|
||
| 6 1 | 2 3 | 18 | | -0.230633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027537 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050384 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025807 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025177 |
|
||
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2631 % / 1.8049 %
|
||
|
||
||T1||/||T2|| : 6.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.945811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.050417 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.050027 |
|
||
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.035481 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.037448 |
|
||
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.031544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
|
||
Printed all double excitations greater than 0.028761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3461 % / 1.5521 %
|
||
|
||
||T1||/||T2|| : 7.1890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | -0.200076 |
|
||
| 5 2 | 1 1 | 25 | | 0.960847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034267 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028560 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.028758 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.035044 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.035984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198093
|
||
|
||
|
||
Printed all double excitations greater than 0.027555
|
||
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= 0.839667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416901 11.344460
|
||
2 0.791239 21.530701
|
||
3 0.839678 22.848795
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.391414610574444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.1234 %
|
||
|
||
||T1||/||T2|| : 8.4186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.963184 |
|
||
| 6 1 | 2 3 | 18 | | -0.230632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027537 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050384 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025807 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025177 |
|
||
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2631 % / 1.8049 %
|
||
|
||
||T1||/||T2|| : 6.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.945814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.050416 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.050026 |
|
||
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.035481 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.037448 |
|
||
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.031545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
|
||
Printed all double excitations greater than 0.028761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3460 % / 1.5515 %
|
||
|
||
||T1||/||T2|| : 7.1904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | -0.200018 |
|
||
| 5 2 | 1 1 | 25 | | 0.960861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 4 11 1 3 | 4 37 | (-) 6436 | 0.034259 |
|
||
| 6 1 1 1 | 3 11 2 3 | 11 37 | (-) 6443 | 0.028553 |
|
||
| 5 1 2 1 | 8 11 1 3 | 32 37 | (-) 6464 | 0.028751 |
|
||
| 2 1 5 1 | 3 12 1 2 | 44 25 | (-) 5816 | 0.035035 |
|
||
| 2 1 5 1 | 6 10 1 3 | 47 36 | (-) 6424 | 0.035974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198093
|
||
|
||
|
||
Printed all double excitations greater than 0.027550
|
||
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= 0.791239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416949 11.345753
|
||
2 0.791272 21.531620
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.439819932948780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 1.1200 %
|
||
|
||
||T1||/||T2|| : 8.4315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.963213 |
|
||
| 6 1 | 2 3 | 18 | | -0.230604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027480 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.050267 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025778 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025112 |
|
||
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2619 % / 1.7968 %
|
||
|
||
||T1||/||T2|| : 6.8974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 49 | | 0.945909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 7 6 1 1 | 57 27 | (-) 2241 | 0.050262 |
|
||
| 1 1 5 2 | 3 11 1 1 | 61 32 | (-) 2665 | 0.049867 |
|
||
| 6 1 1 1 | 8 12 2 2 | 16 25 | (-) 5788 | 0.035373 |
|
||
| 6 5 1 5 | 2 5 2 2 | 10 72 | (-) 8367 | 0.037338 |
|
||
| 5 4 3 1 | 14 3 1 3 | 41 9 | (-) 9388 | 0.031452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.197931
|
||
|
||
|
||
Printed all double excitations greater than 0.028696
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.416949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417254 11.354061
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417254 11.354064
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -108.813838223933715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2626 % / 1.0985 %
|
||
|
||
||T1||/||T2|| : 8.5128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 17 | | 0.963394 |
|
||
| 6 1 | 2 3 | 18 | | -0.230414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 7 1 1 | 4 28 | (-) 2272 | 0.027136 |
|
||
| 5 1 1 2 | 8 12 1 1 | 8 33 | (-) 2696 | 0.049538 |
|
||
| 1 1 5 2 | 3 12 1 1 | 61 33 | (-) 2749 | -0.025571 |
|
||
| 5 6 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.024747 |
|
||
| 7 1 2 3 | 8 7 1 1 | 17 31 | (+) 11449 | -0.027283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023334
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12200
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.854277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4710081085 12.8167826068
|
||
2 0.8041358878 21.8816506001
|
||
3 0.8474633607 23.0606511117
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.760084307582957
|
||
@@ 7 2 -108.426956528291029
|
||
@@ 7 3 -108.383629055404526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3410 %
|
||
|
||
Double Excitation Contribution : 6.6590 %
|
||
|
||
||T1||/||T2|| : 3.7440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.944129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091912 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.142084 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.058303 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.193226
|
||
|
||
Printed all double excitations greater than 0.051610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0921 %
|
||
|
||
Double Excitation Contribution : 7.9079 %
|
||
|
||
||T1||/||T2|| : 3.4126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.950969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.106209 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.101476 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070871 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066265 |
|
||
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.059438 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.066814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.191929
|
||
|
||
Printed all double excitations greater than 0.056242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1445 %
|
||
|
||
Double Excitation Contribution : 5.8555 %
|
||
|
||
||T1||/||T2|| : 4.0097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 28 | | 0.962372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.057109 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057877 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069661 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057288 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065083 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.080561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194056
|
||
|
||
Printed all double excitations greater than 0.048396
|
||
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= 0.847463
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471010 12.816831
|
||
2 0.804141 21.881778
|
||
3 0.847475 23.060954
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.383617914508463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3412 %
|
||
|
||
Double Excitation Contribution : 6.6588 %
|
||
|
||
||T1||/||T2|| : 3.7440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.944130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091911 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.142083 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.058302 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.193227
|
||
|
||
Printed all double excitations greater than 0.051609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0960 %
|
||
|
||
Double Excitation Contribution : 7.9040 %
|
||
|
||
||T1||/||T2|| : 3.4135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.950993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.106176 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.101442 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070847 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066237 |
|
||
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.059428 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.066786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.191933
|
||
|
||
Printed all double excitations greater than 0.056228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1445 %
|
||
|
||
Double Excitation Contribution : 5.8555 %
|
||
|
||
||T1||/||T2|| : 4.0097
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 28 | | 0.962373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 4 5 2 3 | 18 19 | 1530 | 0.057110 |
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | 7411 | 0.057878 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | 8262 | -0.069661 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | 8274 | -0.057288 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | 8281 | -0.065083 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | 8302 | -0.080561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194056
|
||
|
||
Printed all double excitations greater than 0.048396
|
||
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= 0.804141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471041 12.817687
|
||
2 0.804163 21.882398
|
||
|
||
Converged root to diff. -0.000023 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.426929050007004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3625 %
|
||
|
||
Double Excitation Contribution : 6.6375 %
|
||
|
||
||T1||/||T2|| : 3.7504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.944247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.091686 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.141792 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.058244 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.054002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.193249
|
||
|
||
Printed all double excitations greater than 0.051527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1266 %
|
||
|
||
Double Excitation Contribution : 7.8734 %
|
||
|
||
||T1||/||T2|| : 3.4207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.951165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | 2241 | 0.105879 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | 2665 | 0.101178 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.070596 |
|
||
| 1 7 5 5 | 11 8 2 1 | 82 45 | 3778 | -0.066082 |
|
||
| 5 4 2 1 | 10 3 1 3 | 34 9 | 4926 | 0.059270 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | 9962 | -0.066593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.191965
|
||
|
||
Printed all double excitations greater than 0.056119
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471271 12.823933
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.471271
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.471271 12.823931
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.759821594814738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4938 %
|
||
|
||
Double Excitation Contribution : 6.5062 %
|
||
|
||
||T1||/||T2|| : 3.7908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.944949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | 2272 | 0.090355 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | 2696 | 0.139942 |
|
||
| 1 1 5 3 | 3 9 1 1 | 61 33 | 2749 | -0.057824 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | 3809 | -0.053280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.193384
|
||
|
||
Printed all double excitations greater than 0.051014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24345
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4169053194 11.3445708243
|
||
2 0.7912496136 21.5309972427
|
||
3 0.8396667495 22.8484945289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.814187096735296
|
||
@@ 7 2 -108.439842802460632
|
||
@@ 7 3 -108.391425666599019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.1234 %
|
||
|
||
||T1||/||T2|| : 8.4186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.963184 |
|
||
| 7 1 | 2 3 | 18 | | -0.230633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027792 |
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050384 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027537 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025807 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2631 % / 1.8049 %
|
||
|
||
||T1||/||T2|| : 6.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.945811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.050027 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.050417 |
|
||
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.031544 |
|
||
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.035481 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.037448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
|
||
Printed all double excitations greater than 0.028761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3461 % / 1.5521 %
|
||
|
||
||T1||/||T2|| : 7.1890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | -0.200076 |
|
||
| 5 3 | 1 1 | 28 | | 0.960847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.035044 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.035984 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028560 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034267 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.028758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198093
|
||
|
||
|
||
Printed all double excitations greater than 0.027555
|
||
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= 0.839667
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416901 11.344460
|
||
2 0.791239 21.530701
|
||
3 0.839678 22.848795
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.391414610574458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 1.1234 %
|
||
|
||
||T1||/||T2|| : 8.4186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.963184 |
|
||
| 7 1 | 2 3 | 18 | | -0.230632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027793 |
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050384 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027537 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025807 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198604
|
||
|
||
|
||
Printed all double excitations greater than 0.023591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2631 % / 1.8049 %
|
||
|
||
||T1||/||T2|| : 6.8817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.945814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.050026 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.050416 |
|
||
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.031545 |
|
||
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.035481 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.037448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
|
||
Printed all single excitations greater than 0.197921
|
||
|
||
|
||
Printed all double excitations greater than 0.028761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1026 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3460 % / 1.5515 %
|
||
|
||
||T1||/||T2|| : 7.1904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | -0.200018 |
|
||
| 5 3 | 1 1 | 28 | | 0.960861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 3 12 1 2 | 44 25 | (-) 7411 | 0.035035 |
|
||
| 7 2 1 2 | 7 2 2 1 | 15 41 | (-) 8262 | 0.035974 |
|
||
| 8 2 2 2 | 3 2 1 1 | 27 41 | (-) 8274 | 0.028553 |
|
||
| 5 2 3 2 | 7 2 1 1 | 34 41 | (-) 8281 | 0.034259 |
|
||
| 3 2 5 2 | 7 2 2 1 | 55 41 | (-) 8302 | 0.028751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198093
|
||
|
||
|
||
Printed all double excitations greater than 0.027550
|
||
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= 0.791239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.416949 11.345753
|
||
2 0.791272 21.531620
|
||
|
||
Converged root to diff. -0.000034 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.439819932948808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 1.1200 %
|
||
|
||
||T1||/||T2|| : 8.4315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.963213 |
|
||
| 7 1 | 2 3 | 18 | | -0.230604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027715 |
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.050267 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027480 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025778 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.025112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2619 % / 1.7968 %
|
||
|
||
||T1||/||T2|| : 6.8974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 49 | | 0.945909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 3 | 7 3 1 1 | 57 27 | (-) 2241 | 0.049867 |
|
||
| 1 1 5 3 | 3 8 1 1 | 61 32 | (-) 2665 | 0.050262 |
|
||
| 5 4 2 1 | 10 3 1 3 | 34 9 | (-) 4926 | 0.031452 |
|
||
| 7 1 1 1 | 7 12 3 2 | 23 25 | (-) 7390 | 0.035373 |
|
||
| 7 5 1 5 | 2 5 2 2 | 10 72 | (-) 9962 | 0.037338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.197931
|
||
|
||
|
||
Printed all double excitations greater than 0.028696
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.416949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417254 11.354061
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417254 11.354064
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -108.813838223933715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2626 % / 1.0985 %
|
||
|
||
||T1||/||T2|| : 8.5128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 17 | | 0.963394 |
|
||
| 7 1 | 2 3 | 18 | | -0.230414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (+) 2272 | 0.027283 |
|
||
| 5 1 1 3 | 4 4 1 1 | 4 28 | (-) 2272 | 0.049538 |
|
||
| 5 1 1 3 | 8 9 1 1 | 8 33 | (-) 2696 | 0.027136 |
|
||
| 7 1 3 3 | 7 4 1 1 | 57 28 | (-) 2325 | -0.025571 |
|
||
| 5 7 1 5 | 1 1 3 2 | 29 46 | (-) 3809 | -0.024747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.198634
|
||
|
||
|
||
Printed all double excitations greater than 0.023334
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10808
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.081395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5488365470 14.9346021478
|
||
2 0.5589339136 15.2093654716
|
||
3 1.0723832272 29.1810320147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.682255869135830
|
||
@@ 8 2 -108.672158502475227
|
||
@@ 8 3 -108.158709188932505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3748 %
|
||
|
||
Double Excitation Contribution : 2.6252 %
|
||
|
||
||T1||/||T2|| : 6.0904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | -0.678411 |
|
||
| 7 2 | 1 1 | 10 | | 0.678411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006958 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007305 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010415 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006958 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011868 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012214 |
|
||
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009762 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012179 |
|
||
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009590 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019653 |
|
||
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009590 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013654 |
|
||
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010991 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007951 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011868 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012214 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019653 |
|
||
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009590 |
|
||
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009762 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012179 |
|
||
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009590 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013654 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007305 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010415 |
|
||
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010991 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007951 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008139 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008139 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006704 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020684 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007875 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020684 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007875 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007215 |
|
||
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007215 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007322 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008216 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010949 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011204 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009194 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008574 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006963 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007492 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007006 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018581 |
|
||
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018581 |
|
||
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012034 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012034 |
|
||
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007813 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021402 |
|
||
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008049 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007813 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011551 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021402 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008049 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006704 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020684 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007875 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020684 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007875 |
|
||
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007215 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007215 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018581 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007322 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008216 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010949 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011204 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009194 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008574 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006963 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007492 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007006 |
|
||
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018581 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012034 |
|
||
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012034 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021402 |
|
||
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007813 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021402 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008049 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007813 |
|
||
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008049 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011551 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011868 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.014417 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009843 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009590 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007901 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006903 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006619 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.018298 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012214 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.010016 |
|
||
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011457 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011804 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007968 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006755 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.022518 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012673 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011568 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013654 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.015143 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017318 |
|
||
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009590 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014449 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.018298 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012214 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.010016 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.014417 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009843 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009590 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011868 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.022518 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017318 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009590 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006903 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011804 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007968 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.015143 |
|
||
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011457 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006755 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012673 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011568 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013654 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014449 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007901 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.006481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9294 %
|
||
|
||
Double Excitation Contribution : 4.0706 %
|
||
|
||
||T1||/||T2|| : 4.8545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.676805 |
|
||
| 7 2 | 1 1 | 10 | | 0.676805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075487 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195887
|
||
|
||
Printed all double excitations greater than 0.040352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2757 %
|
||
|
||
Double Excitation Contribution : 9.7243 %
|
||
|
||
||T1||/||T2|| : 3.0469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 19 | | 0.652948 |
|
||
| 7 2 | 2 1 | 11 | | -0.652989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.077711 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.063428 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.077706 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.063424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.190027
|
||
|
||
Printed all double excitations greater than 0.062368
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.072383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548858 14.935192
|
||
2 0.558964 15.210178
|
||
3 1.072417 29.181954
|
||
|
||
Converged root to diff. -0.000034 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.158675314923855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3751 %
|
||
|
||
Double Excitation Contribution : 2.6249 %
|
||
|
||
||T1||/||T2|| : 6.0907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | -0.678411 |
|
||
| 7 2 | 1 1 | 10 | | 0.678411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006958 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007306 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010416 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006958 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011868 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012214 |
|
||
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009766 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012179 |
|
||
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009590 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019653 |
|
||
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009590 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013654 |
|
||
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010992 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007951 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011868 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012214 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019653 |
|
||
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009590 |
|
||
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009766 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012179 |
|
||
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009590 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013654 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007306 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010416 |
|
||
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010992 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007951 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008138 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008138 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006704 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020683 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007875 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020683 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007875 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007216 |
|
||
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007216 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007319 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008212 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010948 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011203 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009194 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008574 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006963 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007492 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.007006 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018581 |
|
||
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018581 |
|
||
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.012034 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.012034 |
|
||
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007813 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021402 |
|
||
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008049 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007813 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011552 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021402 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008049 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006704 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020683 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007875 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020683 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007875 |
|
||
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007216 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007216 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018581 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007319 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008212 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010948 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011203 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009194 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008574 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006963 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007492 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.007006 |
|
||
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018581 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.012034 |
|
||
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.012034 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021402 |
|
||
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007813 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021402 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008049 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007813 |
|
||
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008049 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011552 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011868 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.014411 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009843 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009590 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007898 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006903 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006619 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.018293 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012214 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.010015 |
|
||
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011453 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011801 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007967 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006755 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.022513 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012668 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011567 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013654 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.015139 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017318 |
|
||
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009590 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014446 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.018293 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012214 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.010015 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.014411 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009843 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009590 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011868 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.022513 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017318 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009590 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006903 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011801 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007967 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.015139 |
|
||
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011453 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006755 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012668 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011567 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013654 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014446 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007898 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.006481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9294 %
|
||
|
||
Double Excitation Contribution : 4.0706 %
|
||
|
||
||T1||/||T2|| : 4.8545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.676805 |
|
||
| 7 2 | 1 1 | 10 | | 0.676805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.075487 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.075487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9631
|
||
|
||
Printed all single excitations greater than 0.195887
|
||
|
||
Printed all double excitations greater than 0.040352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2871 %
|
||
|
||
Double Excitation Contribution : 9.7129 %
|
||
|
||
||T1||/||T2|| : 3.0489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 19 | | 0.652990 |
|
||
| 7 2 | 2 1 | 11 | | -0.653032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 3 12 1 2 | 12 25 | 9022 | 0.077620 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | 0.063377 |
|
||
| 8 2 1 2 | 3 7 3 1 | 9 46 | 9670 | -0.077615 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | -0.063373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.190039
|
||
|
||
Printed all double excitations greater than 0.062331
|
||
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= 0.558964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550017 14.966717
|
||
2 0.560513 15.252329
|
||
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= 0.560513
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550014 14.966644
|
||
2 0.560509 15.252230
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.670583243280319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4079 %
|
||
|
||
Double Excitation Contribution : 2.5921 %
|
||
|
||
||T1||/||T2|| : 6.1302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | -0.678496 |
|
||
| 7 2 | 1 1 | 10 | | 0.678496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006941 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007287 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010409 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006941 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011807 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012107 |
|
||
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009752 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012187 |
|
||
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009586 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019597 |
|
||
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009586 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013585 |
|
||
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010946 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007969 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011807 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012107 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019597 |
|
||
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009586 |
|
||
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009752 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012187 |
|
||
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009586 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013585 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007287 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010409 |
|
||
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010946 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007969 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008128 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008128 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006708 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020579 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007873 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020579 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007873 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007205 |
|
||
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007205 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007156 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008026 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010825 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011122 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009141 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008540 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006940 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007487 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006980 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018431 |
|
||
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018431 |
|
||
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011998 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011998 |
|
||
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007803 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021296 |
|
||
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008025 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007803 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011509 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021296 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008025 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006708 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020579 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007873 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020579 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007873 |
|
||
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007205 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007205 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018431 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007156 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008026 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010825 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011122 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009141 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008540 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006940 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007487 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006980 |
|
||
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018431 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011998 |
|
||
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011998 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021296 |
|
||
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007803 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021296 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008025 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007803 |
|
||
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008025 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011509 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011807 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.013927 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009898 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009586 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007794 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006891 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006598 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.017793 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012107 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.009943 |
|
||
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011310 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011663 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007910 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006746 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.021974 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012348 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011477 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013585 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014970 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017308 |
|
||
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009586 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014247 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.017793 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012107 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.009943 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.013927 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009898 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009586 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011807 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.021974 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017308 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009586 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006891 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011663 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007910 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014970 |
|
||
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011310 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006746 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012348 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011477 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013585 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014247 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007794 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
Printed all double excitations greater than 0.006440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0561 %
|
||
|
||
Double Excitation Contribution : 3.9439 %
|
||
|
||
||T1||/||T2|| : 4.9351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.677226 |
|
||
| 7 2 | 1 1 | 10 | | 0.677226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | 3330 | 0.072659 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | 6245 | 0.072659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.196016
|
||
|
||
Printed all double excitations greater than 0.039719
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.550014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550032 14.967140
|
||
|
||
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.681060124634016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4079 %
|
||
|
||
Double Excitation Contribution : 2.5921 %
|
||
|
||
||T1||/||T2|| : 6.1302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | -0.678496 |
|
||
| 7 2 | 1 1 | 10 | | 0.678496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | 881 | -0.006941 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | 1264 | 0.007287 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | 1265 | -0.010409 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | 888 | 0.006941 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | 1222 | -0.011807 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | 1225 | -0.012107 |
|
||
| 7 3 3 2 | 2 6 1 1 | 52 15 | 1228 | 0.009752 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | 1229 | -0.012187 |
|
||
| 7 3 3 2 | 5 6 1 1 | 55 15 | 1231 | -0.009586 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | 1236 | 0.019597 |
|
||
| 1 3 5 2 | 4 6 1 1 | 62 15 | 1238 | -0.009586 |
|
||
| 1 3 5 2 | 11 6 1 1 | 69 15 | 1245 | -0.013585 |
|
||
| 1 3 5 2 | 10 6 2 1 | 81 15 | 1257 | -0.010946 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | 1258 | 0.007969 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | 1454 | 0.011807 |
|
||
| 5 2 1 3 | 1 2 3 1 | 29 18 | 1457 | 0.012107 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | 1461 | -0.019597 |
|
||
| 5 2 1 3 | 7 2 3 1 | 35 18 | 1463 | 0.009586 |
|
||
| 5 2 1 3 | 11 2 3 1 | 39 18 | 1467 | -0.009752 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | 1468 | 0.012187 |
|
||
| 5 2 1 3 | 14 2 3 1 | 42 18 | 1470 | 0.009586 |
|
||
| 6 2 2 3 | 7 2 1 1 | 49 18 | 1477 | 0.013585 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | 1489 | -0.007287 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | 1490 | 0.010409 |
|
||
| 1 2 5 3 | 10 2 1 1 | 68 18 | 1496 | 0.010946 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | 1497 | -0.007969 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | 2070 | 0.008128 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | 2077 | -0.008128 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 2879 | 0.006708 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | 2882 | -0.020579 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | 2883 | 0.007873 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | 2887 | -0.020579 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 2891 | 0.007873 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | 2935 | 0.007205 |
|
||
| 6 3 1 1 | 1 3 2 2 | 9 10 | 2940 | 0.007205 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | 3331 | 0.007156 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | 3383 | -0.008026 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | 2906 | -0.010825 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | 2907 | 0.011122 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | 3300 | -0.009141 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | 2868 | 0.008540 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | 2869 | 0.006940 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | 2872 | -0.007487 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | 2876 | -0.006980 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | 3306 | -0.018431 |
|
||
| 2 3 5 1 | 2 2 2 3 | 50 16 | 3311 | -0.018431 |
|
||
| 5 1 2 3 | 1 2 1 1 | 25 26 | 3836 | 0.011998 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | 3841 | 0.011998 |
|
||
| 8 1 3 3 | 1 7 1 1 | 39 31 | 4125 | -0.007803 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | 3913 | -0.021296 |
|
||
| 2 1 5 3 | 7 3 1 1 | 48 27 | 3914 | 0.008025 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | 4549 | -0.007803 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | 5079 | 0.011509 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | 4496 | 0.021296 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | 4497 | -0.008025 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | 5794 | -0.006708 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | 5799 | -0.020579 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 5803 | 0.007873 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | 5810 | 0.020579 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | 5811 | -0.007873 |
|
||
| 7 2 1 1 | 6 3 1 2 | 6 10 | 5852 | 0.007205 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | 5863 | -0.007205 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | 6234 | 0.018431 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | 6246 | -0.007156 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | 6298 | 0.008026 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | 5821 | 0.010825 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | 5822 | -0.011122 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | 6215 | 0.009141 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | 5783 | -0.008540 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | 5784 | -0.006940 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | 5787 | 0.007487 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | 5791 | 0.006980 |
|
||
| 3 2 5 1 | 6 2 1 3 | 47 16 | 6223 | -0.018431 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | 6912 | 0.011998 |
|
||
| 5 1 3 2 | 5 8 1 1 | 32 29 | 6923 | -0.011998 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | 6987 | -0.021296 |
|
||
| 5 1 3 2 | 6 13 1 1 | 33 34 | 7199 | -0.007803 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | 6669 | -0.021296 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | 6670 | 0.008025 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | 6722 | 0.007803 |
|
||
| 3 1 5 2 | 1 9 1 1 | 42 30 | 6988 | 0.008025 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | 7994 | -0.011509 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | 9011 | -0.011807 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | 9042 | -0.013927 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | 9043 | -0.009898 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | 9045 | 0.009586 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | 9104 | -0.007794 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | 9107 | 0.006891 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | 9204 | 0.006598 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | 9023 | -0.017793 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | 9024 | -0.012107 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | 9025 | -0.009943 |
|
||
| 7 1 2 1 | 4 2 1 3 | 13 28 | 9116 | -0.011310 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | 9144 | -0.011663 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | 9145 | -0.007910 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | 9148 | -0.006746 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | 9035 | -0.021974 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | 9063 | -0.012348 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | 9065 | -0.011477 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | 9066 | -0.013585 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | 9123 | -0.014970 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | 9036 | -0.017308 |
|
||
| 4 1 5 1 | 3 12 1 2 | 28 25 | 9038 | -0.009586 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | 9103 | -0.014247 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | 9671 | 0.017793 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | 9672 | -0.012107 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | 9673 | 0.009943 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | 9683 | 0.013927 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | 9684 | 0.009898 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | 9686 | -0.009586 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | 9659 | -0.011807 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | 9690 | 0.021974 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | 9691 | 0.017308 |
|
||
| 8 3 1 3 | 1 1 1 1 | 1 47 | 9693 | 0.009586 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | 9755 | -0.006891 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | 9792 | 0.011663 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | 9793 | 0.007910 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | 9764 | 0.014970 |
|
||
| 7 3 2 3 | 8 3 1 1 | 17 49 | 9771 | 0.011310 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | 9796 | 0.006746 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | 9711 | 0.012348 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | 9713 | 0.011477 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | 9714 | -0.013585 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | 9751 | 0.014247 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | 9752 | 0.007794 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | 9845 | -0.006598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
Printed all double excitations greater than 0.006440
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21585
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.022080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5136830558 13.9780269934
|
||
2 0.5424145265 14.7598500821
|
||
3 0.9220226910 25.0895136944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.717409360302554
|
||
@@ 8 2 -108.688677889581214
|
||
@@ 8 3 -108.309069725122242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.5629 %
|
||
|
||
||T1||/||T2|| : 11.9834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.678938 |
|
||
| 7 2 | 1 1 | 10 | | 0.678938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003541 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005271 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004791 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003541 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004078 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005764 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005390 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007654 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003872 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004078 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.008021 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005390 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003872 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007654 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003988 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005764 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005271 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003617 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004791 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003872 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004211 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004211 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003368 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010539 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003972 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005590 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003593 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003953 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003534 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003379 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005644 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005496 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004557 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004316 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003413 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003693 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003615 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009214 |
|
||
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005057 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004467 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009133 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003681 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005430 |
|
||
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004396 |
|
||
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003858 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006110 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005034 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009139 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003958 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003935 |
|
||
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003563 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003858 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005385 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010394 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003952 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003368 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005590 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003593 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010539 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003972 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003953 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009214 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003534 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003379 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005644 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005496 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004557 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004316 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003413 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003693 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003615 |
|
||
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005057 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004396 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006110 |
|
||
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003563 |
|
||
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003858 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003935 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010394 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003952 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003858 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004467 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009133 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003681 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005430 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005034 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009139 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003958 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005385 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004508 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006111 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003691 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.006823 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004743 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004905 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003601 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003915 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003418 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003357 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005318 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008413 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003502 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006085 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004860 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005865 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004094 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003403 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012372 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005640 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005681 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006865 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007342 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003445 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006287 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004417 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007253 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005318 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008413 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003502 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006085 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004860 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.008021 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.006823 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003872 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004743 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003988 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004905 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003445 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004508 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006111 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003691 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012372 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006287 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003418 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005865 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004094 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007342 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003617 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003403 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005640 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005681 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006865 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004417 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007253 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003601 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003915 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199307
|
||
|
||
|
||
Printed all double excitations greater than 0.003326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1599 % / 1.0570 %
|
||
|
||
||T1||/||T2|| : 9.0099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.682778 |
|
||
| 7 2 | 1 1 | 10 | | -0.682778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038811 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198779
|
||
|
||
|
||
Printed all double excitations greater than 0.022062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8020 % / 95.2579 %
|
||
|
||
||T1||/||T2|| : 0.2025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.154578 |
|
||
| 8 1 | 1 3 | 7 | | -0.118653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.652551 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.652551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
|
||
Printed all single excitations greater than 0.039699
|
||
|
||
|
||
Printed all double excitations greater than 0.196020
|
||
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= 0.922023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513872 13.983173
|
||
2 0.542748 14.768920
|
||
3 0.924528 25.157685
|
||
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= 0.924528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513869 13.983087
|
||
2 0.542745 14.768830
|
||
3 0.924470 25.156118
|
||
|
||
Converged root to diff. 0.000058 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.306622071634763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.5614 %
|
||
|
||
||T1||/||T2|| : 12.0015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.678946 |
|
||
| 7 2 | 1 1 | 10 | | 0.678946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003538 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005264 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004790 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003538 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004072 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005763 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005382 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007648 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003873 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004072 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007980 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005382 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003864 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007648 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003981 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005763 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005264 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003615 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004790 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003873 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004210 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004210 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003369 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010525 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003972 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005581 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003594 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003952 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003525 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003362 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005631 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005489 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004553 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004310 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003410 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003692 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003612 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009198 |
|
||
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.005048 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004442 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009113 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003669 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005424 |
|
||
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004393 |
|
||
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003854 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006105 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.005023 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009125 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003952 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003930 |
|
||
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003559 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003857 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005381 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010381 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003949 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003369 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005581 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003594 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010525 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003972 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003952 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009198 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003525 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003362 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005631 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005489 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004553 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004310 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003410 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003692 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003612 |
|
||
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.005048 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004393 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006105 |
|
||
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003559 |
|
||
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003854 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003930 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010381 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003949 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003857 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004442 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009113 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003669 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005424 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.005023 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009125 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003952 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005381 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004502 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006103 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003686 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.006785 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004743 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004904 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003588 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003899 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003417 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003354 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005287 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008380 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003495 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006075 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004855 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005848 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004089 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003402 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012326 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005621 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005675 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006857 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007321 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003434 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006285 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004403 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007238 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005287 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008380 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003495 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006075 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004855 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007980 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.006785 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003864 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004743 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003981 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004904 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003434 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004502 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006103 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003686 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012326 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006285 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003417 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005848 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004089 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007321 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003615 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003402 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005621 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005675 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006857 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004403 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007238 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003588 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003899 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.199309
|
||
|
||
|
||
Printed all double excitations greater than 0.003321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 1.0491 %
|
||
|
||
||T1||/||T2|| : 9.0421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.682801 |
|
||
| 7 2 | 1 1 | 10 | | -0.682801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.038482 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.038482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198788
|
||
|
||
|
||
Printed all double excitations greater than 0.021985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1561 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7984 % / 95.1990 %
|
||
|
||
||T1||/||T2|| : 0.2042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 29 | | 0.156184 |
|
||
| 8 1 | 1 3 | 7 | | -0.119134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.652213 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | -0.652213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9431
|
||
|
||
|
||
Printed all single excitations greater than 0.040013
|
||
|
||
|
||
Printed all double excitations greater than 0.195956
|
||
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= 0.542745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514507 14.000459
|
||
2 0.543842 14.798681
|
||
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= 0.543842
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514506 14.000428
|
||
2 0.543840 14.798634
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.687252605796601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1264 % / 0.5555 %
|
||
|
||
||T1||/||T2|| : 12.0687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.678922 |
|
||
| 7 2 | 1 1 | 10 | | 0.678922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003531 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005240 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004786 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003531 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004056 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005765 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005352 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007630 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003878 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004056 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007826 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005352 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003832 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007630 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003962 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005765 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005240 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003609 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004786 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003878 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004205 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004205 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003369 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010481 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003970 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005559 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003593 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003943 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003470 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003304 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005587 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005458 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004539 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004301 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003400 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003690 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003604 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009136 |
|
||
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004990 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004345 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009001 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003632 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005384 |
|
||
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004389 |
|
||
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003847 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006091 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004990 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009075 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003935 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003909 |
|
||
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003549 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003852 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005366 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010333 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003936 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003369 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005559 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003593 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010481 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003970 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003943 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009136 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003470 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003304 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005587 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005458 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004539 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004301 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003400 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003690 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003604 |
|
||
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004990 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004389 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006091 |
|
||
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003549 |
|
||
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003847 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003909 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010333 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003936 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003852 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004345 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009001 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003632 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005384 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004990 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009075 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003935 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005366 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004486 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006078 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003682 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.006637 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004748 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004902 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003555 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003867 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003412 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003347 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005152 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008221 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003476 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006030 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004831 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005799 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004071 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003399 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012135 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005528 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005648 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006828 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007263 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003406 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006283 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004347 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007166 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005152 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008221 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003476 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006030 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004831 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007826 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.006637 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003832 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004748 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003962 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004902 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003406 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004486 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006078 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003682 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012135 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006283 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003412 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005799 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004071 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007263 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003609 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003399 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005528 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005648 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006828 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004347 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007166 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003555 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003867 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1570 % / 1.0235 %
|
||
|
||
||T1||/||T2|| : 9.1492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.682873 |
|
||
| 7 2 | 1 1 | 10 | | -0.682873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 6 3 2 3 | 14 17 | (-) 3330 | -0.037423 |
|
||
| 7 2 1 1 | 6 3 2 3 | 14 17 | (-) 6245 | 0.037423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.021730
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514537 14.001260
|
||
|
||
Converged root to diff. -0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.716555576510402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1264 % / 0.5555 %
|
||
|
||
||T1||/||T2|| : 12.0687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 18 | | 0.678922 |
|
||
| 7 2 | 1 1 | 10 | | 0.678922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 13 2 3 1 | 41 11 | (-) 881 | -0.003531 |
|
||
| 5 3 1 2 | 4 7 1 1 | 4 16 | (-) 1264 | -0.005240 |
|
||
| 5 3 1 2 | 5 7 1 1 | 5 16 | (-) 1265 | 0.004786 |
|
||
| 6 3 2 2 | 6 2 1 1 | 48 11 | (-) 888 | -0.003531 |
|
||
| 6 3 2 2 | 4 6 1 1 | 46 15 | (+) 1222 | -0.004056 |
|
||
| 7 3 3 2 | 3 6 1 1 | 53 15 | (-) 1229 | -0.005765 |
|
||
| 1 3 5 2 | 1 6 1 1 | 59 15 | (-) 1235 | 0.005352 |
|
||
| 1 3 5 2 | 2 6 1 1 | 60 15 | (-) 1236 | -0.007630 |
|
||
| 1 3 5 2 | 11 6 2 1 | 82 15 | (-) 1258 | 0.003878 |
|
||
| 5 2 1 3 | 12 2 2 1 | 26 18 | (+) 1454 | -0.004056 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (+) 1460 | 0.007826 |
|
||
| 5 2 1 3 | 4 2 3 1 | 32 18 | (-) 1460 | 0.005352 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (+) 1461 | -0.003832 |
|
||
| 5 2 1 3 | 5 2 3 1 | 33 18 | (-) 1461 | -0.007630 |
|
||
| 5 2 1 3 | 6 2 3 1 | 34 18 | (+) 1462 | 0.003962 |
|
||
| 5 2 1 3 | 12 2 3 1 | 40 18 | (-) 1468 | -0.005765 |
|
||
| 1 2 5 3 | 3 2 1 1 | 61 18 | (-) 1489 | -0.005240 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (+) 1490 | 0.003609 |
|
||
| 1 2 5 3 | 4 2 1 1 | 62 18 | (-) 1490 | 0.004786 |
|
||
| 1 2 5 3 | 11 2 1 1 | 69 18 | (-) 1497 | 0.003878 |
|
||
| 7 8 3 5 | 4 2 1 1 | 54 25 | (-) 2070 | 0.004205 |
|
||
| 1 8 5 5 | 3 2 1 1 | 61 25 | (-) 2077 | 0.004205 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | (-) 2879 | 0.003369 |
|
||
| 6 3 1 1 | 6 2 1 2 | 6 9 | (-) 2882 | -0.010481 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 9 | (-) 2883 | 0.003970 |
|
||
| 6 3 1 1 | 3 2 2 2 | 11 9 | (-) 2887 | -0.005559 |
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 2891 | 0.003593 |
|
||
| 6 3 1 1 | 4 3 1 2 | 4 10 | (-) 2935 | 0.003943 |
|
||
| 6 3 1 1 | 7 3 2 3 | 15 17 | (-) 3331 | 0.003470 |
|
||
| 6 3 1 1 | 4 4 2 3 | 12 18 | (-) 3383 | -0.003304 |
|
||
| 5 3 2 1 | 6 2 1 2 | 30 9 | (-) 2906 | -0.005587 |
|
||
| 5 3 2 1 | 7 2 1 2 | 31 9 | (-) 2907 | 0.005458 |
|
||
| 8 3 3 1 | 1 2 1 3 | 39 16 | (-) 3300 | -0.004539 |
|
||
| 2 3 5 1 | 6 1 1 2 | 47 8 | (-) 2868 | 0.004301 |
|
||
| 2 3 5 1 | 7 1 1 2 | 48 8 | (-) 2869 | 0.003400 |
|
||
| 2 3 5 1 | 3 1 2 2 | 51 8 | (-) 2872 | -0.003690 |
|
||
| 2 3 5 1 | 7 1 2 2 | 55 8 | (-) 2876 | -0.003604 |
|
||
| 2 3 5 1 | 4 2 1 3 | 45 16 | (-) 3306 | -0.009136 |
|
||
| 2 3 5 1 | 1 2 2 3 | 49 16 | (-) 3310 | 0.004990 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (+) 3754 | 0.004345 |
|
||
| 2 4 5 2 | 5 3 2 1 | 53 24 | (-) 3754 | -0.009001 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (+) 3755 | 0.003632 |
|
||
| 2 4 5 2 | 6 3 2 1 | 54 24 | (-) 3755 | 0.005384 |
|
||
| 6 1 1 3 | 3 2 3 1 | 19 26 | (+) 3830 | 0.004389 |
|
||
| 6 1 1 3 | 7 3 3 1 | 23 27 | (-) 3889 | 0.003847 |
|
||
| 5 1 2 3 | 6 2 1 1 | 30 26 | (-) 3841 | -0.006091 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (+) 3860 | 0.004990 |
|
||
| 2 1 5 3 | 1 2 2 1 | 49 26 | (-) 3860 | -0.009075 |
|
||
| 2 1 5 3 | 2 2 2 1 | 50 26 | (-) 3861 | 0.003935 |
|
||
| 2 1 5 3 | 6 3 1 1 | 47 27 | (+) 3913 | -0.003909 |
|
||
| 6 7 1 5 | 6 1 1 1 | 6 38 | (-) 4477 | 0.003549 |
|
||
| 6 7 1 5 | 7 2 3 1 | 23 39 | (-) 4549 | -0.003852 |
|
||
| 6 7 1 5 | 3 4 1 2 | 3 49 | (-) 5079 | 0.005366 |
|
||
| 5 7 2 5 | 1 1 1 1 | 25 38 | (-) 4496 | 0.010333 |
|
||
| 5 7 2 5 | 2 1 1 1 | 26 38 | (-) 4497 | -0.003936 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 9 | (-) 5794 | 0.003369 |
|
||
| 7 2 1 1 | 8 2 1 2 | 8 9 | (-) 5799 | 0.005559 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 5803 | -0.003593 |
|
||
| 7 2 1 1 | 3 2 3 2 | 19 9 | (-) 5810 | -0.010481 |
|
||
| 7 2 1 1 | 4 2 3 2 | 20 9 | (-) 5811 | 0.003970 |
|
||
| 7 2 1 1 | 1 3 3 2 | 17 10 | (-) 5863 | 0.003943 |
|
||
| 7 2 1 1 | 3 3 1 3 | 3 17 | (-) 6234 | -0.009136 |
|
||
| 7 2 1 1 | 7 3 2 3 | 15 17 | (-) 6246 | 0.003470 |
|
||
| 7 2 1 1 | 4 4 2 3 | 12 18 | (-) 6298 | -0.003304 |
|
||
| 5 2 3 1 | 3 2 1 2 | 30 9 | (-) 5821 | -0.005587 |
|
||
| 5 2 3 1 | 4 2 1 2 | 31 9 | (-) 5822 | 0.005458 |
|
||
| 5 2 3 1 | 12 2 1 3 | 39 16 | (-) 6215 | -0.004539 |
|
||
| 3 2 5 1 | 6 1 1 2 | 47 8 | (-) 5783 | 0.004301 |
|
||
| 3 2 5 1 | 7 1 1 2 | 48 8 | (-) 5784 | 0.003400 |
|
||
| 3 2 5 1 | 3 1 2 2 | 51 8 | (-) 5787 | -0.003690 |
|
||
| 3 2 5 1 | 7 1 2 2 | 55 8 | (-) 5791 | -0.003604 |
|
||
| 3 2 5 1 | 5 2 1 3 | 46 16 | (-) 6222 | 0.004990 |
|
||
| 7 1 1 2 | 5 8 2 1 | 13 29 | (+) 6904 | 0.004389 |
|
||
| 7 1 1 2 | 5 8 3 1 | 21 29 | (-) 6912 | 0.006091 |
|
||
| 5 1 3 2 | 4 3 1 1 | 31 24 | (-) 6647 | -0.003549 |
|
||
| 5 1 3 2 | 3 9 1 1 | 30 30 | (-) 6976 | -0.003847 |
|
||
| 5 1 3 2 | 14 9 1 1 | 41 30 | (+) 6987 | 0.003909 |
|
||
| 3 1 5 2 | 5 3 2 1 | 53 24 | (-) 6669 | 0.010333 |
|
||
| 3 1 5 2 | 6 3 2 1 | 54 24 | (-) 6670 | -0.003936 |
|
||
| 3 1 5 2 | 3 4 2 1 | 51 25 | (-) 6722 | -0.003852 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (+) 6828 | 0.004345 |
|
||
| 3 1 5 2 | 6 6 1 1 | 47 27 | (-) 6828 | -0.009001 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (+) 6829 | 0.003632 |
|
||
| 3 1 5 2 | 7 6 1 1 | 48 27 | (-) 6829 | 0.005384 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (+) 6934 | 0.004990 |
|
||
| 3 1 5 2 | 2 8 1 1 | 43 29 | (-) 6934 | -0.009075 |
|
||
| 3 1 5 2 | 3 8 1 1 | 44 29 | (-) 6935 | 0.003935 |
|
||
| 7 6 1 5 | 3 4 1 2 | 3 49 | (-) 7994 | 0.005366 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (+) 9011 | 0.004486 |
|
||
| 8 1 1 1 | 1 12 1 2 | 1 25 | (-) 9011 | 0.006078 |
|
||
| 8 1 1 1 | 2 12 1 2 | 2 25 | (+) 9012 | 0.003682 |
|
||
| 8 1 1 1 | 1 13 1 2 | 1 26 | (-) 9042 | 0.006637 |
|
||
| 8 1 1 1 | 2 13 1 2 | 2 26 | (-) 9043 | 0.004748 |
|
||
| 8 1 1 1 | 1 13 2 2 | 4 26 | (-) 9045 | -0.004902 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (+) 9104 | -0.003555 |
|
||
| 8 1 1 1 | 1 2 1 3 | 1 28 | (-) 9104 | 0.003867 |
|
||
| 8 1 1 1 | 1 2 2 3 | 4 28 | (-) 9107 | -0.003412 |
|
||
| 8 1 1 1 | 2 5 3 3 | 8 31 | (-) 9204 | -0.003347 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (+) 9023 | -0.005152 |
|
||
| 7 1 2 1 | 4 12 1 2 | 13 25 | (-) 9023 | 0.008221 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (+) 9024 | 0.003476 |
|
||
| 7 1 2 1 | 5 12 1 2 | 14 25 | (-) 9024 | 0.006030 |
|
||
| 7 1 2 1 | 6 12 1 2 | 15 25 | (-) 9025 | 0.004831 |
|
||
| 7 1 2 1 | 1 3 1 3 | 10 29 | (-) 9144 | 0.005799 |
|
||
| 7 1 2 1 | 2 3 1 3 | 11 29 | (-) 9145 | 0.004071 |
|
||
| 7 1 2 1 | 5 3 1 3 | 14 29 | (-) 9148 | 0.003399 |
|
||
| 6 1 3 1 | 8 12 1 2 | 25 25 | (-) 9035 | 0.012135 |
|
||
| 6 1 3 1 | 5 13 1 2 | 22 26 | (-) 9063 | 0.005528 |
|
||
| 6 1 3 1 | 7 13 1 2 | 24 26 | (-) 9065 | 0.005648 |
|
||
| 6 1 3 1 | 8 13 1 2 | 25 26 | (-) 9066 | 0.006828 |
|
||
| 6 1 3 1 | 3 2 1 3 | 20 28 | (-) 9123 | 0.007263 |
|
||
| 4 1 5 1 | 3 11 2 2 | 31 24 | (+) 9010 | 0.003406 |
|
||
| 4 1 5 1 | 1 12 1 2 | 26 25 | (-) 9036 | 0.006283 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (+) 9103 | -0.004347 |
|
||
| 4 1 5 1 | 3 1 2 3 | 31 27 | (-) 9103 | 0.007166 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (+) 9671 | -0.005152 |
|
||
| 7 2 2 2 | 1 7 1 1 | 10 46 | (-) 9671 | 0.008221 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (+) 9672 | -0.003476 |
|
||
| 7 2 2 2 | 2 7 1 1 | 11 46 | (-) 9672 | -0.006030 |
|
||
| 7 2 2 2 | 3 7 1 1 | 12 46 | (-) 9673 | 0.004831 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (+) 9683 | -0.007826 |
|
||
| 6 2 3 2 | 5 7 1 1 | 22 46 | (-) 9683 | 0.006637 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (+) 9684 | 0.003832 |
|
||
| 6 2 3 2 | 6 7 1 1 | 23 46 | (-) 9684 | 0.004748 |
|
||
| 6 2 3 2 | 7 7 1 1 | 24 46 | (+) 9685 | -0.003962 |
|
||
| 6 2 3 2 | 8 7 1 1 | 25 46 | (-) 9686 | -0.004902 |
|
||
| 4 2 5 2 | 3 6 1 1 | 28 45 | (+) 9658 | 0.003406 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (+) 9659 | -0.004486 |
|
||
| 4 2 5 2 | 1 6 2 1 | 29 45 | (-) 9659 | -0.006078 |
|
||
| 4 2 5 2 | 2 6 2 1 | 30 45 | (+) 9660 | 0.003682 |
|
||
| 4 2 5 2 | 1 7 2 1 | 29 46 | (-) 9690 | 0.012135 |
|
||
| 4 2 5 2 | 2 7 2 1 | 30 46 | (-) 9691 | 0.006283 |
|
||
| 8 3 1 3 | 1 3 1 1 | 1 49 | (-) 9755 | -0.003412 |
|
||
| 8 3 1 3 | 1 4 3 1 | 7 50 | (-) 9792 | 0.005799 |
|
||
| 8 3 1 3 | 2 4 3 1 | 8 50 | (-) 9793 | 0.004071 |
|
||
| 7 3 2 3 | 1 3 1 1 | 10 49 | (-) 9764 | 0.007263 |
|
||
| 7 3 2 3 | 2 3 1 1 | 11 49 | (+) 9765 | -0.003609 |
|
||
| 7 3 2 3 | 2 4 1 1 | 11 50 | (-) 9796 | 0.003399 |
|
||
| 6 3 3 3 | 2 1 1 1 | 19 47 | (-) 9711 | 0.005528 |
|
||
| 6 3 3 3 | 4 1 1 1 | 21 47 | (-) 9713 | 0.005648 |
|
||
| 6 3 3 3 | 5 1 1 1 | 22 47 | (-) 9714 | -0.006828 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (+) 9751 | -0.004347 |
|
||
| 4 3 5 3 | 3 2 1 1 | 28 48 | (-) 9751 | 0.007166 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (+) 9752 | -0.003555 |
|
||
| 4 3 5 3 | 1 2 2 1 | 29 48 | (-) 9752 | 0.003867 |
|
||
| 4 3 5 3 | 1 5 2 1 | 29 51 | (-) 9845 | -0.003347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.199317
|
||
|
||
|
||
Printed all double excitations greater than 0.003303
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
Total MP2 energy: -109.2084485475
|
||
Total CC2 energy: -109.2112732149
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7089278 | 19.29091 | 155591.665 | 95.52 |
|
||
| ^1Ag | 2 | 0.7840468 | 21.33500 | 172078.372 | 96.95 |
|
||
| ^1Ag | 3 | 0.8162804 | 22.21212 | 179152.846 | 93.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6500287 | 17.68818 | 142664.813 | 98.94 |
|
||
| ^3Ag | 2 | 0.7318099 | 19.91356 | 160613.704 | 99.00 |
|
||
| ^3Ag | 3 | 0.8111877 | 22.07354 | 178035.122 | 97.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5782314 | 15.73448 | 126907.114 | 95.34 |
|
||
| ^1B3u | 2 | 0.7493038 | 20.38959 | 164453.178 | 95.91 |
|
||
| ^1B3u | 3 | 0.8038921 | 21.87502 | 176433.928 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4791082 | 13.03720 | 105152.091 | 98.97 |
|
||
| ^3B3u | 2 | 0.7289300 | 19.83520 | 159981.648 | 98.81 |
|
||
| ^3B3u | 3 | 0.7912326 | 21.53053 | 173655.479 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5782314 | 15.73448 | 126907.114 | 95.34 |
|
||
| ^1B2u | 2 | 0.7493038 | 20.38959 | 164453.178 | 95.91 |
|
||
| ^1B2u | 3 | 0.8038921 | 21.87502 | 176433.928 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4791082 | 13.03720 | 105152.091 | 98.97 |
|
||
| ^3B2u | 2 | 0.7289300 | 19.83520 | 159981.648 | 98.81 |
|
||
| ^3B2u | 3 | 0.7912326 | 21.53053 | 173655.479 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8612936 | 23.43699 | 189032.084 | 97.31 |
|
||
| ^1B1g | 2 | 0.8653145 | 23.54641 | 189914.579 | 97.45 |
|
||
| ^1B1g | 3 | 1.2184108 | 33.15464 | 267410.250 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8471295 | 23.05157 | 185923.442 | 99.26 |
|
||
| ^3B1g | 2 | 0.8664292 | 23.57674 | 190159.221 | 99.17 |
|
||
| ^3B1g | 3 | 1.2050058 | 32.78988 | 264468.196 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5733670 | 15.60211 | 125839.499 | 97.89 |
|
||
| ^1B1u | 2 | 0.6916387 | 18.82045 | 151797.138 | 96.87 |
|
||
| ^1B1u | 3 | 0.7293083 | 19.84549 | 160064.672 | 95.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4823182 | 13.12455 | 105856.619 | 99.53 |
|
||
| ^3B1u | 2 | 0.5225424 | 14.21910 | 114684.796 | 99.50 |
|
||
| ^3B1u | 3 | 0.6776667 | 18.44025 | 148730.638 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4750303 | 12.92623 | 104257.089 | 96.09 |
|
||
| ^1B2g | 2 | 0.8075230 | 21.97382 | 177230.819 | 95.65 |
|
||
| ^1B2g | 3 | 0.8605756 | 23.41745 | 188874.507 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4205053 | 11.44253 | 92290.247 | 99.05 |
|
||
| ^3B2g | 2 | 0.7959531 | 21.65898 | 174691.502 | 98.76 |
|
||
| ^3B2g | 3 | 0.8522509 | 23.19093 | 187047.458 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4750303 | 12.92623 | 104257.089 | 96.09 |
|
||
| ^1B3g | 2 | 0.8075230 | 21.97382 | 177230.819 | 95.65 |
|
||
| ^1B3g | 3 | 0.8605756 | 23.41745 | 188874.507 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4205053 | 11.44253 | 92290.247 | 99.05 |
|
||
| ^3B3g | 2 | 0.7959531 | 21.65898 | 174691.502 | 98.76 |
|
||
| ^3B3g | 3 | 0.8522509 | 23.19093 | 187047.458 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5585515 | 15.19896 | 122587.874 | 98.20 |
|
||
| ^1Au | 2 | 0.5733669 | 15.60211 | 125839.492 | 97.89 |
|
||
| ^1Au | 3 | 1.0939666 | 29.76835 | 240097.919 | 96.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5225429 | 14.21912 | 114684.920 | 99.50 |
|
||
| ^3Au | 2 | 0.5580406 | 15.18506 | 122475.763 | 99.34 |
|
||
| ^3Au | 3 | 1.0772408 | 29.31321 | 236427.032 | 98.88 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5023454179
|
||
2 ^1Ag -108.4272264543
|
||
3 ^1Ag -108.3949927773
|
||
1 ^3Ag -108.5612444912
|
||
2 ^3Ag -108.4794633266
|
||
3 ^3Ag -108.4000855055
|
||
1 ^1B3u -108.6330418501
|
||
2 ^1B3u -108.4619693963
|
||
3 ^1B3u -108.4073810804
|
||
1 ^3B3u -108.7321650306
|
||
2 ^3B3u -108.4823431852
|
||
3 ^3B3u -108.4200406261
|
||
1 ^1B2u -108.6330418501
|
||
2 ^1B2u -108.4619693963
|
||
3 ^1B2u -108.4073810804
|
||
1 ^3B2u -108.7321650306
|
||
2 ^3B2u -108.4823431852
|
||
3 ^3B2u -108.4200406261
|
||
1 ^1B1g -108.3499796601
|
||
2 ^1B1g -108.3459587177
|
||
3 ^1B1g -107.9928624526
|
||
1 ^3B1g -108.3641436739
|
||
2 ^3B1g -108.3448440463
|
||
3 ^3B1g -108.0062674375
|
||
1 ^1B1u -108.6379062645
|
||
2 ^1B1u -108.5196345563
|
||
3 ^1B1u -108.4819648990
|
||
1 ^3B1u -108.7289549656
|
||
2 ^3B1u -108.6887308299
|
||
3 ^3B1u -108.5336065611
|
||
1 ^1B2g -108.7362429587
|
||
2 ^1B2g -108.4037501785
|
||
3 ^1B2g -108.3506976306
|
||
1 ^3B2g -108.7907679059
|
||
2 ^3B2g -108.4153201576
|
||
3 ^3B2g -108.3590222787
|
||
1 ^1B3g -108.7362429587
|
||
2 ^1B3g -108.4037501785
|
||
3 ^1B3g -108.3506976306
|
||
1 ^3B3g -108.7907679059
|
||
2 ^3B3g -108.4153201576
|
||
3 ^3B3g -108.3590222787
|
||
1 ^1Au -108.6527217569
|
||
2 ^1Au -108.6379062981
|
||
3 ^1Au -108.1173065944
|
||
1 ^3Au -108.6887302657
|
||
2 ^3Au -108.6532325739
|
||
3 ^3Au -108.1340323830
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
Total RSTAR energy: -109.2112732149
|
||
Total CCSD energy: -109.2177054637
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7100436 | 19.32127 | 155836.548 | 94.54 |
|
||
| ^1Ag | 2 | 0.7775092 | 21.15710 | 170643.536 | 95.20 |
|
||
| ^1Ag | 3 | 0.8262331 | 22.48295 | 181337.197 | 93.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6491922 | 17.66542 | 142481.225 | 98.80 |
|
||
| ^3Ag | 2 | 0.7297904 | 19.85861 | 160170.480 | 98.74 |
|
||
| ^3Ag | 3 | 0.8181917 | 22.26413 | 179572.326 | 98.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5707833 | 15.53180 | 125272.445 | 92.47 |
|
||
| ^1B3u | 2 | 0.7479975 | 20.35405 | 164166.482 | 94.73 |
|
||
| ^1B3u | 3 | 0.7969477 | 21.68605 | 174909.806 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4757028 | 12.94453 | 104404.695 | 98.67 |
|
||
| ^3B3u | 2 | 0.7272687 | 19.78999 | 159617.033 | 98.61 |
|
||
| ^3B3u | 3 | 0.7829172 | 21.30426 | 171830.453 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5707833 | 15.53180 | 125272.445 | 92.47 |
|
||
| ^1B2u | 2 | 0.7479975 | 20.35405 | 164166.482 | 94.73 |
|
||
| ^1B2u | 3 | 0.7969477 | 21.68605 | 174909.806 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4757028 | 12.94453 | 104404.695 | 98.67 |
|
||
| ^3B2u | 2 | 0.7272687 | 19.78999 | 159617.033 | 98.61 |
|
||
| ^3B2u | 3 | 0.7829172 | 21.30426 | 171830.453 | 98.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8509728 | 23.15615 | 186766.939 | 95.90 |
|
||
| ^1B1g | 2 | 0.8547434 | 23.25875 | 187594.490 | 96.06 |
|
||
| ^1B1g | 3 | 1.0105466 | 27.49837 | 221789.340 | 3.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8376364 | 22.79325 | 183839.936 | 98.93 |
|
||
| ^3B1g | 2 | 0.8557077 | 23.28499 | 187806.132 | 98.79 |
|
||
| ^3B1g | 3 | 0.9889621 | 26.91103 | 217052.085 | 0.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5644194 | 15.35863 | 123875.749 | 96.64 |
|
||
| ^1B1u | 2 | 0.6871956 | 18.69954 | 150822.001 | 95.54 |
|
||
| ^1B1u | 3 | 0.7333961 | 19.95672 | 160961.832 | 94.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4731817 | 12.87593 | 103851.385 | 99.42 |
|
||
| ^3B1u | 2 | 0.5157590 | 14.03452 | 113196.020 | 99.39 |
|
||
| ^3B1u | 3 | 0.6754095 | 18.37883 | 148235.244 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4727255 | 12.86352 | 103751.260 | 94.71 |
|
||
| ^1B2g | 2 | 0.8055022 | 21.91883 | 176787.295 | 93.99 |
|
||
| ^1B2g | 3 | 0.8542765 | 23.24605 | 187492.024 | 95.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4185065 | 11.38814 | 91851.553 | 98.87 |
|
||
| ^3B2g | 2 | 0.7922836 | 21.55913 | 173886.140 | 98.40 |
|
||
| ^3B2g | 3 | 0.8457189 | 23.01318 | 185613.832 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4727255 | 12.86352 | 103751.260 | 94.71 |
|
||
| ^1B3g | 2 | 0.8055022 | 21.91883 | 176787.295 | 93.99 |
|
||
| ^1B3g | 3 | 0.8542765 | 23.24605 | 187492.024 | 95.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4185065 | 11.38814 | 91851.553 | 98.87 |
|
||
| ^3B3g | 2 | 0.7922836 | 21.55913 | 173886.140 | 98.40 |
|
||
| ^3B3g | 3 | 0.8457189 | 23.01318 | 185613.832 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5527387 | 15.04079 | 121312.128 | 97.63 |
|
||
| ^1Au | 2 | 0.5644194 | 15.35863 | 123875.749 | 96.64 |
|
||
| ^1Au | 3 | 1.0813950 | 29.42625 | 237338.757 | 93.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5157595 | 14.03453 | 113196.120 | 99.39 |
|
||
| ^3Au | 2 | 0.5479163 | 14.90956 | 120253.722 | 99.01 |
|
||
| ^3Au | 3 | 1.0220799 | 27.81221 | 224320.611 | 8.21 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5076619008
|
||
2 ^1Ag -108.4401962962
|
||
3 ^1Ag -108.3914723925
|
||
1 ^3Ag -108.5685132276
|
||
2 ^3Ag -108.4879150507
|
||
3 ^3Ag -108.3995137371
|
||
1 ^1B3u -108.6469222013
|
||
2 ^1B3u -108.4697079291
|
||
3 ^1B3u -108.4207577435
|
||
1 ^3B3u -108.7420026679
|
||
2 ^3B3u -108.4904367424
|
||
3 ^3B3u -108.4347883047
|
||
1 ^1B2u -108.6469222013
|
||
2 ^1B2u -108.4697079291
|
||
3 ^1B2u -108.4207577435
|
||
1 ^3B2u -108.7420026679
|
||
2 ^3B2u -108.4904367424
|
||
3 ^3B2u -108.4347883047
|
||
1 ^1B1g -108.3667326694
|
||
2 ^1B1g -108.3629620685
|
||
3 ^1B1g -108.2071588664
|
||
1 ^3B1g -108.3800690765
|
||
2 ^3B1g -108.3619977536
|
||
3 ^3B1g -108.2287433858
|
||
1 ^1B1u -108.6532860182
|
||
2 ^1B1u -108.5305098554
|
||
3 ^1B1u -108.4843093891
|
||
1 ^3B1u -108.7445237334
|
||
2 ^3B1u -108.7019464423
|
||
3 ^3B1u -108.5422959911
|
||
1 ^1B2g -108.7449799373
|
||
2 ^1B2g -108.4122032721
|
||
3 ^1B2g -108.3634289389
|
||
1 ^3B2g -108.7991989894
|
||
2 ^3B2g -108.4254219064
|
||
3 ^3B2g -108.3719866101
|
||
1 ^1B3g -108.7449799373
|
||
2 ^1B3g -108.4122032721
|
||
3 ^1B3g -108.3634289389
|
||
1 ^3B3g -108.7991989894
|
||
2 ^3B3g -108.4254219064
|
||
3 ^3B3g -108.3719866101
|
||
1 ^1Au -108.6649667310
|
||
2 ^1Au -108.6532860184
|
||
3 ^1Au -108.1363105064
|
||
1 ^3Au -108.7019459857
|
||
2 ^3Au -108.6697891866
|
||
3 ^3Au -108.1956255483
|
||
|
||
|
||
Total SCF energy: -108.8404704454
|
||
Total RSTAR energy: -109.2177054637
|
||
Total CC3 energy: -109.2310924161
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.7069253 | 19.23642 | 155152.175 | 92.97 |
|
||
| ^1Ag | 2 | 0.7747050 | 21.08080 | 170028.094 | 94.17 |
|
||
| ^1Ag | 3 | 0.8227390 | 22.38787 | 180570.337 | 90.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6467193 | 17.59813 | 141938.486 | 98.50 |
|
||
| ^3Ag | 2 | 0.7281903 | 19.81507 | 159819.304 | 98.43 |
|
||
| ^3Ag | 3 | 0.8142086 | 22.15574 | 178698.123 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5681085 | 15.45902 | 124685.404 | 90.09 |
|
||
| ^1B3u | 2 | 0.7455951 | 20.28867 | 163639.205 | 93.24 |
|
||
| ^1B3u | 3 | 0.7907207 | 21.51661 | 173543.140 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4753766 | 12.93565 | 104333.100 | 98.35 |
|
||
| ^3B3u | 2 | 0.7255553 | 19.74336 | 159240.978 | 98.24 |
|
||
| ^3B3u | 3 | 0.7777554 | 21.16380 | 170697.588 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5681085 | 15.45902 | 124685.404 | 90.09 |
|
||
| ^1B2u | 2 | 0.7455951 | 20.28867 | 163639.205 | 93.24 |
|
||
| ^1B2u | 3 | 0.7907207 | 21.51661 | 173543.140 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4753766 | 12.93565 | 104333.100 | 98.35 |
|
||
| ^3B2u | 2 | 0.7255553 | 19.74336 | 159240.978 | 98.24 |
|
||
| ^3B2u | 3 | 0.7777554 | 21.16380 | 170697.588 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8454692 | 23.00639 | 185559.048 | 94.97 |
|
||
| ^1B1g | 2 | 0.8491725 | 23.10716 | 186371.829 | 95.08 |
|
||
| ^1B1g | 3 | 0.9080496 | 24.70929 | 199293.855 | 1.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8326643 | 22.65795 | 182748.681 | 98.65 |
|
||
| ^3B1g | 2 | 0.8502826 | 23.13737 | 186615.448 | 98.46 |
|
||
| ^3B1g | 3 | 0.8836352 | 24.04494 | 193935.516 | 0.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5605087 | 15.25222 | 123017.436 | 96.06 |
|
||
| ^1B1u | 2 | 0.6814606 | 18.54349 | 149563.312 | 94.70 |
|
||
| ^1B1u | 3 | 0.7293151 | 19.84567 | 160066.172 | 92.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4729375 | 12.86928 | 103797.780 | 99.35 |
|
||
| ^3B1u | 2 | 0.5145494 | 14.00160 | 112930.531 | 99.32 |
|
||
| ^3B1u | 3 | 0.6728171 | 18.30829 | 147666.293 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4712708 | 12.82393 | 103431.989 | 93.49 |
|
||
| ^1B2g | 2 | 0.8041634 | 21.88240 | 176493.457 | 92.13 |
|
||
| ^1B2g | 3 | 0.8474745 | 23.06095 | 185999.152 | 94.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.4172542 | 11.35406 | 91576.709 | 98.64 |
|
||
| ^3B2g | 2 | 0.7912725 | 21.53162 | 173664.235 | 97.94 |
|
||
| ^3B2g | 3 | 0.8396778 | 22.84880 | 184287.975 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4712708 | 12.82393 | 103431.989 | 93.49 |
|
||
| ^1B3g | 2 | 0.8041634 | 21.88240 | 176493.457 | 92.13 |
|
||
| ^1B3g | 3 | 0.8474745 | 23.06095 | 185999.152 | 94.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.4172542 | 11.35406 | 91576.709 | 98.64 |
|
||
| ^3B3g | 2 | 0.7912725 | 21.53162 | 173664.235 | 97.94 |
|
||
| ^3B3g | 3 | 0.8396778 | 22.84880 | 184287.975 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5500323 | 14.96714 | 120718.133 | 97.41 |
|
||
| ^1Au | 2 | 0.5605092 | 15.25223 | 123017.543 | 96.06 |
|
||
| ^1Au | 3 | 1.0724171 | 29.18195 | 235368.346 | 90.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.5145368 | 14.00126 | 112927.782 | 99.32 |
|
||
| ^3Au | 2 | 0.5438398 | 14.79863 | 119359.041 | 98.82 |
|
||
| ^3Au | 3 | 0.9244703 | 25.15612 | 202897.786 | 4.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.5241670830
|
||
2 ^1Ag -108.4563874112
|
||
3 ^1Ag -108.4083534184
|
||
1 ^3Ag -108.5843730808
|
||
2 ^3Ag -108.5029020820
|
||
3 ^3Ag -108.4168838496
|
||
1 ^1B3u -108.6629839112
|
||
2 ^1B3u -108.4854973303
|
||
3 ^1B3u -108.4403716805
|
||
1 ^3B3u -108.7557158314
|
||
2 ^3B3u -108.5055371260
|
||
3 ^3B3u -108.4533369723
|
||
1 ^1B2u -108.6629839112
|
||
2 ^1B2u -108.4854973303
|
||
3 ^1B2u -108.4403716805
|
||
1 ^3B2u -108.7557158314
|
||
2 ^3B2u -108.5055371260
|
||
3 ^3B2u -108.4533369723
|
||
1 ^1B1g -108.3856231747
|
||
2 ^1B1g -108.3819198731
|
||
3 ^1B1g -108.3230427900
|
||
1 ^3B1g -108.3984281520
|
||
2 ^3B1g -108.3808098617
|
||
3 ^3B1g -108.3474571813
|
||
1 ^1B1u -108.6705837285
|
||
2 ^1B1u -108.5496318194
|
||
3 ^1B1u -108.5017772672
|
||
1 ^3B1u -108.7581549257
|
||
2 ^3B1u -108.7165430530
|
||
3 ^3B1u -108.5582752757
|
||
1 ^1B2g -108.7598215948
|
||
2 ^1B2g -108.4269290500
|
||
3 ^1B2g -108.3836179145
|
||
1 ^3B2g -108.8138382239
|
||
2 ^3B2g -108.4398199329
|
||
3 ^3B2g -108.3914146106
|
||
1 ^1B3g -108.7598215948
|
||
2 ^1B3g -108.4269290500
|
||
3 ^1B3g -108.3836179145
|
||
1 ^3B3g -108.8138382239
|
||
2 ^3B3g -108.4398199329
|
||
3 ^3B3g -108.3914146106
|
||
1 ^1Au -108.6810601246
|
||
2 ^1Au -108.6705832433
|
||
3 ^1Au -108.1586753149
|
||
1 ^3Au -108.7165555765
|
||
2 ^3Au -108.6872526058
|
||
3 ^3Au -108.3066220716
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 7727.195 2214.803
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:09:42 2019
|
||
Host name : nazare090.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 hours 8 minutes 48 seconds
|
||
Total wall time used in DALTON: 36 minutes 55 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:09:42 2019
|
||
Host name : nazare090.cluster
|