18296 lines
845 KiB
Plaintext
18296 lines
845 KiB
Plaintext
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|
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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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||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
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||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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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,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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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)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:06:48 2019
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Host name : nazare014.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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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
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||
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
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||
| 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
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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||
Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.800
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
||
|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.90000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
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* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
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||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
|
||
|
||
|
||
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: 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.352441 0.000000 1.000000 0.000000
|
||
IC 6.352441 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 79556.66 MHz ( 2.653724 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 27.222222222222 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N pz 11 - 12
|
||
5 N pz 17 - 18
|
||
6 N dxx 19 + 20
|
||
7 N dyy 25 + 26
|
||
8 N dzz 29 + 30
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
9 N px 7 + 8
|
||
10 N px 13 + 14
|
||
11 N dxz 23 - 24
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
12 N py 9 + 10
|
||
13 N py 15 + 16
|
||
14 N dyz 27 - 28
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
15 N dxy 21 + 22
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
16 N s 1 - 2
|
||
17 N s 3 - 4
|
||
18 N s 5 - 6
|
||
19 N pz 11 + 12
|
||
20 N pz 17 + 18
|
||
21 N dxx 19 - 20
|
||
22 N dyy 25 - 26
|
||
23 N dzz 29 - 30
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
24 N px 7 - 8
|
||
25 N px 13 - 14
|
||
26 N dxz 23 + 24
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
27 N py 9 - 10
|
||
28 N py 15 - 16
|
||
29 N dyz 27 + 28
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
30 N dxy 21 - 22
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 15467 ( 14.3% )
|
||
HERMIT - Megabytes written: 0.179
|
||
|
||
Total CPU time used in HERMIT: 0.06 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-15.739570 -1.408941 -0.438186
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.678470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.678470
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.712937 -0.799365 -0.178601
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.338930
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.338930
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:06:49 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 30 | 8 3 3 1 8 3 3 1
|
||
@ Number of basis functions 30 | 8 3 3 1 8 3 3 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.427117320 3.23D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.002294
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.865388717 5.50D-01 -4.38D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.983742
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.879953691 1.06D-01 -1.46D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990703
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.880793073 1.78D-02 -8.39D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990312
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.880818833 1.54D-03 -2.58D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990415
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.880819038 1.44D-04 -2.05D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990412
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.880819040 2.14D-05 -1.71D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990413
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.880819040 1.43D-06 -5.16D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.990413
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.880819040 2.32D-07 -2.27D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.880819039911 2.32D-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 -15.64452844 -1.57914930 -0.63691577 0.76357228 0.88710571
|
||
1.71569162 2.88087695 3.86495593
|
||
|
||
2 B3u -0.67958812 0.82265017 2.05606157
|
||
|
||
3 B2u -0.67958812 0.82265017 2.05606157
|
||
|
||
4 B1g 1.71569162
|
||
|
||
5 B1u -15.63515756 -0.72445033 0.62185007 1.31256831 1.81553008
|
||
2.40865720 3.83749571 4.41216342
|
||
|
||
6 B2g 0.25913574 1.09301025 3.16697195
|
||
|
||
7 B3g 0.25913574 1.09301025 3.16697195
|
||
|
||
8 Au 2.40865720
|
||
|
||
E(LUMO) : 0.25913574 au (symmetry 7)
|
||
- E(HOMO) : -0.63691577 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.89605150 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.007
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.880819039911
|
||
@ Nuclear repulsion: 27.222222222222
|
||
@ Electronic energy: -136.103041262133
|
||
|
||
@ Final gradient norm: 0.000000231800
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:06:49 2019
|
||
Host name : nazare014.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 0.7067 -0.0294 -0.0043 -0.2183 -0.3404 -0.0000 0.3863
|
||
2 N :s 0.0044 0.6488 0.1984 -0.8164 -1.4710 -0.0000 0.8215
|
||
3 N :s -0.0002 -0.2185 0.2472 0.6813 1.9735 0.0000 -1.0933
|
||
4 N :pz -0.0032 -0.3711 0.6664 0.5070 -0.5491 0.0000 -0.3770
|
||
5 N :pz 0.0019 0.1448 -0.1114 -1.2805 0.5520 -0.0000 0.8676
|
||
6 N :dxx -0.0012 -0.0080 0.0051 -0.0297 -0.1049 -0.3142 0.4257
|
||
7 N :dyy -0.0012 -0.0080 0.0051 -0.0297 -0.1049 0.3142 0.4257
|
||
8 N :dzz -0.0002 0.0211 -0.0192 -0.0587 -0.1436 0.0000 -0.3526
|
||
|
||
Orbital 8
|
||
1 N :s 0.5017
|
||
2 N :s 3.0097
|
||
3 N :s -0.9937
|
||
4 N :pz -0.1497
|
||
5 N :pz 0.2152
|
||
6 N :dxx -0.4174
|
||
7 N :dyy -0.4174
|
||
8 N :dzz -0.7726
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.6495 -0.8733 0.5216
|
||
2 N :px -0.0797 1.0194 -0.3422
|
||
3 N :dxz -0.0508 0.1002 0.6080
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.6495 -0.8733 0.5216
|
||
2 N :py -0.0797 1.0194 -0.3422
|
||
3 N :dyz -0.0508 0.1002 0.6080
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.6284
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0035 0.0139 0.4453 -0.5338 -0.0000 0.6380
|
||
2 N :s 0.0071 0.6054 -0.3315 1.4591 -2.3421 -0.0000 2.6047
|
||
3 N :s -0.0033 0.0699 -5.7971 -6.5041 9.4572 0.0000 1.6902
|
||
4 N :pz -0.0046 0.3559 -0.0477 0.8353 0.4237 -0.0000 -2.2374
|
||
5 N :pz 0.0024 -0.0293 3.3072 1.4906 -3.5072 -0.0000 -0.3959
|
||
6 N :dxx -0.0009 0.0034 0.0130 0.0353 -0.1956 -0.4127 -0.3571
|
||
7 N :dyy -0.0009 0.0034 0.0130 0.0353 -0.1956 0.4127 -0.3571
|
||
8 N :dzz 0.0003 -0.0076 -0.0483 0.2137 0.1788 0.0000 0.6418
|
||
|
||
Orbital 8
|
||
1 N :s -0.3710
|
||
2 N :s 0.2420
|
||
3 N :s 5.3946
|
||
4 N :pz 0.9365
|
||
5 N :pz -2.1013
|
||
6 N :dxx -0.6357
|
||
7 N :dyy -0.6357
|
||
8 N :dzz -0.7606
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :px 0.5957 1.0896 -0.7723
|
||
2 N :px 0.5618 -1.7647 -0.2054
|
||
3 N :dxz 0.0103 0.1399 1.2800
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :py 0.5957 1.0896 -0.7723
|
||
2 N :py 0.5618 -1.7647 -0.2054
|
||
3 N :dyz 0.0103 0.1399 1.2800
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 N :dxy 0.8255
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:06:49 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6445
|
||
Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6352
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.1528202373849581
|
||
Iter. 1: Coupled cluster CC2 energy : -109.1527741558617919
|
||
Iter. 2: Coupled cluster CC2 energy : -109.1550037421032613
|
||
Iter. 3: Coupled cluster CC2 energy : -109.1552151269006998
|
||
Iter. 4: Coupled cluster CC2 energy : -109.1552039832202894
|
||
Iter. 5: Coupled cluster CC2 energy : -109.1552042624705763
|
||
Iter. 6: Coupled cluster CC2 energy : -109.1552043407663888
|
||
Iter. 7: Coupled cluster CC2 energy : -109.1552043329931792
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.155204332993
|
||
Final 2-norm of the CC vector function: 2.07020654D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
|
||
Total MP2 energy: -109.1528202374
|
||
|
||
Total CC2 energy: -109.1552043330
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9519350813 25.9034712396
|
||
2 0.9889807804 26.9115359918
|
||
3 1.0859331717 29.5497447613
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.203269251714048
|
||
@@ 1 2 -108.166223552591703
|
||
@@ 1 3 -108.069271161300335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8714 %
|
||
|
||
Double Excitation Contribution : 4.1286 %
|
||
|
||
||T1||/||T2|| : 4.8189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.248891 |
|
||
| 5 5 | 1 1 | 15 | | 0.908308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041096 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.087679 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.087674 |
|
||
| 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.195828
|
||
|
||
Printed all double excitations greater than 0.040638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4907 %
|
||
|
||
Double Excitation Contribution : 4.5093 %
|
||
|
||
||T1||/||T2|| : 4.6018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.917794 |
|
||
| 5 5 | 1 1 | 15 | | 0.275851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046679 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.063827 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.063824 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091760 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195439
|
||
|
||
Printed all double excitations greater than 0.042470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7982 %
|
||
|
||
Double Excitation Contribution : 2.2018 %
|
||
|
||
||T1||/||T2|| : 6.6646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 11 | | -0.700476 |
|
||
| 3 3 | 1 1 | 13 | | 0.697960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.059846 |
|
||
| 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.059608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
Printed all double excitations greater than 0.029677
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8703571969 23.6836240841
|
||
2 0.9610547296 26.1516294939
|
||
3 1.0099578809 27.4823519323
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.284847136115332
|
||
@@ 1 2 -108.194149603396681
|
||
@@ 1 3 -108.145246452121796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 0.4513 %
|
||
|
||
||T1||/||T2|| : 12.6106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.452484 |
|
||
| 1 1 | 2 2 | 7 | | 0.301816 |
|
||
| 5 5 | 1 1 | 15 | | 0.821078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025630 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199374
|
||
|
||
|
||
Printed all double excitations greater than 0.015810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4208 % / 0.8574 %
|
||
|
||
||T1||/||T2|| : 8.7883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.836691 |
|
||
| 1 1 | 2 2 | 7 | | 0.349659 |
|
||
| 2 2 | 1 1 | 11 | | 0.200265 |
|
||
| 3 3 | 1 1 | 13 | | 0.200265 |
|
||
| 5 5 | 1 1 | 15 | | 0.276317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.031900 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.031900 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023716 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023717 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040225 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1037 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7088 % / 1.1875 %
|
||
|
||
||T1||/||T2|| : 7.1926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.283122 |
|
||
| 1 1 | 2 2 | 7 | | -0.624085 |
|
||
| 2 2 | 1 1 | 11 | | -0.387320 |
|
||
| 3 3 | 1 1 | 13 | | -0.387314 |
|
||
| 5 5 | 1 1 | 15 | | 0.450048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.036876 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.042425 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.036876 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.042423 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.036328 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.036328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198095
|
||
|
||
|
||
Printed all double excitations greater than 0.027541
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5784700217 15.7409700133
|
||
2 0.9948074021 27.0700864339
|
||
3 1.0825906126 29.4587891019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.576734311336182
|
||
@@ 2 2 -108.160396930876516
|
||
@@ 2 3 -108.072613720379366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0344 %
|
||
|
||
Double Excitation Contribution : 4.9656 %
|
||
|
||
||T1||/||T2|| : 4.3747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.966039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.044874 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.127628 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.100648 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1669 %
|
||
|
||
Double Excitation Contribution : 3.8331 %
|
||
|
||
||T1||/||T2|| : 5.0089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.976717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.040297 |
|
||
| 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.042720 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.053391 |
|
||
| 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.042328 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.079623 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.080479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196129
|
||
|
||
Printed all double excitations greater than 0.039156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0428 %
|
||
|
||
Double Excitation Contribution : 1.9572 %
|
||
|
||
||T1||/||T2|| : 7.0777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.979645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.038147 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.032480 |
|
||
| 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.031028 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.053234 |
|
||
| 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.036353 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.034561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.198033
|
||
|
||
Printed all double excitations greater than 0.027980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4710557665 12.8180794476
|
||
2 0.9690870726 26.3702006665
|
||
3 1.0451574232 28.4401802013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.684148566453800
|
||
@@ 2 2 -108.186117260352859
|
||
@@ 2 3 -108.110046909841316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2720 % / 0.7787 %
|
||
|
||
||T1||/||T2|| : 9.7042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.983723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.021365 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032783 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.032844 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.045439 |
|
||
| 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3433 % / 0.7855 %
|
||
|
||
||T1||/||T2|| : 9.3590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.973293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.030838 |
|
||
| 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.026717 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.023224 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.037806 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 0.3827 %
|
||
|
||
||T1||/||T2|| : 14.1330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | 0.966873 |
|
||
| 1 2 | 2 1 | 6 | | 0.207480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.018447 |
|
||
| 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.015318 |
|
||
| 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.015202 |
|
||
| 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.014145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.014116
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5784700217 15.7409700133
|
||
2 0.9948074021 27.0700864339
|
||
3 1.0825906126 29.4587891019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.576734311336196
|
||
@@ 3 2 -108.160396930876516
|
||
@@ 3 3 -108.072613720379366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0344 %
|
||
|
||
Double Excitation Contribution : 4.9656 %
|
||
|
||
||T1||/||T2|| : 4.3747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.966039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.044874 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.100648 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.127628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194971
|
||
|
||
Printed all double excitations greater than 0.044567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1669 %
|
||
|
||
Double Excitation Contribution : 3.8331 %
|
||
|
||
||T1||/||T2|| : 5.0089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.976717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.040297 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.053391 |
|
||
| 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.042720 |
|
||
| 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.042328 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.080479 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196129
|
||
|
||
Printed all double excitations greater than 0.039156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0428 %
|
||
|
||
Double Excitation Contribution : 1.9572 %
|
||
|
||
||T1||/||T2|| : 7.0777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.979645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.031028 |
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.038147 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.053234 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.032480 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.034561 |
|
||
| 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.036353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
Printed all single excitations greater than 0.198033
|
||
|
||
Printed all double excitations greater than 0.027980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4710557665 12.8180794476
|
||
2 0.9690870726 26.3702006665
|
||
3 1.0451574232 28.4401802013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.684148566453814
|
||
@@ 3 2 -108.186117260352859
|
||
@@ 3 3 -108.110046909841301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2720 % / 0.7787 %
|
||
|
||
||T1||/||T2|| : 9.7042
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.983723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.021365 |
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045439 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032783 |
|
||
| 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020520 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.032844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198946
|
||
|
||
|
||
Printed all double excitations greater than 0.020501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3433 % / 0.7855 %
|
||
|
||
||T1||/||T2|| : 9.3590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.973293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.030838 |
|
||
| 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.026717 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.023224 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.037977 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198868
|
||
|
||
|
||
Printed all double excitations greater than 0.021249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5018 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1154 % / 0.3827 %
|
||
|
||
||T1||/||T2|| : 14.1330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | 0.966873 |
|
||
| 1 3 | 2 1 | 7 | | 0.207480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.018447 |
|
||
| 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.015202 |
|
||
| 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.015318 |
|
||
| 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.014145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.014116
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.365
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0859326521 29.5497306234
|
||
2 1.0888665093 29.6295649389
|
||
3 1.7555597256 47.7712101965
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.069271680856801
|
||
@@ 4 2 -108.066337823657832
|
||
@@ 4 3 -107.399644607404454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5675 %
|
||
|
||
Double Excitation Contribution : 2.4325 %
|
||
|
||
||T1||/||T2|| : 6.3332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.698402 |
|
||
| 3 2 | 1 1 | 3 | | 0.698402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.036936 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.044575 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.036936 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.044575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.197552
|
||
|
||
Printed all double excitations greater than 0.031193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7747 %
|
||
|
||
Double Excitation Contribution : 2.2253 %
|
||
|
||
||T1||/||T2|| : 6.6285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.699164 |
|
||
| 3 2 | 1 1 | 3 | | 0.699164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.036991 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.039742 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.036991 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.039742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
Printed all single excitations greater than 0.197762
|
||
|
||
Printed all double excitations greater than 0.029835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 47.7712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7201 %
|
||
|
||
Double Excitation Contribution : 65.2799 %
|
||
|
||
||T1||/||T2|| : 0.7293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.588595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.800114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
Printed all single excitations greater than 0.117848
|
||
|
||
Printed all double excitations greater than 0.161592
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0621584678 28.9028021590
|
||
2 1.0894907308 29.6465508685
|
||
3 1.7921030053 48.7656034217
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.093045865200807
|
||
@@ 4 2 -108.065713602210892
|
||
@@ 4 3 -107.363101327667408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.9028 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1174 % / 0.4873 %
|
||
|
||
||T1||/||T2|| : 12.8201
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.704915 |
|
||
| 3 2 | 1 1 | 3 | | 0.704915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.015894 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.019684 |
|
||
| 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.015894 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.019684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199394
|
||
|
||
|
||
Printed all double excitations greater than 0.015553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1219 % / 0.5719 %
|
||
|
||
||T1||/||T2|| : 11.9642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.704621 |
|
||
| 3 2 | 1 1 | 3 | | -0.704621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022501 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.022501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.016659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 48.7656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5289126565 14.3924455084
|
||
2 0.7319756849 19.9180715936
|
||
3 0.8589125250 23.3721987197
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.626291676536638
|
||
@@ 5 2 -108.423228648115170
|
||
@@ 5 3 -108.296291808022460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2337 %
|
||
|
||
Double Excitation Contribution : 1.7663 %
|
||
|
||
||T1||/||T2|| : 7.4575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.695320 |
|
||
| 7 3 | 1 1 | 16 | | 0.695320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.030063 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.029376 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.029376 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.030063 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.036259 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.027365 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.036259 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.027365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
Printed all double excitations greater than 0.026581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8852 %
|
||
|
||
Double Excitation Contribution : 2.1148 %
|
||
|
||
||T1||/||T2|| : 6.8034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.677851 |
|
||
| 7 3 | 1 1 | 16 | | 0.677851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.029829 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.029829 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038659 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.030291 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038659 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.030291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.197874
|
||
|
||
Printed all double excitations greater than 0.029084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8782 %
|
||
|
||
Double Excitation Contribution : 4.1218 %
|
||
|
||
||T1||/||T2|| : 4.8230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.971727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.041740 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.051969 |
|
||
| 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.041061 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.043580 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.085706 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.085706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195835
|
||
|
||
Printed all double excitations greater than 0.040604
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4280915238 11.6489629317
|
||
2 0.4721694508 12.8483843384
|
||
3 0.8083437523 21.9961524183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.727112809172397
|
||
@@ 5 2 -108.683034882174510
|
||
@@ 5 3 -108.346860580664455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6180 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1197 % / 0.2622 %
|
||
|
||
||T1||/||T2|| : 16.1493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692969 |
|
||
| 7 3 | 1 1 | 16 | | 0.692969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003074 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003074 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003795 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004438 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003795 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004438 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004183 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004135 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.002726 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003619 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003377 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004504 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006604 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003199 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005412 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011466 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003807 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009661 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003514 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003342 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005709 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003407 |
|
||
| 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.002516 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004183 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003619 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003199 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005412 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009661 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009495 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004135 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011466 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003807 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.002726 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003377 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003602 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004504 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006604 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.009960 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003876 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003342 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003514 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002525 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004366 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004302 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004366 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005709 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003407 |
|
||
| 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002516 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004302 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004102 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003947 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002771 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004232 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002822 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005492 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005492 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009045 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002787 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009045 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004706 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002524 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003300 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002989 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005213 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003203 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003214 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002755 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002946 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003940 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002512 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004465 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008296 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003345 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004478 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006216 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003048 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008296 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002755 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002524 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003173 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007806 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003840 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004102 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003947 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002771 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004232 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009045 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002822 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005492 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009045 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002787 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004706 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.002524 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003300 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002989 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005492 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005213 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003214 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008296 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002755 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004478 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006216 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003048 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.002946 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003940 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003345 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002512 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004465 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008296 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003203 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002755 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007806 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002524 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003173 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003840 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003619 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003619 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003876 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009495 |
|
||
| 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002525 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.009960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199618
|
||
|
||
|
||
Printed all double excitations greater than 0.002472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1011 % / 0.3002 %
|
||
|
||
||T1||/||T2|| : 15.7534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.696144 |
|
||
| 7 3 | 1 1 | 16 | | -0.696144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003002 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003002 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003626 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004602 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003626 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004602 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004250 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.011273 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003807 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.002996 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003890 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003513 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003698 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004777 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006526 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003608 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005604 |
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002587 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003813 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003595 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011694 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004422 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005341 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003771 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004250 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003890 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003608 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005604 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009013 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005261 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.011273 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.003813 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.002925 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003807 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.002996 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003513 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003698 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004777 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006526 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.002737 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011694 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003661 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004422 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002587 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003595 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.002925 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004319 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004087 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004319 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005341 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003771 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004087 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004175 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004021 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002862 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004290 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002957 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005357 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009105 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002871 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.004801 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004899 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002643 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003435 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003037 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005297 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003187 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003230 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002589 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003457 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002679 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004300 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.003795 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002698 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004727 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003689 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007999 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004012 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003168 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004406 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007102 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003475 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002552 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.002802 |
|
||
| 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002570 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003186 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003826 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003781 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004175 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004021 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.002862 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004290 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.004801 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002957 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005357 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009105 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002871 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004899 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002643 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003435 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003037 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004012 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005297 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002793 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003457 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003230 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.003795 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.007999 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002802 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003826 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004406 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007102 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003475 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002552 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.002679 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004300 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003168 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.002698 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004727 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.003187 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002589 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003689 |
|
||
| 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.002570 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003186 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003781 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004422 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004869 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002871 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.002738 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003849 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004535 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004422 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004869 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002871 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.002738 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009013 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003661 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.005261 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003849 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004535 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.002737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199598
|
||
|
||
|
||
Printed all double excitations greater than 0.002534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3242 % / 0.7073 %
|
||
|
||
||T1||/||T2|| : 9.7950
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.959400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036717 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036717 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.024036 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.024036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.198966
|
||
|
||
|
||
Printed all double excitations greater than 0.020313
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4448732997 12.1056182818
|
||
2 0.9791887048 26.6450800597
|
||
3 1.0761565264 29.2837087100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.710331033333190
|
||
@@ 6 2 -108.176015628217826
|
||
@@ 6 3 -108.079047806590580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2830 %
|
||
|
||
Double Excitation Contribution : 3.7170 %
|
||
|
||
||T1||/||T2|| : 5.0895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.971602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.049430 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.105875 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.083339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196248
|
||
|
||
Printed all double excitations greater than 0.038559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0461 %
|
||
|
||
Double Excitation Contribution : 2.9539 %
|
||
|
||
||T1||/||T2|| : 5.7318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.981874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.042482 |
|
||
| 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.037771 |
|
||
| 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.038406 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.048334 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.048341 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.045135 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.061523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197024
|
||
|
||
Printed all double excitations greater than 0.034374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6434 %
|
||
|
||
Double Excitation Contribution : 4.3566 %
|
||
|
||
||T1||/||T2|| : 4.6855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.969514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | 0.050550 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.087955 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087847 |
|
||
| 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.047290 |
|
||
| 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.046659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195595
|
||
|
||
Printed all double excitations greater than 0.041745
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3863824719 10.5140018962
|
||
2 0.9558618274 26.0103234357
|
||
3 1.0582978618 28.7977497268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.768821861044074
|
||
@@ 6 2 -108.199342505641667
|
||
@@ 6 3 -108.096906471163095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2615 % / 0.6392 %
|
||
|
||
||T1||/||T2|| : 10.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.984496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028768 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.040180 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 0.6042 %
|
||
|
||
||T1||/||T2|| : 10.9520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.975063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.023394 |
|
||
| 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024938 |
|
||
| 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.021801 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.020050 |
|
||
| 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3319 % / 0.8495 %
|
||
|
||
||T1||/||T2|| : 9.1457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.959993 |
|
||
| 6 1 | 2 2 | 5 | | -0.209813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.027967 |
|
||
| 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039821 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.031767 |
|
||
| 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.038701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021739
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4448732997 12.1056182818
|
||
2 0.9791887048 26.6450800597
|
||
3 1.0761565264 29.2837087100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.710331033333190
|
||
@@ 7 2 -108.176015628217826
|
||
@@ 7 3 -108.079047806590580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2830 %
|
||
|
||
Double Excitation Contribution : 3.7170 %
|
||
|
||
||T1||/||T2|| : 5.0895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.971602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.049430 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.083339 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.105875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196248
|
||
|
||
Printed all double excitations greater than 0.038559
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0461 %
|
||
|
||
Double Excitation Contribution : 2.9539 %
|
||
|
||
||T1||/||T2|| : 5.7318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.981874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.037771 |
|
||
| 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.038406 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.042482 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.048334 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.045135 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.048341 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.061523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.197024
|
||
|
||
Printed all double excitations greater than 0.034374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6434 %
|
||
|
||
Double Excitation Contribution : 4.3566 %
|
||
|
||
||T1||/||T2|| : 4.6855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.969514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087847 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.087955 |
|
||
| 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | 0.050550 |
|
||
| 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.047290 |
|
||
| 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.046659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195595
|
||
|
||
Printed all double excitations greater than 0.041745
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3863824719 10.5140018962
|
||
2 0.9558618274 26.0103234357
|
||
3 1.0582978618 28.7977497268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.768821861044074
|
||
@@ 7 2 -108.199342505641667
|
||
@@ 7 3 -108.096906471163095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2615 % / 0.6392 %
|
||
|
||
||T1||/||T2|| : 10.4891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.984496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028682 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.040180 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2226 % / 0.6042 %
|
||
|
||
||T1||/||T2|| : 10.9520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.975063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.023394 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021593 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.021801 |
|
||
| 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024938 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.020050 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3319 % / 0.8495 %
|
||
|
||
||T1||/||T2|| : 9.1457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.959993 |
|
||
| 7 1 | 2 2 | 5 | | -0.209813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.031767 |
|
||
| 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.038701 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.027967 |
|
||
| 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021739
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5119945819 13.9320812817
|
||
2 0.5289125401 14.3924423419
|
||
3 1.3238715283 36.0243768000
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.643209751087610
|
||
@@ 8 2 -108.626291792900929
|
||
@@ 8 3 -107.831332804736164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5952 %
|
||
|
||
Double Excitation Contribution : 1.4048 %
|
||
|
||
||T1||/||T2|| : 8.3777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695106 |
|
||
| 7 2 | 1 1 | 3 | | -0.695106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005909 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005909 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007144 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009230 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007144 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009230 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009799 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005542 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010935 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014761 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007516 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019220 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009138 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011102 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007979 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.010144 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008972 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008973 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011101 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007979 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009798 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005541 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007515 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019223 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010936 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014759 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009139 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.010144 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008154 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008662 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008153 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008661 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008499 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008220 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005936 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008864 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018959 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005012 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011558 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018959 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010243 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005492 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006252 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011559 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006984 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007456 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005574 |
|
||
| 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.004919 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007980 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007980 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006984 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007456 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.017012 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017012 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005575 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007803 |
|
||
| 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.004919 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008500 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008219 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005936 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008863 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005013 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011559 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011558 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018959 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018959 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010242 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005493 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006252 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006985 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007456 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005574 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007456 |
|
||
| 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.004919 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007980 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007980 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006985 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017012 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005575 |
|
||
| 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.004919 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.017012 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007803 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011658 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007972 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016627 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005542 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006125 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009139 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007605 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013277 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010978 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007583 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005163 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009798 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.014287 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011271 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010867 |
|
||
| 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.004899 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015669 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006810 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009798 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011658 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005541 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009138 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010867 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006808 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.014288 |
|
||
| 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.004899 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011270 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007972 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006124 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007606 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013277 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007583 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005163 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016627 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015670 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
Printed all double excitations greater than 0.004741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2336 %
|
||
|
||
Double Excitation Contribution : 1.7664 %
|
||
|
||
||T1||/||T2|| : 7.4574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695320 |
|
||
| 7 2 | 1 1 | 3 | | 0.695320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036267 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.027362 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036268 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.027362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
Printed all double excitations greater than 0.026581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4411 %
|
||
|
||
Double Excitation Contribution : 4.5589 %
|
||
|
||
||T1||/||T2|| : 4.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.685625 |
|
||
| 7 2 | 2 1 | 4 | | 0.685928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.052803 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.063545 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.063566 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052783 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.046866 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.054756 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.054737 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.046846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195388
|
||
|
||
Printed all double excitations greater than 0.042703
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4721705782 12.8484150155
|
||
2 0.5094118999 13.8618029305
|
||
3 1.3053137195 35.5193931350
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.683033754814673
|
||
@@ 8 2 -108.645792433048442
|
||
@@ 8 3 -107.849890613524806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1011 % / 0.3002 %
|
||
|
||
||T1||/||T2|| : 15.7544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696135 |
|
||
| 7 2 | 1 1 | 3 | | 0.696154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003002 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003001 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003626 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004602 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003626 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004602 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003893 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005002 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006814 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005742 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008271 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003764 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003684 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.005342 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003662 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004334 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003763 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003684 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003893 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009012 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005744 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005261 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008271 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005001 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006813 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.002735 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.005343 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004088 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004319 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004087 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004319 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004175 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004021 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002861 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004290 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009105 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002956 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004800 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002871 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004894 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.002641 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003435 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003036 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005357 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005298 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003187 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003230 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002802 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003828 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004012 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003458 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.002678 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004299 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003796 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.002698 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004727 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003850 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003168 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004404 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.007101 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003474 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002552 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007999 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002588 |
|
||
| 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.002569 |
|
||
| 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003187 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003781 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003688 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004176 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004022 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002861 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004290 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002956 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005356 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004801 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002871 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009105 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004897 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.002642 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003435 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003036 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005298 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | -0.002794 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003458 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003230 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003796 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002588 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003688 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004011 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004406 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.007103 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003474 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002552 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.002678 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004299 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003168 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.002698 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004727 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007999 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003188 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002802 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003828 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003850 |
|
||
| 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.002570 |
|
||
| 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003187 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003781 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003607 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005602 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003804 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008172 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004248 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002870 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002738 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.002995 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004535 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003512 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003697 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004776 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006525 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005340 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003771 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004422 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004870 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007514 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004106 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005107 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006107 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003352 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004248 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004421 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004869 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003609 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005604 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002869 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002738 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004535 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009011 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005108 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005260 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003352 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007515 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004106 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003807 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.002996 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003512 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003698 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004776 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006525 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003771 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.002737 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008172 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003662 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006107 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199598
|
||
|
||
|
||
Printed all double excitations greater than 0.002534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1261 % / 0.4233 %
|
||
|
||
||T1||/||T2|| : 13.4550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.698041 |
|
||
| 7 2 | 1 1 | 3 | | -0.698004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017816 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.199450
|
||
|
||
|
||
Printed all double excitations greater than 0.014823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.5194 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1880 % / 0.9457 %
|
||
|
||
||T1||/||T2|| : 9.3385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 7 | | 0.694202 |
|
||
| 7 2 | 2 1 | 4 | | 0.694177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.021498 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.026852 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.026851 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.021499 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.022385 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.022389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.021295
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1552043329931792
|
||
Iter. 1: Coupled cluster CCSD energy : -109.1569602623723654
|
||
Iter. 2: Coupled cluster CCSD energy : -109.1628297815061899
|
||
Iter. 3: Coupled cluster CCSD energy : -109.1630990649929913
|
||
Iter. 4: Coupled cluster CCSD energy : -109.1632834144715503
|
||
Iter. 5: Coupled cluster CCSD energy : -109.1633059549050841
|
||
Iter. 6: Coupled cluster CCSD energy : -109.1633070789524993
|
||
Iter. 7: Coupled cluster CCSD energy : -109.1633077297735497
|
||
Iter. 8: Coupled cluster CCSD energy : -109.1633077213486871
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.163307721349
|
||
Final 2-norm of the CC vector function: 2.29917258D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
|
||
Total RSTAR energy: -109.1552043330
|
||
|
||
Total CCSD energy: -109.1633077213
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9362225947 25.4759127310
|
||
2 0.9380407810 25.5253880968
|
||
3 0.9671527925 26.3175662262
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.227085126628992
|
||
@@ 1 2 -108.225266940335473
|
||
@@ 1 3 -108.196154928856487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.1752 %
|
||
|
||
Double Excitation Contribution : 19.8248 %
|
||
|
||
||T1||/||T2|| : 2.0110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.240603 |
|
||
| 5 5 | 1 1 | 15 | | 0.824253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.144897 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.144872 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.093335 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.093334 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.198268 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.198225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
Printed all single excitations greater than 0.179081
|
||
|
||
Printed all double excitations greater than 0.089050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7159 %
|
||
|
||
Double Excitation Contribution : 99.2841 %
|
||
|
||
||T1||/||T2|| : 0.0849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.073237 |
|
||
| 5 5 | 4 1 | 18 | | -0.041173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.336114 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.336082 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586004 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.585959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.016922
|
||
|
||
Printed all double excitations greater than 0.199283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.3824 %
|
||
|
||
Double Excitation Contribution : 45.6176 %
|
||
|
||
||T1||/||T2|| : 1.0918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.589341 |
|
||
| 2 2 | 1 1 | 11 | | 0.205954 |
|
||
| 3 3 | 1 1 | 13 | | 0.205955 |
|
||
| 5 5 | 1 1 | 15 | | -0.315631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.200673 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.200666 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.384952 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.384948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.147489
|
||
|
||
Printed all double excitations greater than 0.135082
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8658942453 23.5621809951
|
||
2 0.9591160486 26.0988752999
|
||
3 1.0122984782 27.5460428267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.297413476009922
|
||
@@ 1 2 -108.204191672766342
|
||
@@ 1 3 -108.151009243102024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1335 % / 0.9005 %
|
||
|
||
||T1||/||T2|| : 9.7835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.464394 |
|
||
| 1 1 | 2 2 | 7 | | 0.313171 |
|
||
| 5 5 | 1 1 | 15 | | 0.808437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029406 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029406 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031545 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3126 % / 1.1148 %
|
||
|
||
||T1||/||T2|| : 8.3101
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.802235 |
|
||
| 1 1 | 2 2 | 7 | | 0.420738 |
|
||
| 2 2 | 1 1 | 11 | | 0.219774 |
|
||
| 3 3 | 1 1 | 13 | | 0.219773 |
|
||
| 5 5 | 1 1 | 15 | | 0.242421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024798 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024798 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042380 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198567
|
||
|
||
|
||
Printed all double excitations greater than 0.023895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5254 % / 1.2366 %
|
||
|
||
||T1||/||T2|| : 7.4668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.336706 |
|
||
| 1 1 | 2 2 | 7 | | -0.375401 |
|
||
| 2 2 | 1 1 | 11 | | -0.521624 |
|
||
| 3 3 | 1 1 | 13 | | -0.521623 |
|
||
| 5 5 | 1 1 | 15 | | 0.420323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.027425 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035635 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.027425 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035635 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.029313 |
|
||
| 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.026861 |
|
||
| 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.026860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198230
|
||
|
||
|
||
Printed all double excitations greater than 0.026548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5650876958 15.3768184037
|
||
2 0.9849708372 26.8024198869
|
||
3 1.0391277486 28.2761044116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.598220025514422
|
||
@@ 2 2 -108.178336884139952
|
||
@@ 2 3 -108.124179972705591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3342 %
|
||
|
||
Double Excitation Contribution : 9.6658 %
|
||
|
||
||T1||/||T2|| : 3.0571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.941349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.209252 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.124172 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.084250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.190089
|
||
|
||
Printed all double excitations greater than 0.062180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5081 %
|
||
|
||
Double Excitation Contribution : 11.4919 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.935154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.069930 |
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182050 |
|
||
| 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.088935 |
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.073704 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.083347 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.136875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.188157
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1011 %
|
||
|
||
Double Excitation Contribution : 83.8989 %
|
||
|
||
||T1||/||T2|| : 0.4381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 5 | | -0.230274 |
|
||
| 2 1 | 1 2 | 3 | | 0.277418 |
|
||
| 6 5 | 1 1 | 11 | | 0.171291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.564240 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.184594 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.642158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.080252
|
||
|
||
Printed all double excitations greater than 0.183193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4662355892 12.6869157496
|
||
2 0.9452437265 25.7213902128
|
||
3 0.9715146550 26.4362585416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.697072132166525
|
||
@@ 2 2 -108.218063994885853
|
||
@@ 2 3 -108.191793066391455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 1.2699 %
|
||
|
||
||T1||/||T2|| : 8.1419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.981143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036281 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.032388 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.064448 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.030340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.4703 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5632 % / 28.9665 %
|
||
|
||
||T1||/||T2|| : 1.3770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.797234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.351357 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.224191 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.360214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.161827
|
||
|
||
|
||
Printed all double excitations greater than 0.117524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5692 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9709 % / 10.4599 %
|
||
|
||
||T1||/||T2|| : 2.5388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.906474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.174311 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.158398 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.240037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.186085
|
||
|
||
|
||
Printed all double excitations greater than 0.073296
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5650876958 15.3768184037
|
||
2 0.9849708372 26.8024198869
|
||
3 1.0391277486 28.2761044116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.598220025514422
|
||
@@ 3 2 -108.178336884139952
|
||
@@ 3 3 -108.124179972705591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3342 %
|
||
|
||
Double Excitation Contribution : 9.6658 %
|
||
|
||
||T1||/||T2|| : 3.0571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.941349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.124172 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.209252 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.084250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.190089
|
||
|
||
Printed all double excitations greater than 0.062180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.5081 %
|
||
|
||
Double Excitation Contribution : 11.4919 %
|
||
|
||
||T1||/||T2|| : 2.7752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.935154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.069930 |
|
||
| 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.088935 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.182050 |
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.083347 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.073704 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.136875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.188157
|
||
|
||
Printed all double excitations greater than 0.067799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.1011 %
|
||
|
||
Double Excitation Contribution : 83.8989 %
|
||
|
||
||T1||/||T2|| : 0.4381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 6 | | -0.230274 |
|
||
| 3 1 | 1 2 | 3 | | 0.277418 |
|
||
| 7 5 | 1 1 | 11 | | 0.171291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.564240 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.642158 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.184594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.080252
|
||
|
||
Printed all double excitations greater than 0.183193
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4662355892 12.6869157496
|
||
2 0.9452437265 25.7213902128
|
||
3 0.9715146550 26.4362585416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.697072132166525
|
||
@@ 3 2 -108.218063994885853
|
||
@@ 3 3 -108.191793066391455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2162 % / 1.2699 %
|
||
|
||
||T1||/||T2|| : 8.1419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.981143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.064448 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036281 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.032388 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.030340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.4703 %
|
||
|
||
Double Excitation Contribution (+/-): 5.5632 % / 28.9665 %
|
||
|
||
||T1||/||T2|| : 1.3770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.797234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.351357 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.224191 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.360214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.161827
|
||
|
||
|
||
Printed all double excitations greater than 0.117524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5692 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9709 % / 10.4599 %
|
||
|
||
||T1||/||T2|| : 2.5388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.906474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.174311 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.158398 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.240037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.186085
|
||
|
||
|
||
Printed all double excitations greater than 0.073296
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9380407485 25.5253872119
|
||
2 1.0608372530 28.8668500765
|
||
3 1.0678957539 29.0589216561
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.225266972853703
|
||
@@ 4 2 -108.102470468315744
|
||
@@ 4 3 -108.095411967428731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3739 %
|
||
|
||
Double Excitation Contribution : 99.6261 %
|
||
|
||
||T1||/||T2|| : 0.0613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.052925 |
|
||
| 8 5 | 1 1 | 7 | | 0.029751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.485812 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.012229
|
||
|
||
Printed all double excitations greater than 0.199626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9864 %
|
||
|
||
Double Excitation Contribution : 11.0136 %
|
||
|
||
||T1||/||T2|| : 2.8425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.666618 |
|
||
| 3 2 | 1 1 | 3 | | 0.666618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.101407 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.075892 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.128682 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.128682 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.101407 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.075892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.188665
|
||
|
||
Printed all double excitations greater than 0.066373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.0589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6144 %
|
||
|
||
Double Excitation Contribution : 7.3856 %
|
||
|
||
||T1||/||T2|| : 3.5412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.680297 |
|
||
| 3 2 | 1 1 | 3 | | 0.680297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.080969 |
|
||
| 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.060290 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.080969 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.080969 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.080969 |
|
||
| 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.060290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.192473
|
||
|
||
Printed all double excitations greater than 0.054353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9085402456 24.7226376930
|
||
2 1.0191269156 27.7318540592
|
||
3 1.0480894194 28.5199638785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.254767475756054
|
||
@@ 4 2 -108.144180805745577
|
||
@@ 4 3 -108.115218301918333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0014 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5835 % / 99.4151 %
|
||
|
||
||T1||/||T2|| : 0.0037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.002513 |
|
||
| 2 3 | 2 1 | 6 | | 0.000779 |
|
||
| 3 2 | 1 1 | 3 | | -0.002513 |
|
||
| 3 2 | 2 1 | 4 | | -0.000779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.478583 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.848368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.000744
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.7319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.5463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1143 % / 72.3394 %
|
||
|
||
||T1||/||T2|| : 0.6166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.370645 |
|
||
| 3 2 | 1 1 | 3 | | 0.370645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.373789 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.437587 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.437587 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.373789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.104969
|
||
|
||
|
||
Printed all double excitations greater than 0.170239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1363 % / 3.8228 %
|
||
|
||
||T1||/||T2|| : 4.9252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.692863 |
|
||
| 3 2 | 1 1 | 3 | | 0.692863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.105668 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.051115 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.051115 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.105668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.196001
|
||
|
||
|
||
Printed all double excitations greater than 0.039795
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5207698431 14.1708682865
|
||
2 0.7318072341 19.9134878156
|
||
3 0.8597059700 23.3937894574
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.642537878212210
|
||
@@ 5 2 -108.431500487215914
|
||
@@ 5 3 -108.303601751342569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8816 %
|
||
|
||
Double Excitation Contribution : 3.1184 %
|
||
|
||
||T1||/||T2|| : 5.5738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.690195 |
|
||
| 7 3 | 1 1 | 16 | | 0.690195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035464 |
|
||
| 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.036824 |
|
||
| 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.036824 |
|
||
| 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035464 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.066368 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.038965 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.066368 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.038965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196857
|
||
|
||
Printed all double excitations greater than 0.035318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9008 %
|
||
|
||
Double Excitation Contribution : 3.0992 %
|
||
|
||
||T1||/||T2|| : 5.5917
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.672130 |
|
||
| 7 3 | 1 1 | 16 | | 0.672130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061485 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.041017 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061485 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.196876
|
||
|
||
Printed all double excitations greater than 0.035209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5474 %
|
||
|
||
Double Excitation Contribution : 5.4526 %
|
||
|
||
||T1||/||T2|| : 4.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.960256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.053023 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070380 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.056582 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.085662 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.085662 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.048003 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.048003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
Printed all double excitations greater than 0.046701
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4187681517 11.3952610721
|
||
2 0.4665142266 12.6944978597
|
||
3 0.8049703460 21.9043573616
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.744539569600590
|
||
@@ 5 2 -108.696793494738301
|
||
@@ 5 3 -108.358337375384878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5132 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1236 % / 0.3632 %
|
||
|
||
||T1||/||T2|| : 14.2977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692320 |
|
||
| 7 3 | 1 1 | 16 | | 0.692320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003426 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003426 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004059 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004611 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004059 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003306 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003306 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004611 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004005 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003244 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003668 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003288 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003758 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005328 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008115 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.002952 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005733 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010639 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008215 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003163 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006655 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004401 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004005 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003668 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.002952 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005733 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008215 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010073 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010639 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003244 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003288 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003758 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008115 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.009994 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003809 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003163 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004790 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004996 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004790 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006655 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004401 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004996 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004450 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004539 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003220 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004918 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003165 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002945 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007493 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003093 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007493 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010863 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003258 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010863 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005686 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003601 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002945 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003242 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004075 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003048 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004239 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.002940 |
|
||
| 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002849 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005181 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003137 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003263 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003095 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003672 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004571 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006253 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010433 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003704 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003260 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010625 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003640 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004495 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010433 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003095 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002982 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007869 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005205 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004450 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004539 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003220 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004918 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010863 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003165 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002945 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002945 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.002940 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007493 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003093 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010863 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003258 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005686 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003601 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003242 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004075 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007493 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004239 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003048 |
|
||
| 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002849 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005181 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003263 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010433 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003095 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003260 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010625 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003640 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004495 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003672 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004571 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003704 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006253 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010433 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003137 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003095 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007869 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002982 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005205 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003668 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003668 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003809 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010073 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.009994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.199513
|
||
|
||
|
||
Printed all double excitations greater than 0.002791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4845 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0886 % / 0.4268 %
|
||
|
||
||T1||/||T2|| : 13.8923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695484 |
|
||
| 7 3 | 1 1 | 16 | | -0.695484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003552 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003552 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004009 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004665 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.004009 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003119 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003119 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004665 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004330 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013089 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004291 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003565 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003866 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003514 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003523 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005149 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008055 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003048 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006529 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010571 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003089 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013069 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004747 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006192 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004330 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003866 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003048 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006529 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006363 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003772 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013089 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010571 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003424 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004291 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003565 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003514 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003523 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005149 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008055 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003332 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013069 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003000 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004747 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003089 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003424 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004610 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004809 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004610 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006192 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004809 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004628 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003292 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004893 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003203 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002998 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007472 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003119 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011091 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003321 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005037 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005660 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003807 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003558 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004187 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003059 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004242 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003148 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005078 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002954 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003180 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002945 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004051 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003216 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004794 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004622 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006409 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003686 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010217 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004927 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003406 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003677 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011249 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003736 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004616 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003315 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004105 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005117 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004581 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004628 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003292 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004893 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005037 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003203 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.002998 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003148 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007472 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003119 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011091 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003321 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005660 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003807 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003558 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004187 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004242 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003059 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004927 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005078 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004051 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003180 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004622 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010217 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003315 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004105 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003677 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.011249 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003736 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004616 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003216 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004794 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003406 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006409 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.002954 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002945 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003686 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005117 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004601 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006526 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003244 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004441 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003638 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003849 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006693 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003414 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004601 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006526 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003244 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004441 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006363 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003638 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003000 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003772 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003849 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006693 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003332 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.002872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2332 % / 1.3617 %
|
||
|
||
||T1||/||T2|| : 7.8549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.952611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.037910 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.037910 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.040291 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.027211 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.040291 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.027211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025258
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4418749536 12.0240291350
|
||
2 0.9661124532 26.2892571533
|
||
3 1.0607227681 28.8637347820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.721432767754891
|
||
@@ 6 2 -108.197195268177509
|
||
@@ 6 3 -108.102584953285628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5675 %
|
||
|
||
Double Excitation Contribution : 5.4325 %
|
||
|
||
||T1||/||T2|| : 4.1722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.962937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.047714 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.144770 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.091408 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194492
|
||
|
||
Printed all double excitations greater than 0.046616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1639 %
|
||
|
||
Double Excitation Contribution : 5.8361 %
|
||
|
||
||T1||/||T2|| : 4.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.964426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.049413 |
|
||
| 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.050652 |
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.078160 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.055482 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051315 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.080489 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.070539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194076
|
||
|
||
Printed all double excitations greater than 0.048316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4133 %
|
||
|
||
Double Excitation Contribution : 24.5867 %
|
||
|
||
||T1||/||T2|| : 1.7514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.780705 |
|
||
| 6 1 | 1 1 | 1 | | 0.336971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.327838 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.247932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.173682
|
||
|
||
Printed all double excitations greater than 0.099170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3840891983 10.4515987459
|
||
2 0.9445319742 25.7020224489
|
||
3 1.0277243784 27.9658029227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.779218523045202
|
||
@@ 6 2 -108.218775747134771
|
||
@@ 6 3 -108.135583342944400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 0.9044 %
|
||
|
||
||T1||/||T2|| : 9.3874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.982913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029929 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051413 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028369 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 1.4031 %
|
||
|
||
||T1||/||T2|| : 7.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.975561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046945 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.028630 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.028484 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.026532 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.040330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198368
|
||
|
||
|
||
Printed all double excitations greater than 0.025494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.6954 %
|
||
|
||
Double Excitation Contribution (+/-): 5.6101 % / 34.6945 %
|
||
|
||
||T1||/||T2|| : 1.2170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.690332 |
|
||
| 6 1 | 1 1 | 1 | | -0.302577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.350060 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.225873 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.426735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.154526
|
||
|
||
|
||
Printed all double excitations greater than 0.126972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4418749536 12.0240291350
|
||
2 0.9661124532 26.2892571533
|
||
3 1.0607227681 28.8637347820
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.721432767754891
|
||
@@ 7 2 -108.197195268177509
|
||
@@ 7 3 -108.102584953285643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5675 %
|
||
|
||
Double Excitation Contribution : 5.4325 %
|
||
|
||
||T1||/||T2|| : 4.1722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.962937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.047714 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.091408 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.144770 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.194492
|
||
|
||
Printed all double excitations greater than 0.046616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1639 %
|
||
|
||
Double Excitation Contribution : 5.8361 %
|
||
|
||
||T1||/||T2|| : 4.0168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.964426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.049413 |
|
||
| 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.050652 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.078160 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.055482 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051315 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.080489 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.070539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.194076
|
||
|
||
Printed all double excitations greater than 0.048316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.4133 %
|
||
|
||
Double Excitation Contribution : 24.5867 %
|
||
|
||
||T1||/||T2|| : 1.7514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.780705 |
|
||
| 7 1 | 1 1 | 1 | | 0.336971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.327838 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.247932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9445
|
||
|
||
Printed all single excitations greater than 0.173682
|
||
|
||
Printed all double excitations greater than 0.099170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3840891983 10.4515987459
|
||
2 0.9445319742 25.7020224489
|
||
3 1.0277243784 27.9658029227
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.779218523045202
|
||
@@ 7 2 -108.218775747134785
|
||
@@ 7 3 -108.135583342944400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 0.9044 %
|
||
|
||
||T1||/||T2|| : 9.3874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.982913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028369 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051413 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029929 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2218 % / 1.4031 %
|
||
|
||
||T1||/||T2|| : 7.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.975561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046945 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.028630 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.028484 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.026532 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.040330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198368
|
||
|
||
|
||
Printed all double excitations greater than 0.025494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.6954 %
|
||
|
||
Double Excitation Contribution (+/-): 5.6101 % / 34.6945 %
|
||
|
||
||T1||/||T2|| : 1.2170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.690332 |
|
||
| 7 1 | 1 1 | 1 | | -0.302577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.225873 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.350060 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.426735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.154526
|
||
|
||
|
||
Printed all double excitations greater than 0.126972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5081846690 13.8284082789
|
||
2 0.5207695587 14.1708605477
|
||
3 1.1430990047 31.1053062069
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.655123052308099
|
||
@@ 8 2 -108.642538162607948
|
||
@@ 8 3 -108.020208716650373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0590 %
|
||
|
||
Double Excitation Contribution : 1.9410 %
|
||
|
||
||T1||/||T2|| : 7.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.692986 |
|
||
| 7 2 | 1 1 | 3 | | -0.692987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006527 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006527 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006003 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006003 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007695 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008991 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007695 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008991 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012625 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008939 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013742 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014218 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.008138 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020604 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013504 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014127 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007695 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012109 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008960 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008960 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014127 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007695 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012625 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008939 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.008138 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020604 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013742 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014218 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013504 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012109 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009207 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008898 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009207 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008898 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009073 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009458 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006696 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009466 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021592 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014911 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021592 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010959 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007738 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008316 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014911 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.006706 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005709 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005970 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005862 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008288 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009196 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006225 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009868 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009868 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008288 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009196 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021025 |
|
||
| 2 1 5 3 | 2 2 1 1 | 15 7 | 266 | 0.005628 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021025 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006225 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010855 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009073 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009458 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006696 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009466 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014911 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014911 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021592 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021592 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010959 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007738 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008316 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005709 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.006706 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005970 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005862 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008288 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009196 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006225 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009196 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009868 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009868 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008288 |
|
||
| 5 1 3 2 | 6 4 1 1 | 13 8 | 474 | -0.005628 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021025 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006225 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021025 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010855 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.013734 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009234 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.019740 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008939 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007071 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013504 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006963 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015860 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012383 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008941 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005727 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012625 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010286 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017691 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017721 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011305 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012625 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.013734 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008939 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013504 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011305 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010286 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017691 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009234 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007071 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006963 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015860 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008941 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005727 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.019740 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017721 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.198049
|
||
|
||
Printed all double excitations greater than 0.005573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8815 %
|
||
|
||
Double Excitation Contribution : 3.1185 %
|
||
|
||
||T1||/||T2|| : 5.5737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.690197 |
|
||
| 7 2 | 1 1 | 3 | | 0.690194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066377 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.038965 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066376 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.038964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196857
|
||
|
||
Printed all double excitations greater than 0.035319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.1053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0296 %
|
||
|
||
Double Excitation Contribution : 99.9704 %
|
||
|
||
||T1||/||T2|| : 0.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.007433 |
|
||
| 6 3 | 2 1 | 7 | | -0.009632 |
|
||
| 7 2 | 1 1 | 3 | | -0.007433 |
|
||
| 7 2 | 2 1 | 4 | | 0.009632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681746 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.003442
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4665144786 12.6945047174
|
||
2 0.4996616293 13.5964845687
|
||
3 0.9635485314 26.2194892930
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.696793242724027
|
||
@@ 8 2 -108.663646092090090
|
||
@@ 8 3 -108.199759189942867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0886 % / 0.4268 %
|
||
|
||
||T1||/||T2|| : 13.8928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695481 |
|
||
| 7 2 | 1 1 | 3 | | 0.695481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003552 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003552 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003120 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003120 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004009 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004666 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004009 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004666 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003865 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004502 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006386 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007119 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008251 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003685 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003517 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006731 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004320 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003000 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004320 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003685 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003517 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003865 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006366 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007119 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003772 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008251 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004502 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006386 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003330 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006731 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004810 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004610 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004809 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004610 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004581 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004627 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003291 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004893 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011092 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003203 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.002999 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003147 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003119 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005037 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003321 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005657 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003806 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003558 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007472 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004238 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003059 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005079 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002954 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003180 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003315 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004105 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004929 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004051 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003216 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004794 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004623 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006409 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003849 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003406 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003680 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011245 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003735 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004615 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010218 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002945 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005116 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003685 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004581 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004627 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003291 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004893 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003203 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003119 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007472 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005037 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003321 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011092 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005657 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003806 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.002999 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003558 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003059 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004238 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003146 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005079 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004051 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003180 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004623 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002945 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003685 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004928 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003680 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011245 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003735 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004615 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003216 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004793 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003406 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006409 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010218 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002954 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003315 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004105 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003849 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005116 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003048 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.006522 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004280 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009751 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004330 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003245 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004442 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003563 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006693 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003514 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003526 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005148 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008056 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006196 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004719 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004601 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006527 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007088 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006275 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.005970 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005269 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004330 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004601 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006527 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003048 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.006521 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003245 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004442 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006693 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006366 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003772 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005269 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007088 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006275 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004281 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003563 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003514 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003526 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005148 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008057 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004719 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003330 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009751 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003000 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.005970 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.199484
|
||
|
||
|
||
Printed all double excitations greater than 0.002872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0964 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1121 % / 0.7915 %
|
||
|
||
||T1||/||T2|| : 10.4720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696395 |
|
||
| 7 2 | 1 1 | 3 | | -0.696395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033727 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.019778 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033727 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.019778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3991 % / 98.0241 %
|
||
|
||
||T1||/||T2|| : 0.1266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.081642 |
|
||
| 8 1 | 1 2 | 2 | | 0.095253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.686294 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.686301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.025114
|
||
|
||
|
||
Printed all double excitations greater than 0.198417
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 20
|
||
Number of t2 amplitudes : 981
|
||
Total number of amplitudes in ccsd : 1001
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.1633077213486871
|
||
Iter. 1: Coupled cluster CC3 energy : -109.1719300163736932
|
||
Iter. 2: Coupled cluster CC3 energy : -109.1716834714180919
|
||
Iter. 3: Coupled cluster CC3 energy : -109.1719190988894042
|
||
Iter. 4: Coupled cluster CC3 energy : -109.1719263133283704
|
||
Iter. 5: Coupled cluster CC3 energy : -109.1719270854294166
|
||
Iter. 6: Coupled cluster CC3 energy : -109.1719277874891105
|
||
Iter. 7: Coupled cluster CC3 energy : -109.1719280061753494
|
||
Iter. 8: Coupled cluster CC3 energy : -109.1719280658578981
|
||
Iter. 9: Coupled cluster CC3 energy : -109.1719280708805258
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.171928070881
|
||
Final 2-norm of the CC vector function: 1.10051673D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
|
||
Total RSTAR energy: -109.1633077213
|
||
|
||
Total CC3 energy: -109.1719280709
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1001
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.967153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8531938737 23.2165863032
|
||
2 0.8801028957 23.9488180396
|
||
3 0.9340711284 25.4173683554
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.318734197167061
|
||
@@ 1 2 -108.291825175164860
|
||
@@ 1 3 -108.237856942441354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5232 %
|
||
|
||
Double Excitation Contribution : 99.4768 %
|
||
|
||
||T1||/||T2|| : 0.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.063606 |
|
||
| 5 5 | 4 1 | 18 | | -0.033799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.304613 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.304613 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603884 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.014466
|
||
|
||
Printed all double excitations greater than 0.199476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0796 %
|
||
|
||
Double Excitation Contribution : 90.9204 %
|
||
|
||
||T1||/||T2|| : 0.3160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.071490 |
|
||
| 5 5 | 1 1 | 15 | | 0.287014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296189 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296189 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.570374 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.570375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.060265
|
||
|
||
Printed all double excitations greater than 0.190704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 50.7848 %
|
||
|
||
Double Excitation Contribution : 49.2152 %
|
||
|
||
||T1||/||T2|| : 1.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.260608 |
|
||
| 2 2 | 1 1 | 11 | | -0.194773 |
|
||
| 3 3 | 1 1 | 13 | | -0.194773 |
|
||
| 5 5 | 1 1 | 15 | | 0.599321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.244083 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.244083 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.496475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9320
|
||
|
||
Printed all single excitations greater than 0.142527
|
||
|
||
Printed all double excitations greater than 0.140307
|
||
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= 0.934071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.854067 23.240355
|
||
2 0.880878 23.969898
|
||
3 0.934516 25.429481
|
||
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= 0.934516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.854056 23.240050
|
||
2 0.880868 23.969639
|
||
3 0.934512 25.429370
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.237415894030818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5247 %
|
||
|
||
Double Excitation Contribution : 99.4753 %
|
||
|
||
||T1||/||T2|| : 0.0726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.063671 |
|
||
| 5 5 | 4 1 | 18 | | -0.033895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.305229 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.305229 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603546 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.014488
|
||
|
||
Printed all double excitations greater than 0.199475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.3057 %
|
||
|
||
Double Excitation Contribution : 90.6943 %
|
||
|
||
||T1||/||T2|| : 0.3203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.071805 |
|
||
| 5 5 | 1 1 | 15 | | 0.290705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296515 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296515 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.569191 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.569191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.061010
|
||
|
||
Printed all double excitations greater than 0.190467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.9529 %
|
||
|
||
Double Excitation Contribution : 48.0471 %
|
||
|
||
||T1||/||T2|| : 1.0399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.264984 |
|
||
| 2 2 | 1 1 | 11 | | -0.196328 |
|
||
| 3 3 | 1 1 | 13 | | -0.196328 |
|
||
| 5 5 | 1 1 | 15 | | 0.606084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.240382 |
|
||
| 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.240382 |
|
||
| 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.488477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9321
|
||
|
||
Printed all single excitations greater than 0.144157
|
||
|
||
Printed all double excitations greater than 0.138632
|
||
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= 0.880868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855431 23.277449
|
||
2 0.882086 24.002774
|
||
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= 0.882086
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.855401 23.276644
|
||
2 0.882061 24.002111
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.289866678976438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5273 %
|
||
|
||
Double Excitation Contribution : 99.4727 %
|
||
|
||
||T1||/||T2|| : 0.0728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.063786 |
|
||
| 5 5 | 4 1 | 18 | | -0.034045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.306176 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.306176 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603029 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.014524
|
||
|
||
Printed all double excitations greater than 0.199472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6743 %
|
||
|
||
Double Excitation Contribution : 90.3257 %
|
||
|
||
||T1||/||T2|| : 0.3273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 7 | | -0.072165 |
|
||
| 5 5 | 1 1 | 15 | | 0.296650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296967 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296967 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.567287 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.567287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.062207
|
||
|
||
Printed all double excitations greater than 0.190080
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.855401
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856067 23.294777
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.856067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856051 23.294343
|
||
|
||
Converged root to diff. 0.000016 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.315876683213887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5287 %
|
||
|
||
Double Excitation Contribution : 99.4713 %
|
||
|
||
||T1||/||T2|| : 0.0729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 2 | 8 | | 0.063858 |
|
||
| 5 5 | 4 1 | 18 | | -0.034111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.306592 |
|
||
| 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.306592 |
|
||
| 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.602798 |
|
||
| 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.602798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.014543
|
||
|
||
Printed all double excitations greater than 0.199471
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1982
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8641458682 23.5146052323
|
||
2 0.9590329225 26.0966133247
|
||
3 1.0096042183 27.4727282846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.307782202708026
|
||
@@ 1 2 -108.212895148358783
|
||
@@ 1 3 -108.162323852565123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1486 % / 1.1039 %
|
||
|
||
||T1||/||T2|| : 8.8792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.466654 |
|
||
| 1 1 | 2 2 | 7 | | 0.313990 |
|
||
| 5 5 | 1 1 | 15 | | 0.805235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034105 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034105 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037465 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198744
|
||
|
||
|
||
Printed all double excitations greater than 0.022383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3856 % / 1.3335 %
|
||
|
||
||T1||/||T2|| : 7.5612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.795521 |
|
||
| 1 1 | 2 2 | 7 | | 0.427631 |
|
||
| 2 2 | 1 1 | 11 | | 0.224724 |
|
||
| 3 3 | 1 1 | 13 | | 0.224724 |
|
||
| 5 5 | 1 1 | 15 | | 0.236035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027913 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027913 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047287 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8978 % / 1.6706 %
|
||
|
||
||T1||/||T2|| : 6.1592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.339780 |
|
||
| 1 1 | 2 2 | 7 | | -0.347702 |
|
||
| 2 2 | 1 1 | 11 | | -0.526535 |
|
||
| 3 3 | 1 1 | 13 | | -0.526535 |
|
||
| 5 5 | 1 1 | 15 | | 0.420430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.034234 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.045493 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.034234 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.045493 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.054655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.197415
|
||
|
||
|
||
Printed all double excitations greater than 0.032052
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.009604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864146 23.514602
|
||
2 0.959028 26.096489
|
||
3 1.009598 27.472547
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.162330525323412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1486 % / 1.1039 %
|
||
|
||
||T1||/||T2|| : 8.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.466641 |
|
||
| 1 1 | 2 2 | 7 | | 0.313987 |
|
||
| 5 5 | 1 1 | 15 | | 0.805245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034106 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034106 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037465 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198744
|
||
|
||
|
||
Printed all double excitations greater than 0.022383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3855 % / 1.3336 %
|
||
|
||
||T1||/||T2|| : 7.5609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.795555 |
|
||
| 1 1 | 2 2 | 7 | | 0.427600 |
|
||
| 2 2 | 1 1 | 11 | | 0.224681 |
|
||
| 3 3 | 1 1 | 13 | | 0.224681 |
|
||
| 5 5 | 1 1 | 15 | | 0.236059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027913 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027913 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047290 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198273
|
||
|
||
|
||
Printed all double excitations greater than 0.026223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8978 % / 1.6704 %
|
||
|
||
||T1||/||T2|| : 6.1593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.339728 |
|
||
| 1 1 | 2 2 | 7 | | -0.347748 |
|
||
| 2 2 | 1 1 | 11 | | -0.526556 |
|
||
| 3 3 | 1 1 | 13 | | -0.526556 |
|
||
| 5 5 | 1 1 | 15 | | 0.420382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.034233 |
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.045490 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.034233 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.045490 |
|
||
| 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.054656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.197415
|
||
|
||
|
||
Printed all double excitations greater than 0.032051
|
||
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= 0.959028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864185 23.515669
|
||
2 0.959035 26.096656
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.212893564813939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7501 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1483 % / 1.1016 %
|
||
|
||
||T1||/||T2|| : 8.8886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.466592 |
|
||
| 1 1 | 2 2 | 7 | | 0.313909 |
|
||
| 5 5 | 1 1 | 15 | | 0.805324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034036 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034036 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037414 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.198746
|
||
|
||
|
||
Printed all double excitations greater than 0.022360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2865 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3842 % / 1.3292 %
|
||
|
||
||T1||/||T2|| : 7.5737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | 0.795650 |
|
||
| 1 1 | 2 2 | 7 | | 0.427515 |
|
||
| 2 2 | 1 1 | 11 | | 0.224626 |
|
||
| 3 3 | 1 1 | 13 | | 0.224626 |
|
||
| 5 5 | 1 1 | 15 | | 0.236138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027851 |
|
||
| 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027851 |
|
||
| 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047190 |
|
||
| 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198279
|
||
|
||
|
||
Printed all double excitations greater than 0.026180
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.864185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.864272 23.518031
|
||
|
||
Converged root to diff. -0.000087 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.307656301048667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1478 % / 1.0939 %
|
||
|
||
||T1||/||T2|| : 8.9182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 6 | | -0.466531 |
|
||
| 1 1 | 2 2 | 7 | | 0.313883 |
|
||
| 5 5 | 1 1 | 15 | | 0.805432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033853 |
|
||
| 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033853 |
|
||
| 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037183 |
|
||
| 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.198754
|
||
|
||
|
||
Printed all double excitations greater than 0.022287
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.039128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5614733207 15.2784662522
|
||
2 0.9372360117 25.5034892086
|
||
3 0.9881495976 26.8889183579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.610454750218736
|
||
@@ 2 2 -108.234692059223789
|
||
@@ 2 3 -108.183778473254932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8320 %
|
||
|
||
Double Excitation Contribution : 13.1680 %
|
||
|
||
||T1||/||T2|| : 2.5679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.922488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.252236 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.151210 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.186367
|
||
|
||
Printed all double excitations greater than 0.072576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.9302 %
|
||
|
||
Double Excitation Contribution : 86.0698 %
|
||
|
||
||T1||/||T2|| : 0.4023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.295239 |
|
||
| 6 5 | 1 1 | 11 | | 0.219641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.575654 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.651246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.074646
|
||
|
||
Printed all double excitations greater than 0.185548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7235 %
|
||
|
||
Double Excitation Contribution : 18.2765 %
|
||
|
||
||T1||/||T2|| : 2.1146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.897531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089688 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.097649 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.263642 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.217132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.180802
|
||
|
||
Printed all double excitations greater than 0.085502
|
||
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= 0.988150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561553 15.280641
|
||
2 0.938649 25.541926
|
||
3 0.988417 26.896194
|
||
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= 0.988417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561553 15.280633
|
||
2 0.938642 25.541739
|
||
3 0.988416 26.896171
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.183511952405667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9078 %
|
||
|
||
Double Excitation Contribution : 13.0922 %
|
||
|
||
||T1||/||T2|| : 2.5765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.922903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.251369 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.150648 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.186449
|
||
|
||
Printed all double excitations greater than 0.072366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3500 %
|
||
|
||
Double Excitation Contribution : 85.6500 %
|
||
|
||
||T1||/||T2|| : 0.4093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.303137 |
|
||
| 6 5 | 1 1 | 11 | | 0.218351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574967 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.648619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.075763
|
||
|
||
Printed all double excitations greater than 0.185095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.1071 %
|
||
|
||
Double Excitation Contribution : 17.8929 %
|
||
|
||
||T1||/||T2|| : 2.1421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.899548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089717 |
|
||
| 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.097596 |
|
||
| 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.255502 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.219949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.181226
|
||
|
||
Printed all double excitations greater than 0.084600
|
||
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= 0.938642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561630 15.282734
|
||
2 0.939967 25.577796
|
||
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= 0.939967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561629 15.282697
|
||
2 0.939935 25.576930
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.231993175005613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9770 %
|
||
|
||
Double Excitation Contribution : 13.0230 %
|
||
|
||
||T1||/||T2|| : 2.5843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.923283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.250577 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.150122 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.186523
|
||
|
||
Printed all double excitations greater than 0.072175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7775 %
|
||
|
||
Double Excitation Contribution : 85.2225 %
|
||
|
||
||T1||/||T2|| : 0.4164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.310919 |
|
||
| 6 5 | 1 1 | 11 | | 0.217107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574105 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.646042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.076883
|
||
|
||
Printed all double excitations greater than 0.184632
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.561629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562181 15.297733
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.562181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562181 15.297717
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.609747290713202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4270 %
|
||
|
||
Double Excitation Contribution : 12.5730 %
|
||
|
||
||T1||/||T2|| : 2.6370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.925745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.245342 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.146741 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.102629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.187005
|
||
|
||
Printed all double excitations greater than 0.070917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4658813006 12.6772750655
|
||
2 0.8645093154 23.5244951332
|
||
3 0.9341028827 25.4182324326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.706046770329635
|
||
@@ 2 2 -108.307418755525873
|
||
@@ 2 3 -108.237825188188992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2656 % / 1.6200 %
|
||
|
||
||T1||/||T2|| : 7.2133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.978940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041161 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038244 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077812 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198105
|
||
|
||
|
||
Printed all double excitations greater than 0.027464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0776 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1704 % / 73.7520 %
|
||
|
||
||T1||/||T2|| : 0.2544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.231412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564883 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.434479 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.591979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.049306
|
||
|
||
|
||
Printed all double excitations greater than 0.193827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3374 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8678 % / 61.7948 %
|
||
|
||
||T1||/||T2|| : 0.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.061412 |
|
||
| 6 5 | 1 1 | 11 | | 0.164511 |
|
||
| 6 5 | 2 1 | 12 | | 0.043125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.572227 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.553010 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.519695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.036537
|
||
|
||
|
||
Printed all double excitations greater than 0.196634
|
||
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= 0.934103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465903 12.677871
|
||
2 0.865520 23.551990
|
||
3 0.935306 25.450979
|
||
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= 0.935306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465905 12.677907
|
||
2 0.865490 23.551168
|
||
3 0.935268 25.449943
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.236659834660315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2649 % / 1.6150 %
|
||
|
||
||T1||/||T2|| : 7.2246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.978973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041085 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038165 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077629 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198111
|
||
|
||
|
||
Printed all double excitations greater than 0.027422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1991 %
|
||
|
||
Double Excitation Contribution (+/-): 20.0667 % / 73.7342 %
|
||
|
||
||T1||/||T2|| : 0.2571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.233970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564449 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.433326 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.049796
|
||
|
||
|
||
Printed all double excitations greater than 0.193702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3755 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8639 % / 61.7605 %
|
||
|
||
||T1||/||T2|| : 0.1869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | -0.065198 |
|
||
| 6 5 | 1 1 | 11 | | 0.164066 |
|
||
| 6 5 | 2 1 | 12 | | 0.043537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.572143 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.553384 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.518861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.036745
|
||
|
||
|
||
Printed all double excitations greater than 0.196596
|
||
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= 0.865490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465944 12.678992
|
||
2 0.867308 23.600648
|
||
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= 0.867308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465947 12.679051
|
||
2 0.867264 23.599461
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.304663810828544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2638 % / 1.6060 %
|
||
|
||
||T1||/||T2|| : 7.2445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.040959 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038039 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077313 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198121
|
||
|
||
|
||
Printed all double excitations greater than 0.027348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4240 %
|
||
|
||
Double Excitation Contribution (+/-): 19.8876 % / 73.6884 %
|
||
|
||
||T1||/||T2|| : 0.2620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 3 | | 0.238656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.563739 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.431324 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.050691
|
||
|
||
|
||
Printed all double excitations greater than 0.193469
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466193 12.685744
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466193 12.685750
|
||
|
||
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 -108.705735327354830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2575 % / 1.5618 %
|
||
|
||
||T1||/||T2|| : 7.3461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 11 | | 0.979320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.040272 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.037333 |
|
||
| 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.075714 |
|
||
| 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.036651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198172
|
||
|
||
|
||
Printed all double excitations greater than 0.026976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.039128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5614733207 15.2784662522
|
||
2 0.9372360117 25.5034892086
|
||
3 0.9881495976 26.8889183579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.610454750218736
|
||
@@ 3 2 -108.234692059223789
|
||
@@ 3 3 -108.183778473254947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.8320 %
|
||
|
||
Double Excitation Contribution : 13.1680 %
|
||
|
||
||T1||/||T2|| : 2.5679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.922488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.151210 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.252236 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.186367
|
||
|
||
Printed all double excitations greater than 0.072576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.9302 %
|
||
|
||
Double Excitation Contribution : 86.0698 %
|
||
|
||
||T1||/||T2|| : 0.4023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.295239 |
|
||
| 7 5 | 1 1 | 11 | | 0.219641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.575654 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.651246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.074646
|
||
|
||
Printed all double excitations greater than 0.185548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7235 %
|
||
|
||
Double Excitation Contribution : 18.2765 %
|
||
|
||
||T1||/||T2|| : 2.1146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.897531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.097649 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089688 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.217132 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.263642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.180802
|
||
|
||
Printed all double excitations greater than 0.085502
|
||
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= 0.988150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561553 15.280641
|
||
2 0.938649 25.541926
|
||
3 0.988417 26.896194
|
||
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= 0.988417
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561553 15.280633
|
||
2 0.938642 25.541739
|
||
3 0.988416 26.896171
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.183511952405667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9078 %
|
||
|
||
Double Excitation Contribution : 13.0922 %
|
||
|
||
||T1||/||T2|| : 2.5765
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.922903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.150648 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.251369 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.186449
|
||
|
||
Printed all double excitations greater than 0.072366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3500 %
|
||
|
||
Double Excitation Contribution : 85.6500 %
|
||
|
||
||T1||/||T2|| : 0.4093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.303137 |
|
||
| 7 5 | 1 1 | 11 | | 0.218351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574967 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.648619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
Printed all single excitations greater than 0.075763
|
||
|
||
Printed all double excitations greater than 0.185095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.1071 %
|
||
|
||
Double Excitation Contribution : 17.8929 %
|
||
|
||
||T1||/||T2|| : 2.1421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.899548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.097596 |
|
||
| 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089717 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.219949 |
|
||
| 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.255502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.181226
|
||
|
||
Printed all double excitations greater than 0.084600
|
||
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= 0.938642
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561630 15.282734
|
||
2 0.939967 25.577796
|
||
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= 0.939967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.561629 15.282697
|
||
2 0.939935 25.576930
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.231993175005613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9770 %
|
||
|
||
Double Excitation Contribution : 13.0230 %
|
||
|
||
||T1||/||T2|| : 2.5843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.923283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.150122 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.250577 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.186523
|
||
|
||
Printed all double excitations greater than 0.072175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7775 %
|
||
|
||
Double Excitation Contribution : 85.2225 %
|
||
|
||
||T1||/||T2|| : 0.4164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.310919 |
|
||
| 7 5 | 1 1 | 11 | | 0.217107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574105 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.646042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.076883
|
||
|
||
Printed all double excitations greater than 0.184632
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.561629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562181 15.297733
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.562181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.562181 15.297717
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.609747290713202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.4270 %
|
||
|
||
Double Excitation Contribution : 12.5730 %
|
||
|
||
||T1||/||T2|| : 2.6370
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.925745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.146741 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.245342 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.102629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.187005
|
||
|
||
Printed all double excitations greater than 0.070917
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1675
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4658813006 12.6772750655
|
||
2 0.8645093154 23.5244951332
|
||
3 0.9341028827 25.4182324326
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.706046770329635
|
||
@@ 3 2 -108.307418755525873
|
||
@@ 3 3 -108.237825188188978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2656 % / 1.6200 %
|
||
|
||
||T1||/||T2|| : 7.2133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.978940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077812 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.041161 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038244 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198105
|
||
|
||
|
||
Printed all double excitations greater than 0.027464
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0776 %
|
||
|
||
Double Excitation Contribution (+/-): 20.1704 % / 73.7520 %
|
||
|
||
||T1||/||T2|| : 0.2544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.231412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.564883 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.434479 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.591979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.049306
|
||
|
||
|
||
Printed all double excitations greater than 0.193827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3374 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8678 % / 61.7948 %
|
||
|
||
||T1||/||T2|| : 0.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.061412 |
|
||
| 7 5 | 1 1 | 11 | | 0.164511 |
|
||
| 7 5 | 2 1 | 12 | | 0.043125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553010 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.572227 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.519695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.036537
|
||
|
||
|
||
Printed all double excitations greater than 0.196634
|
||
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= 0.934103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465903 12.677871
|
||
2 0.865520 23.551990
|
||
3 0.935306 25.450979
|
||
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= 0.935306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465905 12.677907
|
||
2 0.865490 23.551168
|
||
3 0.935268 25.449943
|
||
|
||
Converged root to diff. 0.000038 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.236659834660315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2649 % / 1.6150 %
|
||
|
||
||T1||/||T2|| : 7.2246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.978973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077629 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.041085 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038165 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198111
|
||
|
||
|
||
Printed all double excitations greater than 0.027422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1991 %
|
||
|
||
Double Excitation Contribution (+/-): 20.0667 % / 73.7342 %
|
||
|
||
||T1||/||T2|| : 0.2571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.233970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.564449 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.433326 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.592324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.049796
|
||
|
||
|
||
Printed all double excitations greater than 0.193702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.3755 %
|
||
|
||
Double Excitation Contribution (+/-): 34.8639 % / 61.7605 %
|
||
|
||
||T1||/||T2|| : 0.1869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | -0.065198 |
|
||
| 7 5 | 1 1 | 11 | | 0.164066 |
|
||
| 7 5 | 2 1 | 12 | | 0.043537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553384 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.572143 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.518861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.036745
|
||
|
||
|
||
Printed all double excitations greater than 0.196596
|
||
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= 0.865490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465944 12.678992
|
||
2 0.867308 23.600648
|
||
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= 0.867308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.465947 12.679051
|
||
2 0.867264 23.599461
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.304663810828544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2638 % / 1.6060 %
|
||
|
||
||T1||/||T2|| : 7.2445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077313 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.040959 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038039 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198121
|
||
|
||
|
||
Printed all double excitations greater than 0.027348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4240 %
|
||
|
||
Double Excitation Contribution (+/-): 19.8876 % / 73.6884 %
|
||
|
||
||T1||/||T2|| : 0.2620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 3 | | 0.238656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.563739 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.431324 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.592796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.050691
|
||
|
||
|
||
Printed all double excitations greater than 0.193469
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.465947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466193 12.685744
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.466193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.466193 12.685750
|
||
|
||
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 -108.705735327354830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2575 % / 1.5618 %
|
||
|
||
||T1||/||T2|| : 7.3461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 11 | | 0.979320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.075714 |
|
||
| 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.040272 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.037333 |
|
||
| 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.036651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198172
|
||
|
||
|
||
Printed all double excitations greater than 0.026976
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 748
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.067896
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8504094071 23.1408171137
|
||
2 1.0501333356 28.5755816664
|
||
3 1.0593517024 28.8264261867
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.321518663732178
|
||
@@ 4 2 -108.121794735291189
|
||
@@ 4 3 -108.112576368509806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2701 %
|
||
|
||
Double Excitation Contribution : 99.7299 %
|
||
|
||
||T1||/||T2|| : 0.0520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.045765 |
|
||
| 8 5 | 1 1 | 7 | | 0.024182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437021 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.010395
|
||
|
||
Printed all double excitations greater than 0.199730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.8139 %
|
||
|
||
Double Excitation Contribution : 27.1861 %
|
||
|
||
||T1||/||T2|| : 1.6366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.602501 |
|
||
| 3 2 | 1 1 | 3 | | 0.602501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.130919 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.220128 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.208143 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.208143 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.220128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.170662
|
||
|
||
Printed all double excitations greater than 0.104281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.0723 %
|
||
|
||
Double Excitation Contribution : 15.9277 %
|
||
|
||
||T1||/||T2|| : 2.2975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.647956 |
|
||
| 3 2 | 1 1 | 3 | | 0.647956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.158393 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.158393 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.158393 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.158393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.183382
|
||
|
||
Printed all double excitations greater than 0.079819
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.059352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850653 23.147459
|
||
2 1.050182 28.576919
|
||
3 1.059388 28.827421
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.112539818446379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2704 %
|
||
|
||
Double Excitation Contribution : 99.7296 %
|
||
|
||
||T1||/||T2|| : 0.0521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.045782 |
|
||
| 8 5 | 1 1 | 7 | | 0.024199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437272 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.010399
|
||
|
||
Printed all double excitations greater than 0.199729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.9235 %
|
||
|
||
Double Excitation Contribution : 27.0765 %
|
||
|
||
||T1||/||T2|| : 1.6411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.602958 |
|
||
| 3 2 | 1 1 | 3 | | 0.602958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.130095 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.219491 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.207841 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.207841 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.219491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.170790
|
||
|
||
Printed all double excitations greater than 0.104070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1165 %
|
||
|
||
Double Excitation Contribution : 15.8835 %
|
||
|
||
||T1||/||T2|| : 2.3013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.648128 |
|
||
| 3 2 | 1 1 | 3 | | 0.648128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.158075 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.158075 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.158075 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.158075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.183430
|
||
|
||
Printed all double excitations greater than 0.079708
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.050182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850914 23.154544
|
||
2 1.050236 28.578386
|
||
|
||
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.121691673113816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2706 %
|
||
|
||
Double Excitation Contribution : 99.7294 %
|
||
|
||
||T1||/||T2|| : 0.0521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.045796 |
|
||
| 8 5 | 1 1 | 7 | | 0.024220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437558 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.010404
|
||
|
||
Printed all double excitations greater than 0.199729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.0686 %
|
||
|
||
Double Excitation Contribution : 26.9314 %
|
||
|
||
||T1||/||T2|| : 1.6472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.603563 |
|
||
| 3 2 | 1 1 | 3 | | 0.603563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.129006 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.218362 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.207740 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.207740 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.218362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.170960
|
||
|
||
Printed all double excitations greater than 0.103791
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850914
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856176 23.297740
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.856176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856046 23.294204
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.856046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.856049 23.294291
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.315878602444670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2757 %
|
||
|
||
Double Excitation Contribution : 99.7243 %
|
||
|
||
||T1||/||T2|| : 0.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.046110 |
|
||
| 8 5 | 1 1 | 7 | | 0.024637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.442951 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.870746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.010502
|
||
|
||
Printed all double excitations greater than 0.199724
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1489
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.048089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8186894493 22.2776731528
|
||
2 0.9471556355 25.7734159030
|
||
3 0.9945239957 27.0623745540
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.353238621609492
|
||
@@ 4 2 -108.224772435427226
|
||
@@ 4 3 -108.177404075144779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5789 % / 99.4186 %
|
||
|
||
||T1||/||T2|| : 0.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.003393 |
|
||
| 3 2 | 1 1 | 3 | | -0.003393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.430397 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.873039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.000992
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.7734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.5709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0824 % / 97.3467 %
|
||
|
||
||T1||/||T2|| : 0.1624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.112297 |
|
||
| 3 2 | 1 1 | 3 | | 0.112297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448968 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.501100 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.501100 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.032068
|
||
|
||
|
||
Printed all double excitations greater than 0.197412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.4302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3082 % / 91.2615 %
|
||
|
||
||T1||/||T2|| : 0.3034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.203691 |
|
||
| 3 2 | 1 1 | 3 | | 0.203691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.216400 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.420948 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.471474 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.471474 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.420948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
|
||
Printed all single excitations greater than 0.058070
|
||
|
||
|
||
Printed all double excitations greater than 0.191384
|
||
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= 0.994524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.820237 22.319792
|
||
2 0.948292 25.804347
|
||
3 0.996008 27.102765
|
||
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= 0.996008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.820195 22.318646
|
||
2 0.948262 25.803521
|
||
3 0.995971 27.101757
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.175956811059748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5796 % / 99.4180 %
|
||
|
||
||T1||/||T2|| : 0.0049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.003320 |
|
||
| 3 2 | 1 1 | 3 | | -0.003320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.431995 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.872257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.000972
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0824 % / 97.2820 %
|
||
|
||
||T1||/||T2|| : 0.1645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.113728 |
|
||
| 3 2 | 1 1 | 3 | | 0.113728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448806 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.500853 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.500853 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
|
||
Printed all single excitations greater than 0.032469
|
||
|
||
|
||
Printed all double excitations greater than 0.197347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.8474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3055 % / 90.8470 %
|
||
|
||
||T1||/||T2|| : 0.3115
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | -0.208714 |
|
||
| 3 2 | 1 1 | 3 | | 0.208714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.211357 |
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.419240 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.472007 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.472007 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.419240 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.059489
|
||
|
||
|
||
Printed all double excitations greater than 0.190948
|
||
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= 0.948262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821527 22.354899
|
||
2 0.949246 25.830310
|
||
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= 0.949246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.821500 22.354163
|
||
2 0.949227 25.829777
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -108.222701214393638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5799 % / 99.4178 %
|
||
|
||
||T1||/||T2|| : 0.0048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.003246 |
|
||
| 3 2 | 1 1 | 3 | | -0.003246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.433332 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.871602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.000952
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0825 % / 97.2227 %
|
||
|
||
||T1||/||T2|| : 0.1664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.115019 |
|
||
| 3 2 | 1 1 | 3 | | 0.115019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448600 |
|
||
| 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.500682 |
|
||
| 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.500682 |
|
||
| 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.032832
|
||
|
||
|
||
Printed all double excitations greater than 0.197287
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.821500
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824861 22.445613
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.824861
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824776 22.443302
|
||
|
||
Converged root to diff. 0.000085 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.347151869501474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5812 % / 99.4167 %
|
||
|
||
||T1||/||T2|| : 0.0046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 5 | | 0.003100 |
|
||
| 3 2 | 1 1 | 3 | | -0.003100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.436564 |
|
||
| 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.870006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.000913
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 936
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.859706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5151372905 14.0175987316
|
||
2 0.7142311925 19.4352193941
|
||
3 0.8576295488 23.3372871617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.656790780419414
|
||
@@ 5 2 -108.457696878370399
|
||
@@ 5 3 -108.314298522101197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4239 %
|
||
|
||
Double Excitation Contribution : 3.5761 %
|
||
|
||
||T1||/||T2|| : 5.1926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.688844 |
|
||
| 7 3 | 1 1 | 16 | | 0.688844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078836 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041519 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078836 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4031 %
|
||
|
||
Double Excitation Contribution : 3.5969 %
|
||
|
||
||T1||/||T2|| : 5.1770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.673178 |
|
||
| 7 3 | 1 1 | 16 | | 0.673178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.073365 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043868 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073365 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.196370
|
||
|
||
Printed all double excitations greater than 0.037931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2454 %
|
||
|
||
Double Excitation Contribution : 6.7546 %
|
||
|
||
||T1||/||T2|| : 3.7155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.954381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.057160 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076125 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.060867 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098293 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098293 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.054211 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.054211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.193127
|
||
|
||
Printed all double excitations greater than 0.051979
|
||
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= 0.857630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515145 14.017802
|
||
2 0.714246 19.435611
|
||
3 0.857629 23.337277
|
||
|
||
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 -108.314298901286762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4239 %
|
||
|
||
Double Excitation Contribution : 3.5761 %
|
||
|
||
||T1||/||T2|| : 5.1926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.688844 |
|
||
| 7 3 | 1 1 | 16 | | 0.688844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078836 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041519 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078836 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196391
|
||
|
||
Printed all double excitations greater than 0.037821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4031 %
|
||
|
||
Double Excitation Contribution : 3.5969 %
|
||
|
||
||T1||/||T2|| : 5.1770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.673178 |
|
||
| 7 3 | 1 1 | 16 | | 0.673178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.073366 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043868 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073366 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.196370
|
||
|
||
Printed all double excitations greater than 0.037931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2455 %
|
||
|
||
Double Excitation Contribution : 6.7545 %
|
||
|
||
||T1||/||T2|| : 3.7155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.954381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.057160 |
|
||
| 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076125 |
|
||
| 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.060866 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098294 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098294 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.054211 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.054211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.193127
|
||
|
||
Printed all double excitations greater than 0.051979
|
||
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= 0.714246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515652 14.031605
|
||
2 0.715230 19.462393
|
||
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= 0.715230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515649 14.031519
|
||
2 0.715224 19.462228
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.456704339534795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4522 %
|
||
|
||
Double Excitation Contribution : 3.5478 %
|
||
|
||
||T1||/||T2|| : 5.2141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.688934 |
|
||
| 7 3 | 1 1 | 16 | | 0.688934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078074 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041411 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078074 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.037671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4296 %
|
||
|
||
Double Excitation Contribution : 3.5704 %
|
||
|
||
||T1||/||T2|| : 5.1969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.673148 |
|
||
| 7 3 | 1 1 | 16 | | 0.673148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.072640 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043771 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072640 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
Printed all double excitations greater than 0.037791
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516273 14.048510
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.516273
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516271 14.048462
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.655656580560233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4857 %
|
||
|
||
Double Excitation Contribution : 3.5143 %
|
||
|
||
||T1||/||T2|| : 5.2398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | -0.689042 |
|
||
| 7 3 | 1 1 | 16 | | 0.689042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.077169 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041283 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077169 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196454
|
||
|
||
Printed all double excitations greater than 0.037493
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1849
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.804970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4177474421 11.3674861500
|
||
2 0.4641205717 12.6293631971
|
||
3 0.8016974931 21.8152985037
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.754180628768808
|
||
@@ 5 2 -108.707807499151912
|
||
@@ 5 3 -108.370230577824785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.3927 %
|
||
|
||
||T1||/||T2|| : 13.8204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692715 |
|
||
| 7 3 | 1 1 | 16 | | 0.692715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003411 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003411 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003260 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003260 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004275 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003128 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003446 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003773 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003392 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003845 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008332 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003693 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006597 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011747 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009296 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003109 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006829 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004409 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004275 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003773 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003693 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006597 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009296 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009829 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011747 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003128 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003446 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003392 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003845 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005447 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008332 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010280 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003866 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003109 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004714 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004950 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004714 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006829 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004409 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004950 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004646 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003502 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004978 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003361 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002999 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007676 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007676 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011164 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003308 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011164 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006160 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003812 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002999 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003298 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004089 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003141 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004565 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003071 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005142 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003160 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003892 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004907 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006549 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010648 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003747 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003815 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011546 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003763 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004742 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010648 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002986 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007943 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005275 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004581 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004646 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003502 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004978 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011164 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003361 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002999 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002999 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003071 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007676 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011164 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003308 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003812 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003298 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004089 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007676 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004565 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003141 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005142 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010648 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003815 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011546 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003763 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004742 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003892 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004907 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003747 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006549 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010648 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003160 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007943 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002986 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005275 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003773 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003773 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003866 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009829 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.002887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 0.4499 %
|
||
|
||
||T1||/||T2|| : 13.4993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695718 |
|
||
| 7 3 | 1 1 | 16 | | -0.695718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003487 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003487 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003968 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004628 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003968 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003105 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003105 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004628 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004542 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012709 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004784 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003792 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003947 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005270 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008222 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003835 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007440 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003018 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013295 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004767 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006360 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004542 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003947 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003835 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007440 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007383 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004145 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012709 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003339 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004784 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003792 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003602 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005270 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008222 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003467 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013295 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002992 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004767 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003018 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003339 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004523 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004732 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004523 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006360 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004732 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004699 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004726 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003553 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004930 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003381 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003032 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007616 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003118 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011378 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003361 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005187 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005936 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003993 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003602 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004194 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003143 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004505 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003259 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005024 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003189 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004103 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003362 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005131 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004666 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006699 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003710 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010432 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005006 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003426 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004224 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012132 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003856 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004837 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003258 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004092 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005191 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004699 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004726 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003553 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004930 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005187 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003381 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003032 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003259 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007616 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003118 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011378 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003361 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005936 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003993 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003602 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004194 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004505 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003143 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005006 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005024 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004103 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003189 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004666 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010432 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003258 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004092 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004224 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012132 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003856 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004837 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003362 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005131 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003426 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006699 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003710 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005191 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004677 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006744 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003257 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004616 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003820 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003906 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006876 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003541 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004677 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006744 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003257 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004616 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007383 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003820 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002992 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004145 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003906 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006876 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003467 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 2.1569 %
|
||
|
||
||T1||/||T2|| : 6.3182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.948585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043256 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043256 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.065897 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.065897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197541
|
||
|
||
|
||
Printed all double excitations greater than 0.031265
|
||
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= 0.801697
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417751 11.367589
|
||
2 0.464127 12.629528
|
||
3 0.801694 21.815206
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.370233986312044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1282 % / 0.3927 %
|
||
|
||
||T1||/||T2|| : 13.8204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692715 |
|
||
| 7 3 | 1 1 | 16 | | 0.692715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003411 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003411 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003260 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003260 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004275 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003128 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003446 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003773 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003392 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003845 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008332 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003693 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006597 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011747 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009296 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003109 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006829 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004409 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004275 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003773 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003693 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006597 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009296 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009829 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011747 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003128 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003446 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003392 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003845 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005447 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008332 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010280 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003866 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003109 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004714 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004950 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004714 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006829 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004409 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004950 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004646 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003502 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004978 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003361 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002999 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007676 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007676 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011164 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003308 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011164 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006160 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003812 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002999 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003298 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004089 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003141 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004565 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003071 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005142 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003160 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003892 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004907 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006549 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010648 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003748 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003815 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011546 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003763 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004742 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010648 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002986 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007943 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005275 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004581 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004646 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003502 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004978 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011164 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003361 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002999 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002999 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003071 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007676 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011164 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003308 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003812 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003298 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004089 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007676 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004565 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003141 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005142 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010648 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003815 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011546 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003763 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004742 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003892 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004907 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003748 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006549 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010648 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003160 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007943 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002986 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005275 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003773 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003773 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003866 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009829 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.002887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0958 % / 0.4499 %
|
||
|
||
||T1||/||T2|| : 13.4993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695718 |
|
||
| 7 3 | 1 1 | 16 | | -0.695718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003487 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003487 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003968 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004628 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003968 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003105 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003105 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004628 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004542 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012709 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004784 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003792 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003947 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005270 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008222 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003835 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007440 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003018 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013295 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004767 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006360 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004542 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003947 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003835 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007440 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007383 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004145 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012709 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003339 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004784 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003792 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003602 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005270 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008222 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003467 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013295 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002992 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004767 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003018 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003339 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004523 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004732 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004523 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006360 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004732 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004699 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004726 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003553 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004930 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003381 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003032 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007616 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003118 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011378 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003361 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005187 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005936 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003993 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003602 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004194 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003143 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004505 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003259 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005024 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003189 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004103 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003362 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005131 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004666 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006699 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003710 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010432 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005006 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003426 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004224 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012132 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003856 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004837 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003258 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004092 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005191 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004699 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004726 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003553 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004930 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005187 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003381 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003032 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003259 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007616 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003118 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011378 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003361 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005936 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003993 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003602 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004194 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004505 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003143 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005006 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005024 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004103 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003189 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004666 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010432 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003258 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004092 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004224 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012132 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003856 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004837 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003362 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005131 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003426 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006699 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003710 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005191 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004677 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006744 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003257 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004616 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003820 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003906 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006876 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003541 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004677 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006744 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003257 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004616 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007383 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003820 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002992 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004145 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003906 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006876 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003467 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2869 % / 2.1569 %
|
||
|
||
||T1||/||T2|| : 6.3182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 7 | | 0.948585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043256 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043256 |
|
||
| 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.065897 |
|
||
| 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.065897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197541
|
||
|
||
|
||
Printed all double excitations greater than 0.031265
|
||
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= 0.464127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418194 11.379629
|
||
2 0.464773 12.647123
|
||
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= 0.464773
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418193 11.379612
|
||
2 0.464772 12.647097
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.707155796825077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4821 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1276 % / 0.3903 %
|
||
|
||
||T1||/||T2|| : 13.8594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692680 |
|
||
| 7 3 | 1 1 | 16 | | 0.692680 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003414 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003414 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003264 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003264 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004255 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003095 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003430 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003766 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003379 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003831 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005431 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008311 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003632 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006523 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011668 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009218 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003116 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006811 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004404 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004255 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003766 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003632 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006523 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009218 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009840 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011668 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003095 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003430 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003379 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003831 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005431 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008311 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010237 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003857 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003116 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004722 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004722 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006811 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004404 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004955 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004575 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004640 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003477 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004976 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003346 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002996 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007662 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003104 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007662 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011146 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003305 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011146 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006121 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003795 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002996 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003295 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003135 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004542 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003068 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005145 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003158 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003084 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003861 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004877 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006527 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010635 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003744 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003757 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011462 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003747 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004722 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010635 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003084 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002985 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007937 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005273 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004575 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004640 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003477 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004976 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011146 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003346 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002996 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002996 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003068 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007662 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003104 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011146 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003305 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006121 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003795 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003295 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007662 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004542 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003135 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005145 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010635 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003084 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003757 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011462 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003747 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004722 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003861 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004877 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003744 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006527 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010635 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003158 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003084 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007937 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002985 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005273 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003766 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003766 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003857 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009840 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199481
|
||
|
||
|
||
Printed all double excitations greater than 0.002879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4570 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.4479 %
|
||
|
||
||T1||/||T2|| : 13.5333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.695704 |
|
||
| 7 3 | 1 1 | 16 | | -0.695704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003491 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003491 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003969 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004630 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003969 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003103 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003103 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004630 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004527 |
|
||
| 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012744 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004751 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003776 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003941 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003598 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003589 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005257 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008203 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003771 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007372 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011604 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003025 |
|
||
| 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013259 |
|
||
| 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004763 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006340 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004716 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004527 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003941 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003771 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007372 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007304 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004120 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012744 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011604 |
|
||
| 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003341 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004751 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003776 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003598 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003589 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005257 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008203 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003454 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013259 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002993 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004763 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003025 |
|
||
| 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003341 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004530 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004736 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004530 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006340 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004716 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004736 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004694 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004720 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003529 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004928 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003366 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003030 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007602 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003117 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003359 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005178 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005905 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003979 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003599 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004193 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003138 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004488 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003255 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005027 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002953 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003188 |
|
||
| 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004100 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003335 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005103 |
|
||
| 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004664 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006678 |
|
||
| 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003706 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010414 |
|
||
| 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004999 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003423 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004166 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012054 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003845 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004820 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003261 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004091 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005188 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004694 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004720 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003529 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004928 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005178 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003366 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003030 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003255 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007602 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003117 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011358 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003359 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005905 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003979 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003599 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004193 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004488 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003138 |
|
||
| 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004999 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005027 |
|
||
| 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004100 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003188 |
|
||
| 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004664 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010414 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003261 |
|
||
| 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004091 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004166 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012054 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003845 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004820 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003335 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005103 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003423 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006678 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.002953 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003706 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005188 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004672 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006732 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003256 |
|
||
| 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004603 |
|
||
| 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003802 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003900 |
|
||
| 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006864 |
|
||
| 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003529 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004672 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006732 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003256 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004603 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007304 |
|
||
| 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003802 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002993 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004120 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003900 |
|
||
| 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006864 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003454 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002948
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.418193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.418251 11.381199
|
||
|
||
Converged root to diff. -0.000058 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.753676702976833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1275 % / 0.3901 %
|
||
|
||
||T1||/||T2|| : 13.8642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 13 | | 0.692679 |
|
||
| 7 3 | 1 1 | 16 | | 0.692679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003412 |
|
||
| 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003412 |
|
||
| 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004053 |
|
||
| 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004617 |
|
||
| 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004053 |
|
||
| 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003264 |
|
||
| 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003264 |
|
||
| 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004617 |
|
||
| 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004250 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003091 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003429 |
|
||
| 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003764 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003376 |
|
||
| 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003831 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005430 |
|
||
| 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008306 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003630 |
|
||
| 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006517 |
|
||
| 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011664 |
|
||
| 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009215 |
|
||
| 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003117 |
|
||
| 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006809 |
|
||
| 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004404 |
|
||
| 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004250 |
|
||
| 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003764 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003630 |
|
||
| 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006517 |
|
||
| 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009215 |
|
||
| 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009839 |
|
||
| 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011664 |
|
||
| 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003091 |
|
||
| 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003429 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003376 |
|
||
| 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003831 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005430 |
|
||
| 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008306 |
|
||
| 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010231 |
|
||
| 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003856 |
|
||
| 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003117 |
|
||
| 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004722 |
|
||
| 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004953 |
|
||
| 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004722 |
|
||
| 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006809 |
|
||
| 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004404 |
|
||
| 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004953 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004571 |
|
||
| 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004638 |
|
||
| 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003475 |
|
||
| 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004975 |
|
||
| 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003344 |
|
||
| 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002997 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007662 |
|
||
| 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 |
|
||
| 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007662 |
|
||
| 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011143 |
|
||
| 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003305 |
|
||
| 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011143 |
|
||
| 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006118 |
|
||
| 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003794 |
|
||
| 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002997 |
|
||
| 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003293 |
|
||
| 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 |
|
||
| 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003134 |
|
||
| 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004539 |
|
||
| 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003066 |
|
||
| 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005146 |
|
||
| 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003157 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003280 |
|
||
| 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003859 |
|
||
| 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004876 |
|
||
| 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006526 |
|
||
| 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010633 |
|
||
| 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003740 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003755 |
|
||
| 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011456 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003746 |
|
||
| 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004720 |
|
||
| 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010633 |
|
||
| 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 |
|
||
| 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002984 |
|
||
| 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007933 |
|
||
| 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005273 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004571 |
|
||
| 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004638 |
|
||
| 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003475 |
|
||
| 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004975 |
|
||
| 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011143 |
|
||
| 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003344 |
|
||
| 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002997 |
|
||
| 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002997 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003066 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007662 |
|
||
| 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 |
|
||
| 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011143 |
|
||
| 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003305 |
|
||
| 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006118 |
|
||
| 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003794 |
|
||
| 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003293 |
|
||
| 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 |
|
||
| 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007662 |
|
||
| 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004539 |
|
||
| 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003134 |
|
||
| 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005146 |
|
||
| 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003280 |
|
||
| 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010633 |
|
||
| 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003755 |
|
||
| 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011456 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003746 |
|
||
| 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004720 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003859 |
|
||
| 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004876 |
|
||
| 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003740 |
|
||
| 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006526 |
|
||
| 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010633 |
|
||
| 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003157 |
|
||
| 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 |
|
||
| 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007933 |
|
||
| 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002984 |
|
||
| 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005273 |
|
||
| 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003764 |
|
||
| 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003764 |
|
||
| 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003856 |
|
||
| 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009839 |
|
||
| 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.002878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.060723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4406864702 11.9916888575
|
||
2 0.9582146452 26.0743468661
|
||
3 1.0138215952 27.5874889471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.731241600651060
|
||
@@ 6 2 -108.213713425681846
|
||
@@ 6 3 -108.158106475687831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3204 %
|
||
|
||
Double Excitation Contribution : 6.6796 %
|
||
|
||
||T1||/||T2|| : 3.7378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.956491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164755 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105683 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193205
|
||
|
||
Printed all double excitations greater than 0.051690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2495 %
|
||
|
||
Double Excitation Contribution : 8.7505 %
|
||
|
||
||T1||/||T2|| : 3.2292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.946174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.142321 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059952 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059652 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086864 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.191049
|
||
|
||
Printed all double excitations greater than 0.059163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.7735 %
|
||
|
||
Double Excitation Contribution : 69.2265 %
|
||
|
||
||T1||/||T2|| : 0.6667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.279437 |
|
||
| 5 2 | 1 1 | 7 | | -0.165548 |
|
||
| 6 1 | 1 1 | 1 | | 0.422468 |
|
||
| 6 1 | 1 2 | 4 | | -0.111482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.581587 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.172476 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.503043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.110948
|
||
|
||
Printed all double excitations greater than 0.166405
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440717 11.992509
|
||
2 0.958378 26.078797
|
||
3 1.014817 27.614578
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.014817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440716 11.992502
|
||
2 0.958375 26.078714
|
||
3 1.014797 27.614026
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.157131257837392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3430 %
|
||
|
||
Double Excitation Contribution : 6.6570 %
|
||
|
||
||T1||/||T2|| : 3.7446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.956611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164407 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105434 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193228
|
||
|
||
Printed all double excitations greater than 0.051602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3278 %
|
||
|
||
Double Excitation Contribution : 8.6722 %
|
||
|
||
||T1||/||T2|| : 3.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.946691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140621 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059909 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059447 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086789 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.191131
|
||
|
||
Printed all double excitations greater than 0.058897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.0587 %
|
||
|
||
Double Excitation Contribution : 68.9413 %
|
||
|
||
||T1||/||T2|| : 0.6712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.283737 |
|
||
| 5 2 | 1 1 | 7 | | -0.163361 |
|
||
| 6 1 | 1 1 | 1 | | 0.423705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.580618 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.172088 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.501498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.111461
|
||
|
||
Printed all double excitations greater than 0.166062
|
||
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= 0.958375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440754 11.993520
|
||
2 0.958563 26.083833
|
||
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= 0.958563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440754 11.993518
|
||
2 0.958563 26.083818
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.213365366732845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3692 %
|
||
|
||
Double Excitation Contribution : 6.6308 %
|
||
|
||
||T1||/||T2|| : 3.7525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.956749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.163997 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105144 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193255
|
||
|
||
Printed all double excitations greater than 0.051501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4171 %
|
||
|
||
Double Excitation Contribution : 8.5829 %
|
||
|
||
||T1||/||T2|| : 3.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.947279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138700 |
|
||
| 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059856 |
|
||
| 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059293 |
|
||
| 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086693 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058593
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441121 12.003513
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441121 12.003509
|
||
|
||
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 -108.730807206051395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5645 %
|
||
|
||
Double Excitation Contribution : 6.4355 %
|
||
|
||
||T1||/||T2|| : 3.8130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.957785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.160956 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.102923 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193457
|
||
|
||
Printed all double excitations greater than 0.050737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.027724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3827861987 10.4161423241
|
||
2 0.9360402718 25.4709514732
|
||
3 0.9543312839 25.9686752309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -108.789141872145379
|
||
@@ 6 2 -108.235887799035453
|
||
@@ 6 3 -108.217596786938174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 1.0773 %
|
||
|
||
||T1||/||T2|| : 8.6006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.981829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033021 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059105 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032760 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8223 % / 4.5076 %
|
||
|
||
||T1||/||T2|| : 4.2145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.962613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.142625 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.050034 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.074163 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.089224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.194597
|
||
|
||
|
||
Printed all double excitations greater than 0.046173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6114 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0881 % / 49.3004 %
|
||
|
||
||T1||/||T2|| : 0.8099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.224623 |
|
||
| 5 2 | 1 1 | 7 | | 0.504933 |
|
||
| 6 1 | 1 1 | 1 | | -0.278207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.401544 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.321113 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.527920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.125875
|
||
|
||
|
||
Printed all double excitations greater than 0.155420
|
||
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= 0.954331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382852 10.417942
|
||
2 0.936434 25.481658
|
||
3 0.955992 26.013857
|
||
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= 0.955992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382853 10.417956
|
||
2 0.936428 25.481511
|
||
3 0.955959 26.012972
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.215968911832533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2556 % / 1.0729 %
|
||
|
||
||T1||/||T2|| : 8.6182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.981860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032937 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058928 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032649 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7346 % / 4.1177 %
|
||
|
||
||T1||/||T2|| : 4.4282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.964678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.134579 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.050929 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.068397 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.080645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.195087
|
||
|
||
|
||
Printed all double excitations greater than 0.044056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.9240 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5314 % / 51.5446 %
|
||
|
||
||T1||/||T2|| : 0.7651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 14 | | 0.229675 |
|
||
| 5 2 | 1 1 | 7 | | 0.472834 |
|
||
| 6 1 | 1 1 | 1 | | -0.282424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.412839 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.327567 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.539324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.121530
|
||
|
||
|
||
Printed all double excitations greater than 0.158841
|
||
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= 0.936428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382848 10.417824
|
||
2 0.936524 25.484123
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.235403757106525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2555 % / 1.0728 %
|
||
|
||
||T1||/||T2|| : 8.6186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.981860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032938 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058925 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032647 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7142 % / 4.0305 %
|
||
|
||
||T1||/||T2|| : 4.4807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 7 | | 0.965124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.132673 |
|
||
| 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.051081 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.066983 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.078705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.195198
|
||
|
||
|
||
Printed all double excitations greater than 0.043564
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383345 10.431353
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.383345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383345 10.431355
|
||
|
||
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 -108.788582819585585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2494 % / 1.0447 %
|
||
|
||
||T1||/||T2|| : 8.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 4 | | 0.982051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032391 |
|
||
| 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.057731 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031956 |
|
||
| 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 836
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.060723
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4406864702 11.9916888575
|
||
2 0.9582146452 26.0743468661
|
||
3 1.0138215952 27.5874889471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.731241600651060
|
||
@@ 7 2 -108.213713425681846
|
||
@@ 7 3 -108.158106475687831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9917 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3204 %
|
||
|
||
Double Excitation Contribution : 6.6796 %
|
||
|
||
||T1||/||T2|| : 3.7378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.956491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105683 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164755 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193205
|
||
|
||
Printed all double excitations greater than 0.051690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2495 %
|
||
|
||
Double Excitation Contribution : 8.7505 %
|
||
|
||
||T1||/||T2|| : 3.2292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.946174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.142321 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059952 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059652 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086864 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.095507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.191049
|
||
|
||
Printed all double excitations greater than 0.059163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.7735 %
|
||
|
||
Double Excitation Contribution : 69.2265 %
|
||
|
||
||T1||/||T2|| : 0.6667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.279437 |
|
||
| 5 3 | 1 1 | 8 | | -0.165548 |
|
||
| 7 1 | 1 1 | 1 | | 0.422468 |
|
||
| 7 1 | 1 2 | 4 | | -0.111482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.172476 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.581587 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.503043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.110948
|
||
|
||
Printed all double excitations greater than 0.166405
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440717 11.992509
|
||
2 0.958378 26.078797
|
||
3 1.014817 27.614578
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.014817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440716 11.992502
|
||
2 0.958375 26.078714
|
||
3 1.014797 27.614026
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.157131257837392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9925 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3430 %
|
||
|
||
Double Excitation Contribution : 6.6570 %
|
||
|
||
||T1||/||T2|| : 3.7446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.956611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105434 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164407 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193228
|
||
|
||
Printed all double excitations greater than 0.051602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3278 %
|
||
|
||
Double Excitation Contribution : 8.6722 %
|
||
|
||
||T1||/||T2|| : 3.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.946691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140621 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059909 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059447 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086789 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.095264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
Printed all single excitations greater than 0.191131
|
||
|
||
Printed all double excitations greater than 0.058897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.0587 %
|
||
|
||
Double Excitation Contribution : 68.9413 %
|
||
|
||
||T1||/||T2|| : 0.6712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.283737 |
|
||
| 5 3 | 1 1 | 8 | | -0.163361 |
|
||
| 7 1 | 1 1 | 1 | | 0.423705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.172088 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.580618 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.501498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9513
|
||
|
||
Printed all single excitations greater than 0.111461
|
||
|
||
Printed all double excitations greater than 0.166062
|
||
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= 0.958375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440754 11.993520
|
||
2 0.958563 26.083833
|
||
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= 0.958563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.440754 11.993518
|
||
2 0.958563 26.083818
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.213365366732845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3692 %
|
||
|
||
Double Excitation Contribution : 6.6308 %
|
||
|
||
||T1||/||T2|| : 3.7525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.956749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105144 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.163997 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.193255
|
||
|
||
Printed all double excitations greater than 0.051501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4171 %
|
||
|
||
Double Excitation Contribution : 8.5829 %
|
||
|
||
||T1||/||T2|| : 3.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.947279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138700 |
|
||
| 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059856 |
|
||
| 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059293 |
|
||
| 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086693 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.094763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058593
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.440754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441121 12.003513
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.441121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.441121 12.003509
|
||
|
||
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 -108.730807206051395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5645 %
|
||
|
||
Double Excitation Contribution : 6.4355 %
|
||
|
||
||T1||/||T2|| : 3.8130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.957785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.102923 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.160956 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.193457
|
||
|
||
Printed all double excitations greater than 0.050737
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1657
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.027724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3827861987 10.4161423241
|
||
2 0.9360402718 25.4709514732
|
||
3 0.9543312839 25.9686752309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -108.789141872145379
|
||
@@ 7 2 -108.235887799035453
|
||
@@ 7 3 -108.217596786938174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2566 % / 1.0773 %
|
||
|
||
||T1||/||T2|| : 8.6006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.981829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032760 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059105 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033021 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8223 % / 4.5076 %
|
||
|
||
||T1||/||T2|| : 4.2145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.962613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.074163 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.142625 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.089224 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.050034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.194597
|
||
|
||
|
||
Printed all double excitations greater than 0.046173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.6114 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0881 % / 49.3004 %
|
||
|
||
||T1||/||T2|| : 0.8099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.224623 |
|
||
| 5 3 | 1 1 | 8 | | 0.504933 |
|
||
| 7 1 | 1 1 | 1 | | -0.278207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.321113 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.401544 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.527920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.125875
|
||
|
||
|
||
Printed all double excitations greater than 0.155420
|
||
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= 0.954331
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382852 10.417942
|
||
2 0.936434 25.481658
|
||
3 0.955992 26.013857
|
||
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= 0.955992
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382853 10.417956
|
||
2 0.936428 25.481511
|
||
3 0.955959 26.012972
|
||
|
||
Converged root to diff. 0.000033 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.215968911832533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2556 % / 1.0729 %
|
||
|
||
||T1||/||T2|| : 8.6182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.981860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032649 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058928 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032937 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7346 % / 4.1177 %
|
||
|
||
||T1||/||T2|| : 4.4282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.964678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.068397 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.134579 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.080645 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.050929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.195087
|
||
|
||
|
||
Printed all double excitations greater than 0.044056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 36.9240 %
|
||
|
||
Double Excitation Contribution (+/-): 11.5314 % / 51.5446 %
|
||
|
||
||T1||/||T2|| : 0.7651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 14 | | 0.229675 |
|
||
| 5 3 | 1 1 | 8 | | 0.472834 |
|
||
| 7 1 | 1 1 | 1 | | -0.282424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.327567 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.412839 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.539324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.121530
|
||
|
||
|
||
Printed all double excitations greater than 0.158841
|
||
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= 0.936428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.382848 10.417824
|
||
2 0.936524 25.484123
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.235403757106525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6716 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2555 % / 1.0728 %
|
||
|
||
||T1||/||T2|| : 8.6186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.981860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032647 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058925 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032938 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198667
|
||
|
||
|
||
Printed all double excitations greater than 0.023051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7142 % / 4.0305 %
|
||
|
||
||T1||/||T2|| : 4.4807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 8 | | 0.965124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.066983 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.132673 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.078705 |
|
||
| 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.051081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.195198
|
||
|
||
|
||
Printed all double excitations greater than 0.043564
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.382848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383345 10.431353
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.383345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.383345 10.431355
|
||
|
||
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 -108.788582819585585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2494 % / 1.0447 %
|
||
|
||
||T1||/||T2|| : 8.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 4 | | 0.982051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031956 |
|
||
| 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.057731 |
|
||
| 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032391 |
|
||
| 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 740
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.143099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5033125348 13.6958307624
|
||
2 0.5139440271 13.9851283832
|
||
3 1.0464001118 28.4739954785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.668615536072338
|
||
@@ 8 2 -108.657984043802728
|
||
@@ 8 3 -108.125527959117150
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9851 %
|
||
|
||
Double Excitation Contribution : 2.0149 %
|
||
|
||
||T1||/||T2|| : 6.9735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.693053 |
|
||
| 7 2 | 1 1 | 3 | | -0.693053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006356 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006356 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005997 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005997 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008863 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008863 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013034 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009278 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012946 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013738 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007353 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020493 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013839 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014134 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007532 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012084 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008934 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008934 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014134 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007532 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013034 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009278 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007353 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020493 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012946 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013738 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013839 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012084 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008982 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008661 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008982 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008661 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009333 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009634 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007302 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009587 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022108 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015228 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022108 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011697 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008200 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015228 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007108 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005789 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005924 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006042 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009241 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006179 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009977 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009977 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009241 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021390 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021390 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006179 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010956 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009333 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009634 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007302 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009587 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015228 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015228 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022108 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022108 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011697 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008200 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005789 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007108 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005924 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006042 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009241 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006179 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009241 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009977 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009977 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021390 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006179 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021390 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010956 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015998 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010683 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020139 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009278 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007618 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013839 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007111 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016210 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012694 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008958 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005827 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013034 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.013217 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017054 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007624 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018089 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010299 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013034 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015998 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009278 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013839 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007624 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010299 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.013217 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017054 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010683 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007618 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007111 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016210 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008958 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005827 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020139 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018089 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197975
|
||
|
||
Printed all double excitations greater than 0.005678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3560 %
|
||
|
||
Double Excitation Contribution : 3.6440 %
|
||
|
||
||T1||/||T2|| : 5.1422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.688625 |
|
||
| 7 2 | 1 1 | 3 | | 0.688625 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080685 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041737 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080685 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196322
|
||
|
||
Printed all double excitations greater than 0.038179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0175 %
|
||
|
||
Double Excitation Contribution : 99.9825 %
|
||
|
||
||T1||/||T2|| : 0.0132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.009334 |
|
||
| 7 2 | 1 1 | 3 | | -0.009334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681308 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.002643
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
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= 1.046400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503631 13.704490
|
||
2 0.514384 13.997108
|
||
3 1.049229 28.550969
|
||
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= 1.049229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503622 13.704258
|
||
2 0.514372 13.996784
|
||
3 1.049149 28.548795
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.122779130025478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9873 %
|
||
|
||
Double Excitation Contribution : 2.0127 %
|
||
|
||
||T1||/||T2|| : 6.9775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.693056 |
|
||
| 7 2 | 1 1 | 3 | | -0.693056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006358 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006358 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005994 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005994 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007567 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008866 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007567 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008866 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013025 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009272 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012954 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013762 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007363 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020508 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013832 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014125 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007537 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012076 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008937 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008937 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014125 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007537 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013025 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009272 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007363 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020508 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012954 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013762 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013832 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012076 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008984 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008668 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008984 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008668 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009326 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009630 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007284 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009583 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022096 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015220 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022096 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011674 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008189 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008409 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015220 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007093 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005786 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005925 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006037 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008322 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009240 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006179 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009973 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009973 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008322 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009240 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021382 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021382 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006179 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010954 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009326 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009630 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007284 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009583 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015220 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015220 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022096 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022096 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011674 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008189 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008409 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005786 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007093 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005925 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006037 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008322 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009240 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006179 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009240 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009973 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009973 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008322 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021382 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006179 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021382 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010954 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015942 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010647 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020113 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009272 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007607 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013832 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007098 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016192 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012677 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008953 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005823 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013025 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.013157 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017078 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007566 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018064 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010332 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013025 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015942 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009272 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013832 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007566 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010332 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.013157 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017078 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010647 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007607 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007098 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016192 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008953 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005823 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020113 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018064 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197977
|
||
|
||
Printed all double excitations greater than 0.005675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3813 %
|
||
|
||
Double Excitation Contribution : 3.6187 %
|
||
|
||
||T1||/||T2|| : 5.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.688705 |
|
||
| 7 2 | 1 1 | 3 | | 0.688705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079998 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041654 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079998 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196348
|
||
|
||
Printed all double excitations greater than 0.038046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0170 %
|
||
|
||
Double Excitation Contribution : 99.9830 %
|
||
|
||
||T1||/||T2|| : 0.0130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.009210 |
|
||
| 7 2 | 1 1 | 3 | | -0.009210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681311 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.002607
|
||
|
||
Printed all double excitations greater than 0.199983
|
||
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= 0.514372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505045 13.742987
|
||
2 0.516277 14.048608
|
||
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= 0.516277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505041 13.742877
|
||
2 0.516271 14.048462
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.655656571747315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9973 %
|
||
|
||
Double Excitation Contribution : 2.0027 %
|
||
|
||
||T1||/||T2|| : 6.9951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.693048 |
|
||
| 7 2 | 1 1 | 3 | | -0.693048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006372 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006372 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005981 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005981 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008879 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008879 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012988 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009234 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013016 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013859 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007429 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020561 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013796 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014102 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007557 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012055 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008943 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008943 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014102 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007557 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012988 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009234 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007429 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020561 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013016 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013859 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013796 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012055 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008997 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008695 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008997 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008695 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009305 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009614 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007203 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009579 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022050 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015184 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022050 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011568 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008133 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008397 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015184 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007042 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005929 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006009 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009235 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006180 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009955 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009955 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009235 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021344 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021344 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006180 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010950 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009305 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009614 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007203 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009579 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015184 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015184 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022050 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022050 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011568 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008133 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008397 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007042 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005929 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006009 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009235 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006180 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009235 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009955 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009955 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021344 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006180 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021344 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010950 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015650 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010460 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020026 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009234 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007545 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013796 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007062 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016124 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012615 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008939 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005809 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012988 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012848 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017177 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007260 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017980 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010475 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012988 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015650 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009234 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013796 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007260 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010475 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012848 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017177 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010460 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007545 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007062 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016124 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008939 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005809 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020026 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017980 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
Printed all double excitations greater than 0.005661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4859 %
|
||
|
||
Double Excitation Contribution : 3.5141 %
|
||
|
||
||T1||/||T2|| : 5.2399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.689042 |
|
||
| 7 2 | 1 1 | 3 | | 0.689042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077162 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041288 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077162 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.196454
|
||
|
||
Printed all double excitations greater than 0.037492
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505065 13.743523
|
||
|
||
Converged root to diff. -0.000024 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.666862868049435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9973 %
|
||
|
||
Double Excitation Contribution : 2.0027 %
|
||
|
||
||T1||/||T2|| : 6.9951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.693048 |
|
||
| 7 2 | 1 1 | 3 | | -0.693048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006372 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006372 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005981 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005981 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008879 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008879 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012988 |
|
||
| 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009234 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013016 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013859 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007429 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020561 |
|
||
| 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013796 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014102 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007557 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012055 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008943 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008943 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014102 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007557 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012988 |
|
||
| 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009234 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007429 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020561 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013016 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013859 |
|
||
| 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013796 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012055 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008997 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008695 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008997 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008695 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009305 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009614 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007203 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009579 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022050 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015184 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022050 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011568 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008133 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008397 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015184 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007042 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 |
|
||
| 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005929 |
|
||
| 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006009 |
|
||
| 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 |
|
||
| 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009235 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006180 |
|
||
| 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009955 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009955 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009235 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021344 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021344 |
|
||
| 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006180 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010950 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009305 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009614 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007203 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009579 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015184 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015184 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022050 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022050 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011568 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008133 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008397 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007042 |
|
||
| 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005929 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006009 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009235 |
|
||
| 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006180 |
|
||
| 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009235 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009955 |
|
||
| 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009955 |
|
||
| 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021344 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006180 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021344 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010950 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015650 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010460 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020026 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009234 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007545 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013796 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007062 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016124 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012615 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008939 |
|
||
| 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005809 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012988 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012848 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017177 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007260 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017980 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010475 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012988 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015650 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009234 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013796 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007260 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010475 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012848 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017177 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010460 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007545 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007062 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016124 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008939 |
|
||
| 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005809 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020026 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017980 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.197987
|
||
|
||
Printed all double excitations greater than 0.005661
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1471
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.963549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4637656949 12.6197065086
|
||
2 0.4935325106 13.4297027658
|
||
3 0.8861420730 24.1131524129
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.708162375933000
|
||
@@ 8 2 -108.678395560289189
|
||
@@ 8 3 -108.285785997885597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4528 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0962 % / 0.4510 %
|
||
|
||
||T1||/||T2|| : 13.4818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695727 |
|
||
| 7 2 | 1 1 | 3 | | 0.695727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003485 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003485 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003106 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003106 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003968 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004627 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003968 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004627 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003950 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004253 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006214 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007137 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008249 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003680 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003449 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006850 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004334 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002989 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004334 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003680 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003449 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003950 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007421 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007137 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004158 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008249 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004253 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006214 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003476 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006850 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004731 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004519 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004731 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004519 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004703 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004729 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003565 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004932 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011388 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003388 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003033 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003260 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003118 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005192 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003362 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005951 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.004001 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003604 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004195 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007623 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004517 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003146 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005021 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003256 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004093 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005010 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004104 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003376 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005144 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004668 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006708 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003908 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003429 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004252 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012175 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003864 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004846 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010441 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005192 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003712 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004703 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004729 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003565 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004932 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003388 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003118 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007623 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005192 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003362 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011388 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005951 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.004001 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003033 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003604 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004195 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003146 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004517 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003260 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005021 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004104 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004668 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003712 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005010 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004252 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012175 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003864 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004846 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003376 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005144 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003429 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006708 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010441 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003256 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004093 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003908 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005192 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003869 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007478 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004803 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010011 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004551 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003258 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004622 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003800 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006881 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003616 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003609 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005279 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008232 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006371 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004720 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004679 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006751 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008415 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005986 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003645 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006089 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004928 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004551 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004679 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006751 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003869 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007478 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003258 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004622 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006881 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007421 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003645 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004158 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004928 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008415 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005986 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004803 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003800 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003616 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003609 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005279 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008232 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004720 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003476 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010011 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002989 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006089 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.002959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 0.9435 %
|
||
|
||
||T1||/||T2|| : 9.6339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696124 |
|
||
| 7 2 | 1 1 | 3 | | -0.696124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041083 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021213 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041083 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198931
|
||
|
||
|
||
Printed all double excitations greater than 0.020649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4513 % / 98.3148 %
|
||
|
||
||T1||/||T2|| : 0.1118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.069904 |
|
||
| 8 1 | 1 2 | 2 | | 0.086173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687028 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.022217
|
||
|
||
|
||
Printed all double excitations greater than 0.198762
|
||
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= 0.886142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463947 12.624652
|
||
2 0.493832 13.437842
|
||
3 0.887793 24.158067
|
||
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= 0.887793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463944 12.624564
|
||
2 0.493827 13.437715
|
||
3 0.887759 24.157148
|
||
|
||
Converged root to diff. 0.000034 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.284169171767459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0960 % / 0.4504 %
|
||
|
||
||T1||/||T2|| : 13.4912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695727 |
|
||
| 7 2 | 1 1 | 3 | | 0.695727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003486 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003486 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003106 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003106 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004627 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004627 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003948 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004253 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006220 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007131 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008252 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003679 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003449 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006845 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002989 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003679 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003449 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003948 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007396 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007131 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004151 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008252 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004253 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006220 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003474 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006845 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004733 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004521 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004733 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004521 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004700 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004727 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003557 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004930 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011381 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003383 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003033 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003261 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005189 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003361 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005942 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003998 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003603 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004195 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007618 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004515 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003145 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005022 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003257 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004092 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005008 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004103 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003368 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005135 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004667 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006702 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003906 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003428 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004232 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012156 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003862 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004843 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010435 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005191 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003709 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004700 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004727 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003557 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004930 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003383 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007618 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005189 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003361 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011381 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005942 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003998 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003033 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003603 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004195 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003145 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004515 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003261 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005022 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004103 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004667 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003709 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005008 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004232 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012156 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003862 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004843 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003368 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005135 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003428 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006702 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010435 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003257 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004092 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003906 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005191 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003853 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007464 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004798 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010004 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004547 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003257 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004618 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003796 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006878 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003613 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003605 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005277 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008228 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006365 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004720 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004677 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006747 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008391 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005992 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003626 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006084 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004935 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004547 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004677 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006747 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003853 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007464 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003257 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004618 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006878 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007396 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003626 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004151 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004935 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008391 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005992 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004798 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003796 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003613 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003605 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005277 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008228 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004720 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003474 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010004 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002989 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006084 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1223 % / 0.9383 %
|
||
|
||
||T1||/||T2|| : 9.6587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696137 |
|
||
| 7 2 | 1 1 | 3 | | -0.696137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040823 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021180 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040823 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198937
|
||
|
||
|
||
Printed all double excitations greater than 0.020597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4497 % / 98.3108 %
|
||
|
||
||T1||/||T2|| : 0.1120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 9 | | -0.070116 |
|
||
| 8 1 | 1 2 | 2 | | 0.086327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687007 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.022267
|
||
|
||
|
||
Printed all double excitations greater than 0.198757
|
||
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= 0.493827
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464721 12.645708
|
||
2 0.495120 13.472910
|
||
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= 0.495120
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464719 12.645654
|
||
2 0.495118 13.472835
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.676810468009037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.4480 %
|
||
|
||
||T1||/||T2|| : 13.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695705 |
|
||
| 7 2 | 1 1 | 3 | | 0.695705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003490 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003490 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003103 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003103 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004630 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004630 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003942 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004262 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006241 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007120 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008259 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003672 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003455 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006827 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002993 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003672 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003455 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003942 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007309 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007120 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004121 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008259 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004262 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006241 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003456 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006827 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004736 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004529 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004736 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004529 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004695 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004721 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003530 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004929 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011359 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003367 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003030 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003256 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005179 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003359 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005907 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003980 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003599 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007603 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004490 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003138 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005027 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002953 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003261 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004091 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005000 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004101 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003336 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005105 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004664 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006679 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003901 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003423 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004169 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012060 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003846 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004821 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010415 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003706 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004695 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004721 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003530 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004929 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003367 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007603 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005179 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003359 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011359 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005907 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003980 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003030 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003599 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003138 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004490 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003256 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005027 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004101 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004664 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003706 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005000 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004169 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012060 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003846 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004821 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003336 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005105 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003423 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006679 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010415 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002953 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003261 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004091 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003901 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003776 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007379 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004754 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009966 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004529 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003256 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004604 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003778 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006865 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003599 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003590 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005258 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008205 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006341 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004717 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004673 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006733 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008293 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006020 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003545 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006061 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004964 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004529 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004673 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006733 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003776 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007379 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003256 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004604 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006865 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007309 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003545 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004121 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004964 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008293 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006020 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004754 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003778 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003599 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003590 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005258 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008205 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004717 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003456 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009966 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002993 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006061 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1213 % / 0.9161 %
|
||
|
||
||T1||/||T2|| : 9.7670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.696190 |
|
||
| 7 2 | 1 1 | 3 | | -0.696190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039739 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021034 |
|
||
| 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039739 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020371
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.464719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.464765 12.646901
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -108.707162979602913
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0952 % / 0.4480 %
|
||
|
||
||T1||/||T2|| : 13.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 6 | | 0.695705 |
|
||
| 7 2 | 1 1 | 3 | | 0.695705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003490 |
|
||
| 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003490 |
|
||
| 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003103 |
|
||
| 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003103 |
|
||
| 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 |
|
||
| 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004630 |
|
||
| 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 |
|
||
| 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004630 |
|
||
| 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003942 |
|
||
| 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004262 |
|
||
| 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006241 |
|
||
| 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007120 |
|
||
| 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008259 |
|
||
| 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003672 |
|
||
| 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003455 |
|
||
| 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006827 |
|
||
| 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002993 |
|
||
| 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 |
|
||
| 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003672 |
|
||
| 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003455 |
|
||
| 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003942 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007309 |
|
||
| 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007120 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004121 |
|
||
| 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008259 |
|
||
| 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004262 |
|
||
| 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006241 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003456 |
|
||
| 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006827 |
|
||
| 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004736 |
|
||
| 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004529 |
|
||
| 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004736 |
|
||
| 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004529 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004695 |
|
||
| 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004721 |
|
||
| 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003530 |
|
||
| 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004929 |
|
||
| 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011359 |
|
||
| 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003367 |
|
||
| 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003030 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003256 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 |
|
||
| 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005179 |
|
||
| 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003359 |
|
||
| 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005907 |
|
||
| 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003980 |
|
||
| 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003599 |
|
||
| 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 |
|
||
| 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007603 |
|
||
| 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004490 |
|
||
| 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003138 |
|
||
| 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005027 |
|
||
| 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002953 |
|
||
| 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 |
|
||
| 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003261 |
|
||
| 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004091 |
|
||
| 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005000 |
|
||
| 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004101 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003336 |
|
||
| 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005105 |
|
||
| 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004664 |
|
||
| 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006679 |
|
||
| 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003901 |
|
||
| 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003423 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004169 |
|
||
| 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012060 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003846 |
|
||
| 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004821 |
|
||
| 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010415 |
|
||
| 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 |
|
||
| 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003706 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004695 |
|
||
| 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004721 |
|
||
| 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003530 |
|
||
| 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004929 |
|
||
| 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003367 |
|
||
| 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 |
|
||
| 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007603 |
|
||
| 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005179 |
|
||
| 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003359 |
|
||
| 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011359 |
|
||
| 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005907 |
|
||
| 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003980 |
|
||
| 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003030 |
|
||
| 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003599 |
|
||
| 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 |
|
||
| 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003138 |
|
||
| 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004490 |
|
||
| 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003256 |
|
||
| 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005027 |
|
||
| 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004101 |
|
||
| 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 |
|
||
| 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004664 |
|
||
| 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003706 |
|
||
| 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005000 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004169 |
|
||
| 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012060 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003846 |
|
||
| 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004821 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003336 |
|
||
| 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005105 |
|
||
| 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003423 |
|
||
| 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006679 |
|
||
| 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010415 |
|
||
| 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002953 |
|
||
| 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003261 |
|
||
| 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004091 |
|
||
| 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003901 |
|
||
| 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003776 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007379 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004754 |
|
||
| 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009966 |
|
||
| 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004529 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003256 |
|
||
| 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004604 |
|
||
| 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003778 |
|
||
| 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006865 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003599 |
|
||
| 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003590 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005258 |
|
||
| 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008205 |
|
||
| 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006341 |
|
||
| 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004717 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004673 |
|
||
| 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006733 |
|
||
| 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008293 |
|
||
| 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006020 |
|
||
| 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003545 |
|
||
| 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006061 |
|
||
| 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004964 |
|
||
| 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004529 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004673 |
|
||
| 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006733 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003776 |
|
||
| 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007379 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003256 |
|
||
| 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004604 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006865 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007309 |
|
||
| 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003545 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004121 |
|
||
| 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004964 |
|
||
| 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008293 |
|
||
| 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006020 |
|
||
| 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004754 |
|
||
| 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003778 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003599 |
|
||
| 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003590 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005258 |
|
||
| 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008205 |
|
||
| 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004717 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003456 |
|
||
| 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009966 |
|
||
| 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002993 |
|
||
| 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006061 |
|
||
| 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002948
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
Total MP2 energy: -109.1528202374
|
||
Total CC2 energy: -109.1552043330
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9519351 | 25.90347 | 208925.599 | 95.87 |
|
||
| ^1Ag | 2 | 0.9889808 | 26.91154 | 217056.190 | 95.49 |
|
||
| ^1Ag | 3 | 1.0859332 | 29.54974 | 238334.780 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8703572 | 23.68362 | 191021.323 | 99.38 |
|
||
| ^3Ag | 2 | 0.9610547 | 26.15163 | 210927.131 | 98.72 |
|
||
| ^3Ag | 3 | 1.0099579 | 27.48235 | 221660.132 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5784700 | 15.74097 | 126959.494 | 95.03 |
|
||
| ^1B3u | 2 | 0.9948074 | 27.07009 | 218334.986 | 96.17 |
|
||
| ^1B3u | 3 | 1.0825906 | 29.45879 | 237601.173 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4710558 | 12.81808 | 103384.790 | 98.95 |
|
||
| ^3B3u | 2 | 0.9690871 | 26.37020 | 212690.026 | 98.87 |
|
||
| ^3B3u | 3 | 1.0451574 | 28.44018 | 229385.538 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5784700 | 15.74097 | 126959.494 | 95.03 |
|
||
| ^1B2u | 2 | 0.9948074 | 27.07009 | 218334.986 | 96.17 |
|
||
| ^1B2u | 3 | 1.0825906 | 29.45879 | 237601.173 | 98.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4710558 | 12.81808 | 103384.790 | 98.95 |
|
||
| ^3B2u | 2 | 0.9690871 | 26.37020 | 212690.026 | 98.87 |
|
||
| ^3B2u | 3 | 1.0451574 | 28.44018 | 229385.538 | 99.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0859327 | 29.54973 | 238334.666 | 97.57 |
|
||
| ^1B1g | 2 | 1.0888665 | 29.62956 | 238978.574 | 97.77 |
|
||
| ^1B1g | 3 | 1.7555597 | 47.77121 | 385300.820 | 34.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0621585 | 28.90280 | 233116.836 | 99.40 |
|
||
| ^3B1g | 2 | 1.0894907 | 29.64655 | 239115.574 | 99.31 |
|
||
| ^3B1g | 3 | 1.7921030 | 48.76560 | 393321.143 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5289127 | 14.39245 | 116082.909 | 98.23 |
|
||
| ^1B1u | 2 | 0.7319757 | 19.91807 | 160650.092 | 97.89 |
|
||
| ^1B1u | 3 | 0.8589125 | 23.37220 | 188509.508 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4280915 | 11.64896 | 93955.229 | 99.62 |
|
||
| ^3B1u | 2 | 0.4721695 | 12.84838 | 103629.215 | 99.60 |
|
||
| ^3B1u | 3 | 0.8083438 | 21.99615 | 177410.945 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4448733 | 12.10562 | 97638.403 | 96.28 |
|
||
| ^1B2g | 2 | 0.9791887 | 26.64508 | 214907.078 | 97.05 |
|
||
| ^1B2g | 3 | 1.0761565 | 29.28371 | 236189.055 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3863825 | 10.51400 | 84801.150 | 99.10 |
|
||
| ^3B2g | 2 | 0.9558618 | 26.01032 | 209787.420 | 99.17 |
|
||
| ^3B2g | 3 | 1.0582979 | 28.79775 | 232269.531 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4448733 | 12.10562 | 97638.403 | 96.28 |
|
||
| ^1B3g | 2 | 0.9791887 | 26.64508 | 214907.078 | 97.05 |
|
||
| ^1B3g | 3 | 1.0761565 | 29.28371 | 236189.055 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3863825 | 10.51400 | 84801.150 | 99.10 |
|
||
| ^3B3g | 2 | 0.9558618 | 26.01032 | 209787.420 | 99.17 |
|
||
| ^3B3g | 3 | 1.0582979 | 28.79775 | 232269.531 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5119946 | 13.93208 | 112369.821 | 98.60 |
|
||
| ^1Au | 2 | 0.5289125 | 14.39244 | 116082.884 | 98.23 |
|
||
| ^1Au | 3 | 1.3238715 | 36.02438 | 290556.213 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4721706 | 12.84842 | 103629.463 | 99.60 |
|
||
| ^3Au | 2 | 0.5094119 | 13.86180 | 111802.988 | 99.45 |
|
||
| ^3Au | 3 | 1.3053137 | 35.51939 | 286483.245 | 98.87 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2032692517
|
||
2 ^1Ag -108.1662235526
|
||
3 ^1Ag -108.0692711613
|
||
1 ^3Ag -108.2848471361
|
||
2 ^3Ag -108.1941496034
|
||
3 ^3Ag -108.1452464521
|
||
1 ^1B3u -108.5767343113
|
||
2 ^1B3u -108.1603969309
|
||
3 ^1B3u -108.0726137204
|
||
1 ^3B3u -108.6841485665
|
||
2 ^3B3u -108.1861172604
|
||
3 ^3B3u -108.1100469098
|
||
1 ^1B2u -108.5767343113
|
||
2 ^1B2u -108.1603969309
|
||
3 ^1B2u -108.0726137204
|
||
1 ^3B2u -108.6841485665
|
||
2 ^3B2u -108.1861172604
|
||
3 ^3B2u -108.1100469098
|
||
1 ^1B1g -108.0692716809
|
||
2 ^1B1g -108.0663378237
|
||
3 ^1B1g -107.3996446074
|
||
1 ^3B1g -108.0930458652
|
||
2 ^3B1g -108.0657136022
|
||
3 ^3B1g -107.3631013277
|
||
1 ^1B1u -108.6262916765
|
||
2 ^1B1u -108.4232286481
|
||
3 ^1B1u -108.2962918080
|
||
1 ^3B1u -108.7271128092
|
||
2 ^3B1u -108.6830348822
|
||
3 ^3B1u -108.3468605807
|
||
1 ^1B2g -108.7103310333
|
||
2 ^1B2g -108.1760156282
|
||
3 ^1B2g -108.0790478066
|
||
1 ^3B2g -108.7688218610
|
||
2 ^3B2g -108.1993425056
|
||
3 ^3B2g -108.0969064712
|
||
1 ^1B3g -108.7103310333
|
||
2 ^1B3g -108.1760156282
|
||
3 ^1B3g -108.0790478066
|
||
1 ^3B3g -108.7688218610
|
||
2 ^3B3g -108.1993425056
|
||
3 ^3B3g -108.0969064712
|
||
1 ^1Au -108.6432097511
|
||
2 ^1Au -108.6262917929
|
||
3 ^1Au -107.8313328047
|
||
1 ^3Au -108.6830337548
|
||
2 ^3Au -108.6457924330
|
||
3 ^3Au -107.8498906135
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
Total RSTAR energy: -109.1552043330
|
||
Total CCSD energy: -109.1633077213
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9362226 | 25.47591 | 205477.107 | 80.18 |
|
||
| ^1Ag | 2 | 0.9380408 | 25.52539 | 205876.153 | 0.72 |
|
||
| ^1Ag | 3 | 0.9671528 | 26.31757 | 212265.501 | 54.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8658942 | 23.56218 | 190041.819 | 98.97 |
|
||
| ^3Ag | 2 | 0.9591160 | 26.09888 | 210501.639 | 98.57 |
|
||
| ^3Ag | 3 | 1.0122985 | 27.54604 | 222173.833 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5650877 | 15.37682 | 124022.413 | 90.33 |
|
||
| ^1B3u | 2 | 0.9849708 | 26.80242 | 216176.109 | 88.51 |
|
||
| ^1B3u | 3 | 1.0391277 | 28.27610 | 228062.177 | 16.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4662356 | 12.68692 | 102326.883 | 98.51 |
|
||
| ^3B3u | 2 | 0.9452437 | 25.72139 | 207457.017 | 65.47 |
|
||
| ^3B3u | 3 | 0.9715147 | 26.43626 | 213222.819 | 86.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5650877 | 15.37682 | 124022.413 | 90.33 |
|
||
| ^1B2u | 2 | 0.9849708 | 26.80242 | 216176.109 | 88.51 |
|
||
| ^1B2u | 3 | 1.0391277 | 28.27610 | 228062.177 | 16.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4662356 | 12.68692 | 102326.883 | 98.51 |
|
||
| ^3B2u | 2 | 0.9452437 | 25.72139 | 207457.017 | 65.47 |
|
||
| ^3B2u | 3 | 0.9715147 | 26.43626 | 213222.819 | 86.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9380407 | 25.52539 | 205876.146 | 0.37 |
|
||
| ^1B1g | 2 | 1.0608373 | 28.86685 | 232826.863 | 88.99 |
|
||
| ^1B1g | 3 | 1.0678958 | 29.05892 | 234376.025 | 92.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9085402 | 24.72264 | 199401.534 | 0.00 |
|
||
| ^3B1g | 2 | 1.0191269 | 27.73185 | 223672.502 | 27.55 |
|
||
| ^3B1g | 3 | 1.0480894 | 28.51996 | 230029.037 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5207698 | 14.17087 | 114295.768 | 96.88 |
|
||
| ^1B1u | 2 | 0.7318072 | 19.91349 | 160613.121 | 96.90 |
|
||
| ^1B1u | 3 | 0.8597060 | 23.39379 | 188683.649 | 94.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4187682 | 11.39526 | 91908.985 | 99.51 |
|
||
| ^3B1u | 2 | 0.4665142 | 12.69450 | 102388.037 | 99.48 |
|
||
| ^3B1u | 3 | 0.8049703 | 21.90436 | 176670.568 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4418750 | 12.02403 | 96980.342 | 94.57 |
|
||
| ^1B2g | 2 | 0.9661125 | 26.28926 | 212037.173 | 94.16 |
|
||
| ^1B2g | 3 | 1.0607228 | 28.86373 | 232801.736 | 75.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3840892 | 10.45160 | 84297.834 | 98.88 |
|
||
| ^3B2g | 2 | 0.9445320 | 25.70202 | 207300.805 | 98.38 |
|
||
| ^3B2g | 3 | 1.0277244 | 27.96580 | 225559.427 | 59.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4418750 | 12.02403 | 96980.342 | 94.57 |
|
||
| ^1B3g | 2 | 0.9661125 | 26.28926 | 212037.173 | 94.16 |
|
||
| ^1B3g | 3 | 1.0607228 | 28.86373 | 232801.736 | 75.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3840892 | 10.45160 | 84297.834 | 98.88 |
|
||
| ^3B3g | 2 | 0.9445320 | 25.70202 | 207300.805 | 98.38 |
|
||
| ^3B3g | 3 | 1.0277244 | 27.96580 | 225559.427 | 59.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5081847 | 13.82841 | 111533.642 | 98.06 |
|
||
| ^1Au | 2 | 0.5207696 | 14.17086 | 114295.706 | 96.88 |
|
||
| ^1Au | 3 | 1.1430990 | 31.10531 | 250881.230 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4665145 | 12.69450 | 102388.092 | 99.48 |
|
||
| ^3Au | 2 | 0.4996616 | 13.59648 | 109663.051 | 99.10 |
|
||
| ^3Au | 3 | 0.9635485 | 26.21949 | 211474.457 | 1.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.2270851266
|
||
2 ^1Ag -108.2252669403
|
||
3 ^1Ag -108.1961549289
|
||
1 ^3Ag -108.2974134760
|
||
2 ^3Ag -108.2041916728
|
||
3 ^3Ag -108.1510092431
|
||
1 ^1B3u -108.5982200255
|
||
2 ^1B3u -108.1783368841
|
||
3 ^1B3u -108.1241799727
|
||
1 ^3B3u -108.6970721322
|
||
2 ^3B3u -108.2180639949
|
||
3 ^3B3u -108.1917930664
|
||
1 ^1B2u -108.5982200255
|
||
2 ^1B2u -108.1783368841
|
||
3 ^1B2u -108.1241799727
|
||
1 ^3B2u -108.6970721322
|
||
2 ^3B2u -108.2180639949
|
||
3 ^3B2u -108.1917930664
|
||
1 ^1B1g -108.2252669729
|
||
2 ^1B1g -108.1024704683
|
||
3 ^1B1g -108.0954119674
|
||
1 ^3B1g -108.2547674758
|
||
2 ^3B1g -108.1441808057
|
||
3 ^3B1g -108.1152183019
|
||
1 ^1B1u -108.6425378782
|
||
2 ^1B1u -108.4315004872
|
||
3 ^1B1u -108.3036017513
|
||
1 ^3B1u -108.7445395696
|
||
2 ^3B1u -108.6967934947
|
||
3 ^3B1u -108.3583373754
|
||
1 ^1B2g -108.7214327678
|
||
2 ^1B2g -108.1971952682
|
||
3 ^1B2g -108.1025849533
|
||
1 ^3B2g -108.7792185230
|
||
2 ^3B2g -108.2187757471
|
||
3 ^3B2g -108.1355833429
|
||
1 ^1B3g -108.7214327678
|
||
2 ^1B3g -108.1971952682
|
||
3 ^1B3g -108.1025849533
|
||
1 ^3B3g -108.7792185230
|
||
2 ^3B3g -108.2187757471
|
||
3 ^3B3g -108.1355833429
|
||
1 ^1Au -108.6551230523
|
||
2 ^1Au -108.6425381626
|
||
3 ^1Au -108.0202087167
|
||
1 ^3Au -108.6967932427
|
||
2 ^3Au -108.6636460921
|
||
3 ^3Au -108.1997591899
|
||
|
||
|
||
Total SCF energy: -108.8808190399
|
||
Total RSTAR energy: -109.1633077213
|
||
Total CC3 energy: -109.1719280709
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8560514 | 23.29434 | 187881.561 | 0.53 |
|
||
| ^1Ag | 2 | 0.8820614 | 24.00211 | 193590.097 | 9.67 |
|
||
| ^1Ag | 3 | 0.9345122 | 25.42937 | 205101.714 | 51.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8642718 | 23.51803 | 189685.726 | 98.76 |
|
||
| ^3Ag | 2 | 0.9590345 | 26.09666 | 210483.743 | 98.29 |
|
||
| ^3Ag | 3 | 1.0095975 | 27.47255 | 221581.047 | 97.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5621808 | 15.29772 | 123384.418 | 87.43 |
|
||
| ^1B3u | 2 | 0.9399349 | 25.57693 | 206291.863 | 14.78 |
|
||
| ^1B3u | 3 | 0.9884161 | 26.89617 | 216932.261 | 82.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4661927 | 12.68575 | 102317.480 | 98.18 |
|
||
| ^3B3u | 2 | 0.8672643 | 23.59946 | 190342.502 | 6.42 |
|
||
| ^3B3u | 3 | 0.9352682 | 25.44994 | 205267.649 | 3.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5621808 | 15.29772 | 123384.418 | 87.43 |
|
||
| ^1B2u | 2 | 0.9399349 | 25.57693 | 206291.863 | 14.78 |
|
||
| ^1B2u | 3 | 0.9884161 | 26.89617 | 216932.261 | 82.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4661927 | 12.68575 | 102317.480 | 98.18 |
|
||
| ^3B2u | 2 | 0.8672643 | 23.59946 | 190342.502 | 6.42 |
|
||
| ^3B2u | 3 | 0.9352682 | 25.44994 | 205267.649 | 3.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8560495 | 23.29429 | 187881.140 | 0.28 |
|
||
| ^1B1g | 2 | 1.0502364 | 28.57839 | 230500.244 | 73.07 |
|
||
| ^1B1g | 3 | 1.0593883 | 28.82742 | 232508.844 | 84.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8247762 | 22.44330 | 181017.451 | 0.00 |
|
||
| ^3B1g | 2 | 0.9492269 | 25.82978 | 208331.212 | 2.69 |
|
||
| ^3B1g | 3 | 0.9959713 | 27.10176 | 218590.423 | 8.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5162715 | 14.04846 | 113308.494 | 96.49 |
|
||
| ^1B1u | 2 | 0.7152237 | 19.46223 | 156973.463 | 96.43 |
|
||
| ^1B1u | 3 | 0.8576292 | 23.33728 | 188227.844 | 93.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4182514 | 11.38120 | 91795.564 | 99.48 |
|
||
| ^3B1u | 2 | 0.4647723 | 12.64710 | 102005.723 | 99.46 |
|
||
| ^3B1u | 3 | 0.8016941 | 21.81521 | 175951.512 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.4411209 | 12.00351 | 96814.838 | 93.56 |
|
||
| ^1B2g | 2 | 0.9585627 | 26.08382 | 210380.194 | 91.42 |
|
||
| ^1B2g | 3 | 1.0147968 | 27.61403 | 222722.154 | 31.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3833453 | 10.43135 | 84134.557 | 98.71 |
|
||
| ^3B2g | 2 | 0.9365243 | 25.48412 | 205543.327 | 95.26 |
|
||
| ^3B2g | 3 | 0.9559592 | 26.01297 | 209808.782 | 36.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.4411209 | 12.00351 | 96814.838 | 93.56 |
|
||
| ^1B3g | 2 | 0.9585627 | 26.08382 | 210380.194 | 91.42 |
|
||
| ^1B3g | 3 | 1.0147968 | 27.61403 | 222722.154 | 31.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3833453 | 10.43135 | 84134.557 | 98.71 |
|
||
| ^3B3g | 2 | 0.9365243 | 25.48412 | 205543.327 | 95.26 |
|
||
| ^3B3g | 3 | 0.9559592 | 26.01297 | 209808.782 | 36.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.5050652 | 13.74352 | 110848.998 | 98.00 |
|
||
| ^1Au | 2 | 0.5162715 | 14.04846 | 113308.496 | 96.49 |
|
||
| ^1Au | 3 | 1.0491489 | 28.54879 | 230261.575 | 0.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4647651 | 12.64690 | 102004.146 | 99.46 |
|
||
| ^3Au | 2 | 0.4951176 | 13.47284 | 108665.752 | 98.96 |
|
||
| ^3Au | 3 | 0.8877589 | 24.15715 | 194840.555 | 1.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.3158766832
|
||
2 ^1Ag -108.2898666790
|
||
3 ^1Ag -108.2374158940
|
||
1 ^3Ag -108.3076563010
|
||
2 ^3Ag -108.2128935648
|
||
3 ^3Ag -108.1623305253
|
||
1 ^1B3u -108.6097472907
|
||
2 ^1B3u -108.2319931750
|
||
3 ^1B3u -108.1835119524
|
||
1 ^3B3u -108.7057353274
|
||
2 ^3B3u -108.3046638108
|
||
3 ^3B3u -108.2366598347
|
||
1 ^1B2u -108.6097472907
|
||
2 ^1B2u -108.2319931750
|
||
3 ^1B2u -108.1835119524
|
||
1 ^3B2u -108.7057353274
|
||
2 ^3B2u -108.3046638108
|
||
3 ^3B2u -108.2366598347
|
||
1 ^1B1g -108.3158786024
|
||
2 ^1B1g -108.1216916731
|
||
3 ^1B1g -108.1125398184
|
||
1 ^3B1g -108.3471518695
|
||
2 ^3B1g -108.2227012144
|
||
3 ^3B1g -108.1759568111
|
||
1 ^1B1u -108.6556565806
|
||
2 ^1B1u -108.4567043395
|
||
3 ^1B1u -108.3142989013
|
||
1 ^3B1u -108.7536767030
|
||
2 ^3B1u -108.7071557968
|
||
3 ^3B1u -108.3702339863
|
||
1 ^1B2g -108.7308072061
|
||
2 ^1B2g -108.2133653667
|
||
3 ^1B2g -108.1571312578
|
||
1 ^3B2g -108.7885828196
|
||
2 ^3B2g -108.2354037571
|
||
3 ^3B2g -108.2159689118
|
||
1 ^1B3g -108.7308072061
|
||
2 ^1B3g -108.2133653667
|
||
3 ^1B3g -108.1571312578
|
||
1 ^3B3g -108.7885828196
|
||
2 ^3B3g -108.2354037571
|
||
3 ^3B3g -108.2159689118
|
||
1 ^1Au -108.6668628680
|
||
2 ^1Au -108.6556565717
|
||
3 ^1Au -108.1227791300
|
||
1 ^3Au -108.7071629796
|
||
2 ^3Au -108.6768104680
|
||
3 ^3Au -108.2841691718
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1354.528 263.161
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:12 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 22 minutes 35 seconds
|
||
Total wall time used in DALTON: 4 minutes 23 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:11:12 2019
|
||
Host name : nazare014.cluster
|