16330 lines
709 KiB
Plaintext
16330 lines
709 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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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 09:17:21 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/TZ-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
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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/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
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||
| 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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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-pVTZ
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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 1.100
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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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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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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-pVTZ"
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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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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.55000000 Isotope 1
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|
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The following elements were found: X Y Z
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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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@ * 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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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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||
|
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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
|
||
|
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* Character table
|
||
|
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| 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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-----+----------------------------------------
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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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000
|
||
|
||
|
||
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: 0.582095 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.372362 0.000000 1.000000 0.000000
|
||
IC 2.372362 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 213027.75 MHz ( 7.105841 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 44.545454545455 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.32 seconds
|
||
Total CPU time used in HERMIT: 0.34 seconds
|
||
Total wall time used in HERMIT: 0.09 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
|
||
-16.162949 -1.434231 -0.237312
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.774200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.774200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.653242 -0.756197 -0.033669
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.243200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.243200
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:21 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 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 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 -102.497116435 6.80D+00 -1.02D+02 2 1 1 0 2 0 1 0
|
||
Virial theorem: -V/T = 1.914310
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -105.690842641 3.07D+00 -3.19D+00 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.852098
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -105.914425426 4.00D-01 -2.24D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.887551
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -105.921299556 6.51D-02 -6.87D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.890034
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -105.921658773 1.19D-02 -3.59D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.890592
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -105.921670443 1.39D-03 -1.17D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.890547
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -105.921670611 2.52D-04 -1.68D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.890550
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -105.921670615 2.05D-05 -3.69D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.890548
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -105.921670615 1.43D-06 -4.64D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.890548
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -105.921670615 3.23D-07 -1.71D-13 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -105.921670614748 3.23D-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 -15.82923076 -1.53608886 -0.63900654 0.43080596 0.51713414
|
||
1.08082039 1.53798242 1.97845942 3.49262225 4.03097972
|
||
4.72743755 5.10949162 6.10744063 8.00718337 11.77205971
|
||
16.04747393
|
||
|
||
2 B3u -1.02939756 0.41891555 1.63129060 2.13686929 3.85705762
|
||
4.42482239 5.19737290 7.29007000
|
||
|
||
3 B2u -1.02939757 0.41891555 1.63129061 2.13686929 3.85705762
|
||
4.42482239 5.19737291 7.29007001
|
||
|
||
4 B1g 1.08082039 4.03097972 5.10949162
|
||
|
||
5 B1u -15.51716846 -0.56877851 0.42250027 0.86227769 1.67410051
|
||
1.73092085 2.11381376 4.00116743 4.52321035 4.65739956
|
||
6.03834608 7.02725617 7.43105272 12.27181435 13.54656839
|
||
55.73023884
|
||
|
||
6 B2g 0.40798615 0.97110035 2.06000541 3.92070722 5.01599798
|
||
5.18409313 7.01451900 11.42206720
|
||
|
||
7 B3g 0.40798615 0.97110035 2.06000541 3.92070722 5.01599798
|
||
5.18409313 7.01451900 11.42206720
|
||
|
||
8 Au 1.67410051 4.52321035 7.43105272
|
||
|
||
E(LUMO) : 0.40798615 au (symmetry 6)
|
||
- E(HOMO) : -0.56877851 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.97676466 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.148 0.030
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -105.921670614748
|
||
@ Nuclear repulsion: 44.545454545455
|
||
@ Electronic energy: -150.467125160203
|
||
|
||
@ Final gradient norm: 0.000000323369
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:22 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 0.7088 -0.0568 0.0084 -0.1201 -0.0721 0.0000 -0.0113
|
||
2 N :s 0.0617 0.8652 -0.0755 -0.2185 -0.3966 0.0000 -0.5350
|
||
3 N :s -0.0217 -0.1109 0.1071 0.4329 -0.5365 0.0000 1.7139
|
||
4 N :s -0.0233 -0.2394 0.2974 -1.8119 0.7499 -0.0000 -1.2207
|
||
5 N :pz -0.0563 -0.7039 1.0661 0.3279 0.1792 0.0000 0.5390
|
||
6 N :pz 0.0621 0.4768 -0.4886 -0.1355 -0.1031 -0.0000 0.4440
|
||
7 N :pz 0.0174 0.2396 -0.1985 -0.3376 -2.4650 0.0000 1.8930
|
||
8 N :dxx -0.0055 -0.0078 0.0166 0.0647 -0.0299 0.0043 0.1356
|
||
9 N :dyy -0.0055 -0.0078 0.0166 0.0647 -0.0299 -0.0043 0.1356
|
||
10 N :dzz 0.0051 0.0169 -0.0205 0.0605 -0.0022 -0.0000 -0.0450
|
||
11 N :dxx -0.0020 -0.0133 0.0083 0.3299 -0.2755 0.2647 0.8379
|
||
12 N :dyy -0.0020 -0.0133 0.0083 0.3299 -0.2755 -0.2647 0.8379
|
||
13 N :dzz -0.0075 -0.0703 0.0535 0.5266 0.0692 -0.0000 -0.5493
|
||
14 N :fxxz -0.0021 -0.0195 0.0174 -0.0085 -0.0099 -0.0011 -0.0006
|
||
15 N :fyyz -0.0021 -0.0195 0.0174 -0.0085 -0.0099 0.0011 -0.0006
|
||
16 N :fzzz -0.0049 -0.0209 0.0248 -0.0164 -0.0484 0.0000 0.1248
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.6127 -0.0649 -0.0000 0.0799 0.0000 1.6464
|
||
2 N :s -2.6622 -0.6900 -0.0000 0.2137 0.0000 5.1085
|
||
3 N :s 0.0711 -2.8225 0.0000 1.6746 0.0000 -2.7101
|
||
4 N :s -0.3251 1.0070 -0.0000 -0.0939 -0.0000 -0.5795
|
||
5 N :pz -1.3941 1.6110 -0.0000 0.8017 0.0000 1.6303
|
||
6 N :pz 1.1240 -5.2131 0.0000 -0.6135 -0.0000 -6.5758
|
||
7 N :pz -0.3201 -1.9519 0.0000 0.4071 0.0000 -0.5355
|
||
8 N :dxx 0.0643 -0.1513 0.2620 -0.0995 -0.2973 -0.3896
|
||
9 N :dyy 0.0643 -0.1513 -0.2620 -0.0995 0.2973 -0.3896
|
||
10 N :dzz 0.1878 -0.0092 0.0000 -0.2039 -0.0000 -0.6259
|
||
11 N :dxx 0.4016 -0.7130 -0.1615 0.1587 0.0803 -0.8764
|
||
12 N :dyy 0.4016 -0.7130 0.1615 0.1587 -0.0803 -0.8764
|
||
13 N :dzz 1.0771 1.6421 -0.0000 -0.5581 -0.0000 0.0363
|
||
14 N :fxxz -0.1138 0.0783 -0.1546 -0.1105 -0.3345 0.6925
|
||
15 N :fyyz -0.1138 0.0783 0.1546 -0.1105 0.3345 0.6925
|
||
16 N :fzzz -0.1890 -0.1050 -0.0000 0.4849 0.0000 0.5904
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.8525 0.1143 -0.3815 -2.1911 -0.0000 -0.1263 -0.3510
|
||
2 N :px -0.1779 0.7630 1.4469 3.6764 0.0000 -1.4013 3.5932
|
||
3 N :px -0.2209 -0.7762 -0.2137 0.2213 0.0000 0.2676 -0.2623
|
||
4 N :dxz -0.0478 -0.0261 0.0028 0.0995 -0.0000 0.5726 0.2112
|
||
5 N :dxz -0.0219 0.0336 1.1376 -0.3228 0.0000 -0.8818 -0.3388
|
||
6 N :fxxx 0.0001 -0.0581 -0.0495 -0.2674 -0.1172 0.0922 -0.5966
|
||
7 N :fxyy 0.0001 -0.0581 -0.0495 -0.2674 0.3517 0.0922 -0.5966
|
||
8 N :fxzz 0.0051 -0.0819 -0.1816 -0.3877 -0.0000 0.5888 -0.4593
|
||
|
||
Orbital 8
|
||
1 N :px -3.1657
|
||
2 N :px 2.5037
|
||
3 N :px 0.9782
|
||
4 N :dxz -0.4245
|
||
5 N :dxz -0.7574
|
||
6 N :fxxx -0.3300
|
||
7 N :fxyy -0.3300
|
||
8 N :fxzz 0.7173
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.8525 0.1143 -0.3815 -2.1911 0.0000 -0.1263 -0.3510
|
||
2 N :py -0.1779 0.7630 1.4469 3.6764 -0.0000 -1.4013 3.5932
|
||
3 N :py -0.2209 -0.7762 -0.2137 0.2213 -0.0000 0.2676 -0.2623
|
||
4 N :dyz -0.0478 -0.0261 0.0028 0.0995 0.0000 0.5726 0.2112
|
||
5 N :dyz -0.0219 0.0336 1.1376 -0.3228 -0.0000 -0.8818 -0.3388
|
||
6 N :fxxy 0.0001 -0.0581 -0.0495 -0.2674 0.3517 0.0922 -0.5966
|
||
7 N :fyyy 0.0001 -0.0581 -0.0495 -0.2674 -0.1172 0.0922 -0.5966
|
||
8 N :fyzz 0.0051 -0.0819 -0.1816 -0.3877 0.0000 0.5888 -0.4593
|
||
|
||
Orbital 8
|
||
1 N :py 3.1657
|
||
2 N :py -2.5037
|
||
3 N :py -0.9782
|
||
4 N :dyz 0.4245
|
||
5 N :dyz 0.7574
|
||
6 N :fxxy 0.3300
|
||
7 N :fyyy 0.3300
|
||
8 N :fyzz -0.7173
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0086 -0.5240 0.5945
|
||
2 N :dxy 0.5294 0.3230 -0.1607
|
||
3 N :fxyz -0.0022 0.3091 0.6691
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7078 0.0005 0.0085 0.1122 0.0000 -0.0502 0.2407
|
||
2 N :s -0.0181 0.5519 0.2812 0.1941 0.0000 -0.5115 1.3977
|
||
3 N :s 0.0164 -0.0116 -0.1642 -1.2960 0.0000 -0.1696 -3.1536
|
||
4 N :s 0.0048 -0.3396 37.5672 71.0818 -0.0000 23.2858 54.1117
|
||
5 N :pz -0.0290 0.4067 0.1365 -0.2353 0.0000 -0.2699 0.3934
|
||
6 N :pz 0.0280 -0.0304 0.0758 -0.8440 -0.0000 1.4646 1.3879
|
||
7 N :pz 0.0095 0.1092 -9.1891 -14.7598 0.0000 -5.2465 -10.6965
|
||
8 N :dxx -0.0003 0.0013 0.0063 -0.0946 -0.0307 0.0414 -0.1680
|
||
9 N :dyy -0.0003 0.0013 0.0063 -0.0946 0.0307 0.0414 -0.1680
|
||
10 N :dzz 0.0022 0.0020 -0.0358 -0.1488 0.0000 -0.0801 -0.3983
|
||
11 N :dxx 0.0001 0.0119 -0.2807 -1.3535 -0.8377 -0.5962 -2.7145
|
||
12 N :dyy 0.0001 0.0119 -0.2807 -1.3535 0.8377 -0.5962 -2.7145
|
||
13 N :dzz 0.0000 0.0057 -0.0656 -1.0613 -0.0000 0.4559 -2.0749
|
||
14 N :fxxz -0.0017 0.0028 -0.0372 -0.0776 0.1137 -0.1482 -0.3005
|
||
15 N :fyyz -0.0017 0.0028 -0.0372 -0.0776 -0.1137 -0.1482 -0.3005
|
||
16 N :fzzz -0.0018 0.0019 -0.0462 -0.0437 0.0000 -0.1768 -0.1921
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.1007 0.0000 -0.2557 0.2204 0.0392
|
||
2 N :s 0.5132 0.0000 -0.2414 0.3868 -0.1488
|
||
3 N :s -4.6727 -0.0000 6.7286 3.5815 -6.5396
|
||
4 N :s 33.0982 0.0000 -20.3425 8.3488 26.5590
|
||
5 N :pz -1.5565 -0.0000 0.6270 0.0921 1.0824
|
||
6 N :pz 8.3868 0.0000 -6.5068 -6.0048 12.1959
|
||
7 N :pz -6.0593 -0.0000 3.1689 -1.9104 -5.4103
|
||
8 N :dxx 0.1304 -0.0324 0.3373 -0.4003 -0.0679
|
||
9 N :dyy 0.1304 0.0324 0.3373 -0.4003 -0.0679
|
||
10 N :dzz -1.0450 -0.0000 0.7650 0.5147 -1.1536
|
||
11 N :dxx -2.5367 0.6904 2.2344 0.2164 -2.8421
|
||
12 N :dyy -2.5367 -0.6904 2.2344 0.2164 -2.8421
|
||
13 N :dzz -1.9274 -0.0000 2.8910 1.1542 -2.7881
|
||
14 N :fxxz -0.9559 -0.5545 0.7621 1.5188 -1.7451
|
||
15 N :fyyz -0.9559 0.5545 0.7621 1.5188 -1.7451
|
||
16 N :fzzz -0.8224 0.0000 0.2404 0.3215 -1.5004
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.2906 -0.5788 -0.6166 -2.6838 0.0000 0.7613 -0.8974
|
||
2 N :px 0.7845 1.8230 -8.7082 14.8009 -0.0000 3.7122 19.1752
|
||
3 N :px 2.4013 2.7187 -2.1064 1.8145 -0.0000 0.7560 0.5958
|
||
4 N :dxz -0.0117 -0.1083 0.3348 -0.9842 0.0000 0.0558 -1.7856
|
||
5 N :dxz -0.4824 -1.4367 4.2096 -4.3829 0.0000 -1.9350 -4.5722
|
||
6 N :fxxx -0.0037 -0.0153 0.1502 -0.4224 -0.2075 -0.1502 -1.2263
|
||
7 N :fxyy -0.0037 -0.0153 0.1502 -0.4224 0.6225 -0.1502 -1.2263
|
||
8 N :fxzz 0.0266 0.0725 -0.1077 0.0806 -0.0000 0.5722 -0.3697
|
||
|
||
Orbital 8
|
||
1 N :px 6.7632
|
||
2 N :px -12.3304
|
||
3 N :px -1.6468
|
||
4 N :dxz -1.5303
|
||
5 N :dxz 1.1396
|
||
6 N :fxxx 0.9389
|
||
7 N :fxyy 0.9389
|
||
8 N :fxzz 1.2648
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.2906 -0.5788 -0.6166 -2.6838 -0.0000 0.7613 -0.8974
|
||
2 N :py 0.7845 1.8230 -8.7082 14.8009 0.0000 3.7122 19.1752
|
||
3 N :py 2.4013 2.7187 -2.1064 1.8145 0.0000 0.7560 0.5958
|
||
4 N :dyz -0.0117 -0.1083 0.3348 -0.9842 -0.0000 0.0558 -1.7856
|
||
5 N :dyz -0.4824 -1.4367 4.2096 -4.3829 -0.0000 -1.9350 -4.5722
|
||
6 N :fxxy -0.0037 -0.0153 0.1502 -0.4224 0.6225 -0.1502 -1.2263
|
||
7 N :fyyy -0.0037 -0.0153 0.1502 -0.4224 -0.2075 -0.1502 -1.2263
|
||
8 N :fyzz 0.0266 0.0725 -0.1077 0.0806 0.0000 0.5722 -0.3697
|
||
|
||
Orbital 8
|
||
1 N :py 6.7632
|
||
2 N :py -12.3304
|
||
3 N :py -1.6468
|
||
4 N :dyz -1.5303
|
||
5 N :dyz 1.1396
|
||
6 N :fxxy 0.9389
|
||
7 N :fyyy 0.9389
|
||
8 N :fyzz 1.2648
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy 0.0613 0.0649 1.5649
|
||
2 N :dxy 1.6754 -1.3808 0.7632
|
||
3 N :fxyz -0.2274 1.1090 -1.4460
|
||
|
||
Total CPU time used in SIRIUS : 0.19 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:17:22 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 -15.8292
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.5172
|
||
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 : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -106.2156351379281460
|
||
Iter. 1: Coupled cluster CC2 energy : -106.2156277921879450
|
||
Iter. 2: Coupled cluster CC2 energy : -106.2165402406788814
|
||
Iter. 3: Coupled cluster CC2 energy : -106.2166057313533400
|
||
Iter. 4: Coupled cluster CC2 energy : -106.2165864488601557
|
||
Iter. 5: Coupled cluster CC2 energy : -106.2165866321392969
|
||
Iter. 6: Coupled cluster CC2 energy : -106.2165873430032832
|
||
Iter. 7: Coupled cluster CC2 energy : -106.2165873355423713
|
||
|
||
CC2 energy converged to within 0.10D-07 is -106.216587335542
|
||
Final 2-norm of the CC vector function: 3.03858959D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.9216706147
|
||
|
||
Total MP2 energy: -106.2156351379
|
||
|
||
Total CC2 energy: -106.2165873355
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6927114212 18.8496366291
|
||
2 0.7144523932 19.4412385710
|
||
3 0.8022809915 21.8311763044
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.523875914336799
|
||
@@ 1 2 -105.502134942347084
|
||
@@ 1 3 -105.414306344031203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9293 %
|
||
|
||
Double Excitation Contribution : 3.0707 %
|
||
|
||
||T1||/||T2|| : 5.6184
|
||
|
||
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 | 14 | | -0.448589 |
|
||
| 1 1 | 2 2 | 15 | | 0.222118 |
|
||
| 5 5 | 1 1 | 41 | | 0.843561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.052499 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.038668 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.038668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196905
|
||
|
||
Printed all double excitations greater than 0.035047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8199 %
|
||
|
||
Double Excitation Contribution : 3.1801 %
|
||
|
||
||T1||/||T2|| : 5.5178
|
||
|
||
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 | 14 | | 0.861302 |
|
||
| 5 5 | 1 1 | 41 | | 0.448747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.057711 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.070882 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.036805 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.035760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196794
|
||
|
||
Printed all double excitations greater than 0.035666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9917 %
|
||
|
||
Double Excitation Contribution : 4.0083 %
|
||
|
||
||T1||/||T2|| : 4.8937
|
||
|
||
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 | 15 | | 0.943586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.082911 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.056586 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.048104 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.041582 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.041582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.195951
|
||
|
||
Printed all double excitations greater than 0.040042
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6020283423 16.3820245269
|
||
2 0.6867042225 18.6861724384
|
||
3 0.7834119865 21.3177245604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.614558993267167
|
||
@@ 1 2 -105.529883112994582
|
||
@@ 1 3 -105.433175349004401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1679 % / 0.3254 %
|
||
|
||
||T1||/||T2|| : 14.2025
|
||
|
||
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 | 14 | | 0.661757 |
|
||
| 5 5 | 1 1 | 41 | | 0.707082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.014405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3575 % / 0.8679 %
|
||
|
||
||T1||/||T2|| : 8.9780
|
||
|
||
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 | 14 | | 0.721218 |
|
||
| 1 1 | 2 2 | 15 | | -0.298928 |
|
||
| 5 5 | 1 1 | 41 | | -0.608763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.034945 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.023735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3529 % / 0.9126 %
|
||
|
||
||T1||/||T2|| : 8.8331
|
||
|
||
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 | 15 | | 0.926947 |
|
||
| 5 5 | 1 1 | 41 | | -0.318113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.029218 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.033746 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.023290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022498
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6496897147 17.6789564436
|
||
2 0.6725138385 18.3000324468
|
||
3 1.0583111863 28.7981123053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.566897620857063
|
||
@@ 2 2 -105.544073497011610
|
||
@@ 2 3 -105.158276149197420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1830 %
|
||
|
||
Double Excitation Contribution : 2.8170 %
|
||
|
||
||T1||/||T2|| : 5.8735
|
||
|
||
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 | 31 | | 0.973705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.043560 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.041639 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052520 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.040782 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.040427 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.039542 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.046708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.197163
|
||
|
||
Printed all double excitations greater than 0.033568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4519 %
|
||
|
||
Double Excitation Contribution : 3.5481 %
|
||
|
||
||T1||/||T2|| : 5.2138
|
||
|
||
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 | 8 | | 0.970816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.084382 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.047483 |
|
||
| 1 1 2 1 | 11 11 1 1 | 25 11 | 405 | 0.040220 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.040613 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.039806 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.039966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.037673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6746 %
|
||
|
||
Double Excitation Contribution : 3.3254 %
|
||
|
||
||T1||/||T2|| : 5.3918
|
||
|
||
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 | 15 | | 0.967176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.057055 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.060654 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.049244 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.049577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.196647
|
||
|
||
Printed all double excitations greater than 0.036471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5683932468 15.4667670209
|
||
2 0.6616101698 18.0033285270
|
||
3 1.0355753265 28.1794380865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.648194088745512
|
||
@@ 2 2 -105.554977165767511
|
||
@@ 2 3 -105.181012009087596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.4540 %
|
||
|
||
||T1||/||T2|| : 12.8676
|
||
|
||
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 | 8 | | -0.233425 |
|
||
| 6 5 | 1 1 | 31 | | 0.940176 |
|
||
| 6 5 | 2 1 | 32 | | -0.225755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.015606 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.018851 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.016684 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.017656 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.016485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.015496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2951 % / 0.7905 %
|
||
|
||
||T1||/||T2|| : 9.5456
|
||
|
||
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 | 8 | | 0.960973 |
|
||
| 6 5 | 1 1 | 31 | | 0.217534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.026233 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198911
|
||
|
||
|
||
Printed all double excitations greater than 0.020838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3144 % / 0.7023 %
|
||
|
||
||T1||/||T2|| : 9.8673
|
||
|
||
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 | 15 | | 0.798682 |
|
||
| 6 5 | 2 1 | 32 | | -0.554144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | (-) 770 | -0.020553 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | (-) 783 | -0.021945 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.020496 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6496897148 17.6789564465
|
||
2 0.6725138385 18.3000324451
|
||
3 1.0583111859 28.7981122940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.566897620748961
|
||
@@ 3 2 -105.544073497073882
|
||
@@ 3 3 -105.158276149613940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1830 %
|
||
|
||
Double Excitation Contribution : 2.8170 %
|
||
|
||
||T1||/||T2|| : 5.8735
|
||
|
||
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 | 31 | | 0.973705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.043560 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.041639 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.052520 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.039542 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.040782 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.040427 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.046708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.197163
|
||
|
||
Printed all double excitations greater than 0.033568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4519 %
|
||
|
||
Double Excitation Contribution : 3.5481 %
|
||
|
||
||T1||/||T2|| : 5.2138
|
||
|
||
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 | 8 | | 0.970816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.084382 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.047483 |
|
||
| 7 1 5 1 | 2 11 1 1 | 32 11 | 412 | 0.040220 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | 4852 | 0.040613 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.039966 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.039806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.196420
|
||
|
||
Printed all double excitations greater than 0.037673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6746 %
|
||
|
||
Double Excitation Contribution : 3.3254 %
|
||
|
||
||T1||/||T2|| : 5.3918
|
||
|
||
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 | 18 | | 0.967176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.060654 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.049577 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.057055 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.049244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.196647
|
||
|
||
Printed all double excitations greater than 0.036471
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 8
|
||
Start vector guessed from diagonal
|
||
... selected element no. 18
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5683932468 15.4667670218
|
||
2 0.6616101699 18.0033285293
|
||
3 1.0355753263 28.1794380817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.648194088713126
|
||
@@ 3 2 -105.554977165681606
|
||
@@ 3 3 -105.181012009263625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.4540 %
|
||
|
||
||T1||/||T2|| : 12.8676
|
||
|
||
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 | 8 | | -0.233425 |
|
||
| 7 5 | 1 1 | 31 | | 0.940176 |
|
||
| 7 5 | 2 1 | 32 | | -0.225755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.015606 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.018851 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.017656 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.016684 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.016485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.199399
|
||
|
||
|
||
Printed all double excitations greater than 0.015496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2951 % / 0.7905 %
|
||
|
||
||T1||/||T2|| : 9.5456
|
||
|
||
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 | 8 | | 0.960973 |
|
||
| 7 5 | 1 1 | 31 | | 0.217534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.026233 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.023466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198911
|
||
|
||
|
||
Printed all double excitations greater than 0.020838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3144 % / 0.7023 %
|
||
|
||
||T1||/||T2|| : 9.8673
|
||
|
||
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 | 18 | | 0.798682 |
|
||
| 7 5 | 2 1 | 32 | | -0.554144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | (-) 952 | -0.021945 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.020496 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | (-) 932 | -0.020553 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.024430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020166
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0459650671 28.4621573118
|
||
2 1.0502340974 28.5783235361
|
||
3 1.2159267841 33.0870508942
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.170622268415059
|
||
@@ 4 2 -105.166353238092753
|
||
@@ 4 3 -105.000660551409155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8025 %
|
||
|
||
Double Excitation Contribution : 3.1975 %
|
||
|
||
||T1||/||T2|| : 5.5022
|
||
|
||
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 | 14 | | 0.694043 |
|
||
| 3 2 | 1 1 | 7 | | 0.694043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.044217 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.040597 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.043014 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036471 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.043014 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.036471 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | 0.040597 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.044217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8866 %
|
||
|
||
Double Excitation Contribution : 3.1134 %
|
||
|
||
||T1||/||T2|| : 5.5785
|
||
|
||
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 | 14 | | -0.694515 |
|
||
| 3 2 | 1 1 | 7 | | 0.694515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.038395 |
|
||
| 3 1 2 1 | 7 3 1 2 | 13 16 | 1802 | 0.038395 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.043071 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.036574 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.043071 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.036574 |
|
||
| 2 2 3 2 | 3 6 1 1 | 16 32 | 2173 | -0.038395 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | -0.038395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.196862
|
||
|
||
Printed all double excitations greater than 0.035289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1198 %
|
||
|
||
Double Excitation Contribution : 2.8802 %
|
||
|
||
||T1||/||T2|| : 5.8069
|
||
|
||
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 | 4 | | 0.980440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.048664 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | 5570 | -0.037005 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | 5578 | -0.037005 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | 5585 | 0.038228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
Printed all double excitations greater than 0.033942
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 4
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0331039029 28.1121872316
|
||
2 1.0515629269 28.6144828247
|
||
3 1.2035742736 32.7509219845
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.183483432607389
|
||
@@ 4 2 -105.165024408646872
|
||
@@ 4 3 -105.013013061929740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3091 % / 0.7080 %
|
||
|
||
||T1||/||T2|| : 9.8649
|
||
|
||
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 | 14 | | 0.699737 |
|
||
| 3 2 | 1 1 | 7 | | 0.699737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021313 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.021313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3220 % / 0.7843 %
|
||
|
||
||T1||/||T2|| : 9.4549
|
||
|
||
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 | 14 | | -0.701699 |
|
||
| 3 2 | 1 1 | 7 | | 0.701699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | (-) 1795 | -0.021250 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.021781 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.021781 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | (-) 2180 | 0.021250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
|
||
Printed all double excitations greater than 0.021036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1979 % / 0.6133 %
|
||
|
||
||T1||/||T2|| : 11.0574
|
||
|
||
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 | 4 | | 0.988758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.021419 |
|
||
| 7 1 2 5 | 3 8 1 1 | 9 52 | (-) 5570 | 0.018510 |
|
||
| 6 1 3 5 | 3 8 1 1 | 17 52 | (-) 5578 | 0.018510 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.019057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6600467221 17.9607849511
|
||
2 0.7010948881 19.0777623671
|
||
3 0.7748034494 21.0834743476
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.556540613459660
|
||
@@ 5 2 -105.515492447465988
|
||
@@ 5 3 -105.441783886186712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0545 %
|
||
|
||
Double Excitation Contribution : 2.9455 %
|
||
|
||
||T1||/||T2|| : 5.7402
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.946316 |
|
||
| 5 1 | 1 2 | 15 | | 0.240495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.039510 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | 1580 | -0.035703 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | 2012 | -0.035703 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.043151 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.085664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.197032
|
||
|
||
Printed all double excitations greater than 0.034325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1352 %
|
||
|
||
Double Excitation Contribution : 3.8648 %
|
||
|
||
||T1||/||T2|| : 4.9875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.223471 |
|
||
| 1 5 | 2 1 | 46 | | 0.446974 |
|
||
| 5 1 | 1 2 | 15 | | 0.839602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.057455 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.053112 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.083465 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.041688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196097
|
||
|
||
Printed all double excitations greater than 0.039318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5304 %
|
||
|
||
Double Excitation Contribution : 3.4696 %
|
||
|
||
||T1||/||T2|| : 5.2747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.877421 |
|
||
| 5 1 | 1 2 | 15 | | -0.418145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.040163 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.040163 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.078137 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.043905 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.046290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.196500
|
||
|
||
Printed all double excitations greater than 0.037254
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5947734190 16.1846080217
|
||
2 0.6878651499 18.7177628776
|
||
3 0.7638742731 20.7860763327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.621813916564321
|
||
@@ 5 2 -105.528722185676486
|
||
@@ 5 3 -105.452713062467552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.3519 %
|
||
|
||
||T1||/||T2|| : 14.3473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.859379 |
|
||
| 5 1 | 1 2 | 15 | | 0.462136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.005069 |
|
||
| 5 1 1 1 | 1 1 2 1 | 15 1 | (-) 15 | 0.002905 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.002926 |
|
||
| 5 1 1 1 | 13 1 2 1 | 27 1 | (-) 27 | 0.003275 |
|
||
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003270 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003709 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004125 |
|
||
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003362 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.006650 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.007138 |
|
||
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003453 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.003366 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006614 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003863 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.005714 |
|
||
| 6 1 2 1 | 6 1 1 1 | 34 1 | (-) 34 | 0.003275 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.005628 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005005 |
|
||
| 6 1 2 1 | 4 1 1 2 | 32 14 | (-) 773 | -0.002893 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.007058 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.008684 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004737 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003133 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008684 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004737 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.007404 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003465 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.008096 |
|
||
| 1 1 5 1 | 9 2 1 2 | 53 15 | (-) 851 | -0.002925 |
|
||
| 5 2 1 2 | 1 2 2 1 | 15 28 | (-) 1554 | 0.002849 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (+) 1567 | -0.002998 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.005926 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003115 |
|
||
| 5 2 1 2 | 12 3 1 1 | 12 29 | (-) 1608 | -0.002840 |
|
||
| 5 2 1 2 | 1 3 2 1 | 15 29 | (-) 1611 | 0.003031 |
|
||
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.002841 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004163 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006250 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.010027 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009219 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.013182 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004759 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005140 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004163 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006250 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.010027 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (+) 1999 | -0.002998 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.005926 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009219 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.013182 |
|
||
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.002841 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004759 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005140 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003115 |
|
||
| 1 3 5 3 | 4 2 1 1 | 48 35 | (-) 1986 | 0.002849 |
|
||
| 1 3 5 3 | 1 3 1 1 | 45 36 | (-) 2040 | -0.002840 |
|
||
| 1 3 5 3 | 4 3 1 1 | 48 36 | (-) 2043 | 0.003031 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.009462 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004238 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.009462 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004238 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.009068 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.012352 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.008497 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.003400 |
|
||
| 5 5 1 5 | 4 7 1 1 | 4 47 | (-) 2626 | -0.002828 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.005585 |
|
||
| 7 5 3 5 | 5 2 1 1 | 41 42 | (-) 2378 | 0.003240 |
|
||
| 7 5 3 5 | 7 2 1 1 | 43 42 | (-) 2380 | 0.003000 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004997 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.008270 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.005943 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006992 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003499 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (+) 2660 | -0.003523 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.003729 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.005149 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.006416 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006652 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.006060 |
|
||
| 1 5 5 5 | 10 6 1 1 | 54 46 | (-) 2619 | -0.002828 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.002851 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.004891 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.004954 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008962 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004333 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.002961 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.003288 |
|
||
| 2 1 5 2 | 5 3 1 1 | 38 17 | (+) 3756 | 0.002967 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.004807 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.007032 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.005352 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.005632 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.002845 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.008475 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003002 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.003406 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004208 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004226 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.004807 |
|
||
| 8 6 3 5 | 3 2 1 1 | 33 32 | (+) 4351 | -0.002967 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.002851 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.004891 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.004954 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008962 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004333 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.002961 |
|
||
| 5 1 3 3 | 13 3 1 1 | 32 20 | (+) 5390 | 0.002967 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.003288 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.007032 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.005352 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.005632 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.002845 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.004807 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.008475 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003002 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.003406 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004208 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004226 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.004807 |
|
||
| 3 7 5 5 | 3 2 1 1 | 36 32 | (+) 5874 | -0.002967 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004226 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004226 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.002781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2700 % / 0.7644 %
|
||
|
||
||T1||/||T2|| : 9.7811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.463995 |
|
||
| 1 5 | 2 1 | 46 | | 0.538714 |
|
||
| 5 1 | 1 2 | 15 | | 0.690458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.030341 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.025097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3269 % / 0.8794 %
|
||
|
||
||T1||/||T2|| : 9.0495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.824137 |
|
||
| 5 1 | 1 2 | 15 | | -0.521426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.029942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.021967
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6240463774 16.9811657395
|
||
2 0.6588599991 17.9284925758
|
||
3 1.1011866496 29.9648130079
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.592540958170801
|
||
@@ 6 2 -105.557727336452828
|
||
@@ 6 3 -105.115400685988391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9597 %
|
||
|
||
Double Excitation Contribution : 3.0403 %
|
||
|
||
||T1||/||T2|| : 5.6473
|
||
|
||
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 | 34 | | 0.796621 |
|
||
| 6 1 | 1 2 | 9 | | -0.570805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.047833 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.047656 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.039148 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.048580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9027 %
|
||
|
||
Double Excitation Contribution : 3.0973 %
|
||
|
||
||T1||/||T2|| : 5.5934
|
||
|
||
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 | 34 | | 0.579187 |
|
||
| 6 1 | 1 2 | 9 | | 0.774305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.038720 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.036063 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.052289 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | 2625 | 0.035876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.196878
|
||
|
||
Printed all double excitations greater than 0.035199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0417 %
|
||
|
||
Double Excitation Contribution : 3.9583 %
|
||
|
||
||T1||/||T2|| : 4.9258
|
||
|
||
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 | 17 | | 0.870425 |
|
||
| 6 1 | 2 2 | 10 | | 0.421799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 3 10 2 2 | 11 23 | 3057 | 0.054397 |
|
||
| 5 1 2 1 | 2 10 1 2 | 18 23 | 3064 | 0.047273 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.070716 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.058398 |
|
||
| 2 1 5 1 | 6 9 1 2 | 39 22 | 3045 | 0.049574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196002
|
||
|
||
Printed all double excitations greater than 0.039791
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5948865926 16.1876876329
|
||
2 0.6435473762 17.5118149122
|
||
3 1.0775065532 29.3204448066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.621700742932944
|
||
@@ 6 2 -105.573039959300161
|
||
@@ 6 3 -105.139080782388987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1940 % / 0.5540 %
|
||
|
||
||T1||/||T2|| : 11.5189
|
||
|
||
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 | 34 | | -0.520626 |
|
||
| 6 1 | 1 2 | 9 | | 0.822953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 2 | 2 5 1 1 | 46 19 | (+) 1072 | -0.017348 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.022394 |
|
||
| 5 1 2 1 | 3 12 1 1 | 19 12 | (-) 2625 | -0.017352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2250 % / 0.6698 %
|
||
|
||
||T1||/||T2|| : 10.5238
|
||
|
||
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 | 34 | | 0.842765 |
|
||
| 6 1 | 1 2 | 9 | | 0.498163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.019375 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.025592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3142 % / 0.8251 %
|
||
|
||
||T1||/||T2|| : 9.3153
|
||
|
||
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 | 17 | | -0.461886 |
|
||
| 6 1 | 1 2 | 9 | | 0.214815 |
|
||
| 6 1 | 2 2 | 10 | | 0.840967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.027113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6240463775 16.9811657434
|
||
2 0.6588599990 17.9284925738
|
||
3 1.1011866492 29.9648129985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.592540958027882
|
||
@@ 7 2 -105.557727336527449
|
||
@@ 7 3 -105.115400686331824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9597 %
|
||
|
||
Double Excitation Contribution : 3.0403 %
|
||
|
||
||T1||/||T2|| : 5.6473
|
||
|
||
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 | 34 | | 0.796621 |
|
||
| 7 1 | 1 2 | 9 | | -0.570805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.047833 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.047656 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.039148 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.048580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9027 %
|
||
|
||
Double Excitation Contribution : 3.0973 %
|
||
|
||
||T1||/||T2|| : 5.5934
|
||
|
||
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 | 34 | | 0.579187 |
|
||
| 7 1 | 1 2 | 9 | | 0.774305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.036063 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.038720 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.052289 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | 3552 | 0.035876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.196878
|
||
|
||
Printed all double excitations greater than 0.035199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0417 %
|
||
|
||
Double Excitation Contribution : 3.9583 %
|
||
|
||
||T1||/||T2|| : 4.9258
|
||
|
||
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 | 20 | | 0.870425 |
|
||
| 7 1 | 2 2 | 10 | | 0.421799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.058398 |
|
||
| 7 2 1 2 | 1 1 1 1 | 1 27 | 4127 | 0.049574 |
|
||
| 7 2 1 2 | 5 1 2 1 | 13 27 | 4139 | 0.047273 |
|
||
| 5 2 3 2 | 1 1 1 1 | 20 27 | 4146 | 0.054397 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.070716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196002
|
||
|
||
Printed all double excitations greater than 0.039791
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 20
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5948865927 16.1876876351
|
||
2 0.6435473763 17.5118149142
|
||
3 1.0775065532 29.3204448072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.621700742848802
|
||
@@ 7 2 -105.573039959228112
|
||
@@ 7 3 -105.139080782367458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1940 % / 0.5540 %
|
||
|
||
||T1||/||T2|| : 11.5189
|
||
|
||
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 | 34 | | -0.520626 |
|
||
| 7 1 | 1 2 | 9 | | 0.822953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 8 8 1 1 | 8 25 | (+) 1376 | -0.017348 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.022394 |
|
||
| 5 1 3 1 | 7 12 1 1 | 26 12 | (-) 3552 | -0.017352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199251
|
||
|
||
|
||
Printed all double excitations greater than 0.017298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1051 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2250 % / 0.6698 %
|
||
|
||
||T1||/||T2|| : 10.5238
|
||
|
||
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 | 34 | | 0.842765 |
|
||
| 7 1 | 1 2 | 9 | | 0.498163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.019375 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.025592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.3204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3142 % / 0.8251 %
|
||
|
||
||T1||/||T2|| : 9.3153
|
||
|
||
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 | 20 | | -0.461886 |
|
||
| 7 1 | 1 2 | 9 | | 0.214815 |
|
||
| 7 1 | 2 2 | 10 | | 0.840967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.027113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0159423234 27.6451968982
|
||
2 1.0164422067 27.6587994135
|
||
3 1.1925960939 32.4521905179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.200645012103749
|
||
@@ 8 2 -105.200145128849442
|
||
@@ 8 3 -105.023991241662685
|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 27.6452 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 97.1954 %
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Double Excitation Contribution : 2.8046 %
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||T1||/||T2|| : 5.8869
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 3 | 1 1 | 15 | | 0.676830 |
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| 7 2 | 1 1 | 7 | | -0.676829 |
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+-----------------------------------------------------------------------------+
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| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.037701 |
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| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.035234 |
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| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.035234 |
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| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.037701 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9600
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Printed all single excitations greater than 0.197175
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Printed all double excitations greater than 0.033494
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 27.6588 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 96.9520 %
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Double Excitation Contribution : 3.0480 %
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||T1||/||T2|| : 5.6399
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 6 3 | 1 1 | 15 | | 0.678853 |
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| 7 2 | 1 1 | 7 | | 0.678853 |
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+-----------------------------------------------------------------------------+
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| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | 0.038062 |
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| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | 0.035734 |
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| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.035734 |
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| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.038062 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9629
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Printed all single excitations greater than 0.196928
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Printed all double excitations greater than 0.034917
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Analysis of the Coupled Cluster Excitation Vector Number : 3
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-------------------------------------------------------------
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Excitation Energy : 32.4522 eV
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CC_PRAM:Overall Contribution of the Different Components
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--------------------------------------------------------
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Single Excitation Contribution : 97.6859 %
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Double Excitation Contribution : 2.3141 %
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||T1||/||T2|| : 6.4972
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 4 5 | 1 1 | 23 | | 0.986522 |
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+-----------------------------------------------------------------------------+
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| 7 3 3 2 | 8 6 1 1 | 44 12 | 671 | -0.037200 |
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| 1 2 5 3 | 13 2 1 1 | 57 15 | 855 | -0.037200 |
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| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.039794 |
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| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.032655 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9893
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Printed all single excitations greater than 0.197672
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Printed all double excitations greater than 0.030424
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*******************************************************************************
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--------------------------
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Symmetry class Nr.: 8
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Multiplicity : 3
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--------------------------
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Length of Excitation vectors in this class is: 11427
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Converging for 3 roots.
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Start vector guessed from diagonal
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... selected element no. 7
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Start vector guessed from diagonal
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... selected element no. 15
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Start vector guessed from diagonal
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... selected element no. 23
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SYMMETRY CLASS NR. 8
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MULTIPLICITY 3
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CC2 right excitation energies:
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====================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.9922368897 27.0001392318
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2 1.0165968093 27.6630063652
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3 1.1738157212 31.9411505815
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Total excited state energies for states of symmetry/spin 8 3
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Excitation no. Energy (Hartree)
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-------------------------------------
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@@ 8 1 -105.224350445883161
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@@ 8 2 -105.199990526217732
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@@ 8 3 -105.042771614333873
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 27.0001 eV
|
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|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
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--------------------------------------------------------
|
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|
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|
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Single Excitation Contribution : 99.1289 %
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Double Excitation Contribution (+/-): 0.2669 % / 0.6042 %
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||T1||/||T2|| : 10.6675
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
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| 6 3 | 1 1 | 15 | | 0.668886 |
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| 7 2 | 1 1 | 7 | | 0.668886 |
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+-----------------------------------------------------------------------------+
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| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004611 |
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| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.003959 |
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| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.003959 |
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| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004611 |
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| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011944 |
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| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008097 |
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| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.004303 |
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| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.004355 |
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| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004097 |
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| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.008531 |
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| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.005559 |
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| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.004340 |
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| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.004125 |
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| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006815 |
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| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.005464 |
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| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004104 |
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| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.005544 |
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| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004104 |
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| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.007953 |
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| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.012743 |
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| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004856 |
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| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.005378 |
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| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006741 |
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| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.003856 |
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| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004427 |
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| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004303 |
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| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004355 |
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| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004097 |
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| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.004340 |
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| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.004125 |
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| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006815 |
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| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005464 |
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| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.008531 |
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| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005559 |
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| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.005544 |
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| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.007953 |
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| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.012743 |
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| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004856 |
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| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006741 |
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| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.003856 |
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| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | -0.004427 |
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| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.005378 |
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| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005760 |
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| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005529 |
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| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004156 |
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| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004686 |
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| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006544 |
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| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005874 |
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| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.017567 |
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| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006638 |
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| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007705 |
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| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.014353 |
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| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016707 |
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| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010093 |
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| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.012505 |
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| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.015392 |
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| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005541 |
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| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007884 |
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| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006818 |
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| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008269 |
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| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007744 |
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| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008447 |
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| 6 1 3 1 | 4 1 1 2 | 18 14 | (+) 4694 | 0.003853 |
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| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004756 |
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| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.015494 |
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| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.008944 |
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| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007097 |
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| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.005968 |
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| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004407 |
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| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.003815 |
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| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.005968 |
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| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005760 |
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| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005529 |
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| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.004156 |
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| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.004686 |
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| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.006544 |
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| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005874 |
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| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011944 |
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| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.015392 |
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| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005541 |
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| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.008097 |
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| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007884 |
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| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.014353 |
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| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016707 |
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| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.010093 |
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| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.012505 |
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| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.017567 |
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| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006638 |
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| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007705 |
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| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.015494 |
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| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006818 |
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| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008269 |
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| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007744 |
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| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.008447 |
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| 4 2 5 2 | 3 5 1 1 | 25 31 | (+) 5126 | 0.003853 |
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| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004756 |
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| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.008944 |
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| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.007097 |
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| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | -0.004407 |
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| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | -0.003815 |
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+=============================================================================+
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|
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Norm of Printed Amplitude Vector : 0.9494
|
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|
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Printed all single excitations greater than 0.199127
|
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|
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Printed all double excitations greater than 0.003733
|
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|
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 2
|
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-------------------------------------------------------------
|
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|
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Excitation Energy : 27.6630 eV
|
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|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
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--------------------------------------------------------
|
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|
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|
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|
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Single Excitation Contribution : 98.9459 %
|
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|
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Double Excitation Contribution (+/-): 0.3136 % / 0.7406 %
|
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|
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||T1||/||T2|| : 9.6883
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|
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Norm of Total Amplitude Vector : 1.0000
|
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|
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|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
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| 6 3 | 1 1 | 15 | | -0.682841 |
|
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| 7 2 | 1 1 | 7 | | 0.682841 |
|
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+-----------------------------------------------------------------------------+
|
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| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | 0.004387 |
|
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| 5 3 1 2 | 4 6 2 1 | 18 12 | (-) 645 | 0.004796 |
|
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| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | -0.004189 |
|
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| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004189 |
|
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| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004387 |
|
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| 6 2 2 3 | 3 2 1 1 | 31 15 | (-) 829 | -0.004796 |
|
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| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.012525 |
|
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| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.008882 |
|
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| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | 0.004450 |
|
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| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | -0.004587 |
|
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| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | 0.004289 |
|
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| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | 0.007161 |
|
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| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | -0.005659 |
|
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| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.013333 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | -0.006542 |
|
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| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006867 |
|
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| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | -0.007161 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | -0.005659 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.006571 |
|
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| 5 3 2 1 | 13 2 1 1 | 29 2 | (-) 1380 | -0.004753 |
|
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| 8 3 3 1 | 1 1 1 1 | 31 1 | (+) 1342 | -0.011468 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | 0.010547 |
|
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| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | 0.006571 |
|
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| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | -0.009164 |
|
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| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.013276 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.005054 |
|
||
| 5 1 2 3 | 8 1 1 1 | 24 18 | (-) 2015 | -0.004647 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006849 |
|
||
| 8 1 3 3 | 1 3 1 1 | 31 20 | (+) 2102 | -0.004677 |
|
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| 2 1 5 3 | 2 12 1 1 | 35 29 | (-) 2466 | -0.004647 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.004450 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004587 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004289 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.013333 |
|
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| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.006542 |
|
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| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.006867 |
|
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| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007161 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.005659 |
|
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| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.007161 |
|
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| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.005659 |
|
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| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.010547 |
|
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| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.009164 |
|
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| 5 2 3 1 | 10 2 1 1 | 29 2 | (-) 2900 | 0.004753 |
|
||
| 7 1 1 2 | 7 7 2 1 | 15 21 | (-) 3646 | 0.004647 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | 0.013276 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | -0.005054 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | -0.006849 |
|
||
| 5 1 3 2 | 6 9 1 1 | 25 23 | (+) 3736 | 0.004677 |
|
||
| 3 1 5 2 | 3 2 1 1 | 36 16 | (-) 3467 | 0.004647 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.006054 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005778 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.004387 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.004796 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.006843 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.006125 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.018407 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006889 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.008029 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.015141 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.017773 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.010557 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.013150 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016815 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.006481 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.008285 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.007041 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008574 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.008097 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008859 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004919 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.016418 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.009531 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.007293 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006325 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | (-) 4743 | -0.004791 |
|
||
| 6 1 3 1 | 5 4 1 2 | 19 17 | (-) 4770 | -0.004266 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | 0.006325 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | 0.006054 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | -0.005778 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | -0.004387 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | -0.004796 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | 0.006843 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | -0.006125 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | -0.012525 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | 0.016815 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | -0.006481 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | 0.008882 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | -0.008285 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | -0.015141 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | 0.017773 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | -0.010557 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | 0.013150 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | 0.018407 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | -0.006889 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | -0.008029 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | 0.016418 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | -0.007041 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | 0.008574 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | 0.008097 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | -0.008859 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | 0.004919 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | -0.009531 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | -0.007293 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | (-) 5175 | 0.004791 |
|
||
| 8 3 1 3 | 1 2 1 1 | 1 35 | (-) 5202 | 0.004266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.004107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1400 % / 0.4888 %
|
||
|
||
||T1||/||T2|| : 12.5713
|
||
|
||
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 | 23 | | 0.984360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 8 6 1 1 | 44 12 | (-) 671 | -0.018129 |
|
||
| 1 2 5 3 | 13 2 1 1 | 57 15 | (-) 855 | -0.018129 |
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | (-) 1016 | 0.016744 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.015966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.199370
|
||
|
||
|
||
Printed all double excitations greater than 0.015859
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.2165873355423713
|
||
Iter. 1: Coupled cluster CCSD energy : -106.2250956263438866
|
||
Iter. 2: Coupled cluster CCSD energy : -106.2285034655583615
|
||
Iter. 3: Coupled cluster CCSD energy : -106.2284812258256608
|
||
Iter. 4: Coupled cluster CCSD energy : -106.2284763581065619
|
||
Iter. 5: Coupled cluster CCSD energy : -106.2284805233898624
|
||
Iter. 6: Coupled cluster CCSD energy : -106.2284802792410972
|
||
Iter. 7: Coupled cluster CCSD energy : -106.2284803382324156
|
||
Iter. 8: Coupled cluster CCSD energy : -106.2284803563000963
|
||
Iter. 9: Coupled cluster CCSD energy : -106.2284803502393231
|
||
|
||
CCSD energy converged to within 0.10D-07 is -106.228480350239
|
||
Final 2-norm of the CC vector function: 2.62542282D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.9216706147
|
||
|
||
Total RSTAR energy: -106.2165873355
|
||
|
||
Total CCSD energy: -106.2284803502
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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 0.6927760139 18.8513942857
|
||
2 0.7124983279 19.3880657490
|
||
3 0.8031827373 21.8557140566
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.535704336339904
|
||
@@ 1 2 -105.515982022354748
|
||
@@ 1 3 -105.425297612899442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2476 %
|
||
|
||
Double Excitation Contribution : 3.7524 %
|
||
|
||
||T1||/||T2|| : 5.0645
|
||
|
||
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 | 14 | | -0.390932 |
|
||
| 1 1 | 2 2 | 15 | | 0.234631 |
|
||
| 5 5 | 1 1 | 41 | | 0.863922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.043561 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.041259 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.061174 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.040533 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.040533 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.040891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196212
|
||
|
||
Printed all double excitations greater than 0.038742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9840 %
|
||
|
||
Double Excitation Contribution : 4.0160 %
|
||
|
||
||T1||/||T2|| : 4.8888
|
||
|
||
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 | 14 | | 0.881092 |
|
||
| 5 5 | 1 1 | 41 | | 0.394889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.065391 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.082035 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.045123 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.045143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195943
|
||
|
||
Printed all double excitations greater than 0.040080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3723 %
|
||
|
||
Double Excitation Contribution : 4.6277 %
|
||
|
||
||T1||/||T2|| : 4.5397
|
||
|
||
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 | 15 | | 0.935358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.093896 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.058750 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.051799 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.044614 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.044614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.195318
|
||
|
||
Printed all double excitations greater than 0.043024
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
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 0.6011038807 16.3568686481
|
||
2 0.6872923986 18.7021775228
|
||
3 0.7843184278 21.3423900826
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.627376469527960
|
||
@@ 1 2 -105.541187951641419
|
||
@@ 1 3 -105.444161922411482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1900 % / 0.4164 %
|
||
|
||
||T1||/||T2|| : 12.8024
|
||
|
||
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 | 14 | | 0.664009 |
|
||
| 5 5 | 1 1 | 41 | | 0.703421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.020359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199393
|
||
|
||
|
||
Printed all double excitations greater than 0.015575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6430 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3227 % / 1.0343 %
|
||
|
||
||T1||/||T2|| : 8.5259
|
||
|
||
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 | 14 | | 0.717393 |
|
||
| 1 1 | 2 2 | 15 | | -0.318750 |
|
||
| 5 5 | 1 1 | 41 | | -0.602086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.039815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198638
|
||
|
||
|
||
Printed all double excitations greater than 0.023298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3007 % / 1.0722 %
|
||
|
||
||T1||/||T2|| : 8.4760
|
||
|
||
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 | 15 | | 0.918668 |
|
||
| 5 5 | 1 1 | 41 | | -0.334745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.030418 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.040819 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.026113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.198622
|
||
|
||
|
||
Printed all double excitations greater than 0.023434
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.6474204848 17.6172075575
|
||
2 0.6707206033 18.2512360338
|
||
3 1.0555416918 28.7227505247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.581059865430419
|
||
@@ 2 2 -105.557759746944896
|
||
@@ 2 3 -105.172938658457142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1875 %
|
||
|
||
Double Excitation Contribution : 3.8125 %
|
||
|
||
||T1||/||T2|| : 5.0229
|
||
|
||
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 | 31 | | 0.961267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.051818 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.049251 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064886 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.046976 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.044983 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.042219 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.053573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7686 %
|
||
|
||
Double Excitation Contribution : 4.2314 %
|
||
|
||
||T1||/||T2|| : 4.7574
|
||
|
||
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 | 8 | | 0.958048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.094482 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054726 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.042451 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.043899 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195723
|
||
|
||
Printed all double excitations greater than 0.041141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6858 %
|
||
|
||
Double Excitation Contribution : 4.3142 %
|
||
|
||
||T1||/||T2|| : 4.7095
|
||
|
||
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 | 15 | | 0.960215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.061925 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.057297 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.043842 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.055478 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044576 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.042433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.195638
|
||
|
||
Printed all double excitations greater than 0.041541
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.5672195085 15.4348279769
|
||
2 0.6592370489 17.9387526243
|
||
3 1.0330204008 28.1099150223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.661260841751314
|
||
@@ 2 2 -105.569243301294293
|
||
@@ 2 3 -105.195459949461380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 0.6222 %
|
||
|
||
||T1||/||T2|| : 11.4513
|
||
|
||
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 | 8 | | -0.247718 |
|
||
| 6 5 | 1 1 | 31 | | 0.935592 |
|
||
| 6 5 | 2 1 | 32 | | -0.225931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.018845 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022679 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.018012 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019918 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.020500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2804 % / 0.9894 %
|
||
|
||
||T1||/||T2|| : 8.8176
|
||
|
||
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 | 8 | | 0.956686 |
|
||
| 6 5 | 1 1 | 31 | | 0.230013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030345 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028878 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.023564 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.022538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 0.9545 %
|
||
|
||
||T1||/||T2|| : 8.8653
|
||
|
||
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 | 15 | | 0.783950 |
|
||
| 6 5 | 2 1 | 32 | | -0.572199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.023901 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.042073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022418
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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 0.6474204849 17.6172075598
|
||
2 0.6707206035 18.2512360391
|
||
3 1.0555416919 28.7227505268
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.581059865346376
|
||
@@ 3 2 -105.557759746750051
|
||
@@ 3 3 -105.172938658380545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1875 %
|
||
|
||
Double Excitation Contribution : 3.8125 %
|
||
|
||
||T1||/||T2|| : 5.0229
|
||
|
||
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 | 31 | | 0.961267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.051818 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.049251 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.064886 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.042219 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.046976 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.044983 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.053573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.196150
|
||
|
||
Printed all double excitations greater than 0.039051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2512 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7686 %
|
||
|
||
Double Excitation Contribution : 4.2314 %
|
||
|
||
||T1||/||T2|| : 4.7574
|
||
|
||
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 | 8 | | 0.958049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.094482 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.054726 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.042451 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.043909 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.043899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195723
|
||
|
||
Printed all double excitations greater than 0.041141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.7228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6858 %
|
||
|
||
Double Excitation Contribution : 4.3142 %
|
||
|
||
||T1||/||T2|| : 4.7095
|
||
|
||
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 | 18 | | 0.960215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.057297 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.055478 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.061925 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.043842 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.044576 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.042433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.195638
|
||
|
||
Printed all double excitations greater than 0.041541
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
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 0.5672195085 15.4348279768
|
||
2 0.6592370492 17.9387526299
|
||
3 1.0330204009 28.1099150243
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.661260841751940
|
||
@@ 3 2 -105.569243301088690
|
||
@@ 3 3 -105.195459949388251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1346 % / 0.6222 %
|
||
|
||
||T1||/||T2|| : 11.4513
|
||
|
||
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 | 8 | | -0.247718 |
|
||
| 7 5 | 1 1 | 31 | | 0.935592 |
|
||
| 7 5 | 2 1 | 32 | | -0.225931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.018845 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.022679 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019918 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.018012 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.020500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199242
|
||
|
||
|
||
Printed all double excitations greater than 0.017399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9388 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2804 % / 0.9894 %
|
||
|
||
||T1||/||T2|| : 8.8176
|
||
|
||
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 | 8 | | 0.956686 |
|
||
| 7 5 | 1 1 | 31 | | 0.230013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.030345 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.028878 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.023564 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.025083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.022538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 0.9545 %
|
||
|
||
||T1||/||T2|| : 8.8653
|
||
|
||
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 | 18 | | 0.783950 |
|
||
| 7 5 | 2 1 | 32 | | -0.572199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.023901 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.042073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
|
||
Printed all double excitations greater than 0.022418
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0421588733 28.3585855098
|
||
2 1.0453868362 28.4464228485
|
||
3 1.2039914862 32.7622749175
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.186321476914983
|
||
@@ 4 2 -105.183093514016321
|
||
@@ 4 3 -105.024488864004383
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9971 %
|
||
|
||
Double Excitation Contribution : 4.0029 %
|
||
|
||
||T1||/||T2|| : 4.8972
|
||
|
||
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 | 14 | | 0.691077 |
|
||
| 3 2 | 1 1 | 7 | | 0.691077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.042016 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045492 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.041477 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.045492 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.041477 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.042016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.195956
|
||
|
||
Printed all double excitations greater than 0.040014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9341 %
|
||
|
||
Double Excitation Contribution : 4.0659 %
|
||
|
||
||T1||/||T2|| : 4.8574
|
||
|
||
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 | 14 | | -0.690962 |
|
||
| 3 2 | 1 1 | 7 | | 0.690962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.045163 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.041593 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.045163 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.041592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4119 %
|
||
|
||
Double Excitation Contribution : 6.5881 %
|
||
|
||
||T1||/||T2|| : 3.7655
|
||
|
||
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 | 4 | | 0.962147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.078966 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | 1620 | 0.062528 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.105569 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.055221 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.055221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.193300
|
||
|
||
Printed all double excitations greater than 0.051335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0288486695 27.9963964386
|
||
2 1.0468571416 28.4864318935
|
||
3 1.1954478998 32.5297921039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.199631680777699
|
||
@@ 4 2 -105.181623208620167
|
||
@@ 4 3 -105.033032450460070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7726 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2961 % / 0.9313 %
|
||
|
||
||T1||/||T2|| : 8.9707
|
||
|
||
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 | 14 | | 0.698979 |
|
||
| 3 2 | 1 1 | 7 | | 0.698979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023429 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.023429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6691 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3039 % / 1.0270 %
|
||
|
||
||T1||/||T2|| : 8.6101
|
||
|
||
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 | 14 | | -0.700769 |
|
||
| 3 2 | 1 1 | 7 | | 0.700769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.023421 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.023421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198665
|
||
|
||
|
||
Printed all double excitations greater than 0.023073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2236 % / 1.0007 %
|
||
|
||
||T1||/||T2|| : 8.9821
|
||
|
||
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 | 4 | | 0.986971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.027549 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.025313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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 0.6574322602 17.8896418253
|
||
2 0.7003916722 19.0586268903
|
||
3 0.7760080765 21.1162539184
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.571048090003899
|
||
@@ 5 2 -105.528088678016786
|
||
@@ 5 3 -105.452472273784679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8712 %
|
||
|
||
Double Excitation Contribution : 4.1288 %
|
||
|
||
||T1||/||T2|| : 4.8187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.931489 |
|
||
| 5 1 | 1 2 | 15 | | 0.268607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.048310 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.059849 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.101357 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.041340 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.041340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195828
|
||
|
||
Printed all double excitations greater than 0.040639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2931 %
|
||
|
||
Double Excitation Contribution : 4.7069 %
|
||
|
||
||T1||/||T2|| : 4.4995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.248746 |
|
||
| 1 5 | 2 1 | 46 | | 0.476120 |
|
||
| 5 1 | 1 2 | 15 | | 0.811226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.063712 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.057763 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.089418 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.053574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195236
|
||
|
||
Printed all double excitations greater than 0.043391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7788 %
|
||
|
||
Double Excitation Contribution : 4.2212 %
|
||
|
||
||T1||/||T2|| : 4.7634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.854344 |
|
||
| 5 1 | 1 2 | 15 | | -0.451370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.042045 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.042045 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.091860 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.046365 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.052153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195733
|
||
|
||
Printed all double excitations greater than 0.041091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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 0.5939468676 16.1621164139
|
||
2 0.6872536343 18.7011226922
|
||
3 0.7656303163 20.8338607003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.634533482665617
|
||
@@ 5 2 -105.541226715956427
|
||
@@ 5 3 -105.462850033916382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1221 % / 0.4795 %
|
||
|
||
||T1||/||T2|| : 12.8547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.857403 |
|
||
| 5 1 | 1 2 | 15 | | 0.464456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004360 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003146 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003489 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004118 |
|
||
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003283 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007699 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006405 |
|
||
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003199 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.003978 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.006858 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003452 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006047 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.008071 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.004774 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008217 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.008735 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004640 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003542 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.008735 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004640 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.009150 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.003587 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.009261 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.006990 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003845 |
|
||
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003331 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.004848 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.005859 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.011063 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.008632 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.014643 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004330 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005497 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.004848 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.005859 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.011063 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.006990 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.008632 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.014643 |
|
||
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003331 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004330 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005497 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003845 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.010559 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004304 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.010559 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004304 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.010739 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.014035 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009644 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004274 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.003630 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004289 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009150 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006371 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006804 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.003879 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004196 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.009473 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003692 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007493 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.006958 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.007905 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004229 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003327 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.007506 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008175 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.008692 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.003963 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.004557 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005267 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005339 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.009678 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.007620 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.007729 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003573 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.008765 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003514 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004489 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004030 |
|
||
| 5 6 2 5 | 5 6 1 1 | 21 36 | (-) 4499 | 0.003116 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004381 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005339 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004229 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.007506 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003327 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008175 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.008692 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.003963 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.004557 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005267 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.009678 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.007620 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.007729 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003573 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005339 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.008765 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003514 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004489 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004030 |
|
||
| 5 7 3 5 | 5 6 1 1 | 24 36 | (-) 6022 | 0.003116 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004381 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005339 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004381 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199398
|
||
|
||
|
||
Printed all double excitations greater than 0.003102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2240 % / 0.9518 %
|
||
|
||
||T1||/||T2|| : 9.1676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.460369 |
|
||
| 1 5 | 2 1 | 46 | | 0.559052 |
|
||
| 5 1 | 1 2 | 15 | | 0.675510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.031685 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.027313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198821
|
||
|
||
|
||
Printed all double excitations greater than 0.021687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2754 % / 1.0579 %
|
||
|
||
||T1||/||T2|| : 8.6024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.807253 |
|
||
| 5 1 | 1 2 | 15 | | -0.540890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.036555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
|
||
Printed all double excitations greater than 0.023094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.6208277471 16.8935823550
|
||
2 0.6585505243 17.9200713381
|
||
3 1.0995670015 29.9207401436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.607652603123128
|
||
@@ 6 2 -105.569929825948691
|
||
@@ 6 3 -105.128913348695860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9337 %
|
||
|
||
Double Excitation Contribution : 4.0663 %
|
||
|
||
||T1||/||T2|| : 4.8572
|
||
|
||
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 | 34 | | 0.800228 |
|
||
| 6 1 | 1 2 | 9 | | -0.556794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.053055 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.063140 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.044240 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.059715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2572 %
|
||
|
||
Double Excitation Contribution : 3.7428 %
|
||
|
||
||T1||/||T2|| : 5.0713
|
||
|
||
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 | 34 | | 0.567181 |
|
||
| 6 1 | 1 2 | 9 | | 0.777952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.045400 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.041251 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.061809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.196221
|
||
|
||
Printed all double excitations greater than 0.038693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8737 %
|
||
|
||
Double Excitation Contribution : 5.1263 %
|
||
|
||
||T1||/||T2|| : 4.3020
|
||
|
||
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 | 17 | | 0.813285 |
|
||
| 6 1 | 2 2 | 10 | | 0.506697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054088 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.060259 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.071653 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.060563 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.054788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194806
|
||
|
||
Printed all double excitations greater than 0.045283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.5931842523 16.1413645955
|
||
2 0.6418395011 17.4653412666
|
||
3 1.0745975540 29.2412869132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.635296097980543
|
||
@@ 6 2 -105.586640849102622
|
||
@@ 6 3 -105.153882796230548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.7229 %
|
||
|
||
||T1||/||T2|| : 10.5496
|
||
|
||
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 | 34 | | -0.537270 |
|
||
| 6 1 | 1 2 | 9 | | 0.811417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.026476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 0.8928 %
|
||
|
||
||T1||/||T2|| : 9.5252
|
||
|
||
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 | 34 | | 0.831528 |
|
||
| 6 1 | 1 2 | 9 | | 0.511923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.023711 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.034319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2660 % / 1.2200 %
|
||
|
||
||T1||/||T2|| : 8.1422
|
||
|
||
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 | 17 | | -0.385207 |
|
||
| 6 1 | 1 2 | 9 | | 0.227482 |
|
||
| 6 1 | 2 2 | 10 | | 0.873078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.049027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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 0.6208277472 16.8935823571
|
||
2 0.6585505244 17.9200713403
|
||
3 1.0995670016 29.9207401463
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.607652603045437
|
||
@@ 7 2 -105.569929825870560
|
||
@@ 7 3 -105.128913348597351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9337 %
|
||
|
||
Double Excitation Contribution : 4.0663 %
|
||
|
||
||T1||/||T2|| : 4.8572
|
||
|
||
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 | 34 | | 0.800228 |
|
||
| 7 1 | 1 2 | 9 | | -0.556794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.053055 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.063140 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.044240 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.059715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2572 %
|
||
|
||
Double Excitation Contribution : 3.7428 %
|
||
|
||
||T1||/||T2|| : 5.0713
|
||
|
||
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 | 34 | | 0.567181 |
|
||
| 7 1 | 1 2 | 9 | | 0.777952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.041251 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.045400 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.061809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.196221
|
||
|
||
Printed all double excitations greater than 0.038693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8737 %
|
||
|
||
Double Excitation Contribution : 5.1263 %
|
||
|
||
||T1||/||T2|| : 4.3020
|
||
|
||
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 | 20 | | 0.813285 |
|
||
| 7 1 | 2 2 | 10 | | 0.506697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.054088 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.060259 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.060563 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.054788 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.071653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194806
|
||
|
||
Printed all double excitations greater than 0.045283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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 0.5931842522 16.1413645952
|
||
2 0.6418395013 17.4653412701
|
||
3 1.0745975541 29.2412869149
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.635296097990889
|
||
@@ 7 2 -105.586640848972152
|
||
@@ 7 3 -105.153882796167323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1677 % / 0.7229 %
|
||
|
||
||T1||/||T2|| : 10.5496
|
||
|
||
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 | 34 | | -0.537270 |
|
||
| 7 1 | 1 2 | 9 | | 0.811417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.026476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1974 % / 0.8928 %
|
||
|
||
||T1||/||T2|| : 9.5252
|
||
|
||
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 | 34 | | 0.831528 |
|
||
| 7 1 | 1 2 | 9 | | 0.511923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.023711 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.034319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.2413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2660 % / 1.2200 %
|
||
|
||
||T1||/||T2|| : 8.1422
|
||
|
||
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 | 20 | | -0.385207 |
|
||
| 7 1 | 1 2 | 9 | | 0.227482 |
|
||
| 7 1 | 2 2 | 10 | | 0.873078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.049027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198508
|
||
|
||
|
||
Printed all double excitations greater than 0.024380
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0124952397 27.5513969783
|
||
2 1.0145015980 27.6059927655
|
||
3 1.1849962336 32.2453878004
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.215985110535883
|
||
@@ 8 2 -105.213978752215311
|
||
@@ 8 3 -105.043484116617520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8472 %
|
||
|
||
Double Excitation Contribution : 4.1528 %
|
||
|
||
||T1||/||T2|| : 4.8042
|
||
|
||
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 | 15 | | 0.673137 |
|
||
| 7 2 | 1 1 | 7 | | 0.673137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.050156 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.050156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.195803
|
||
|
||
Printed all double excitations greater than 0.040757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7407 %
|
||
|
||
Double Excitation Contribution : 3.2593 %
|
||
|
||
||T1||/||T2|| : 5.4481
|
||
|
||
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 | 15 | | 0.673781 |
|
||
| 7 2 | 1 1 | 7 | | -0.673781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | 645 | 0.011456 |
|
||
| 5 3 1 2 | 5 6 2 1 | 19 12 | 646 | -0.007967 |
|
||
| 5 3 1 2 | 7 6 2 1 | 21 12 | 648 | 0.009789 |
|
||
| 5 3 1 2 | 13 6 2 1 | 27 12 | 654 | 0.007755 |
|
||
| 6 3 2 2 | 3 6 1 1 | 31 12 | 658 | 0.008213 |
|
||
| 6 3 2 2 | 4 6 1 1 | 32 12 | 659 | -0.008858 |
|
||
| 6 3 2 2 | 6 6 1 1 | 34 12 | 661 | 0.007755 |
|
||
| 7 3 3 2 | 2 6 1 1 | 38 12 | 665 | 0.010307 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | 682 | 0.009067 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | 859 | -0.009067 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | 829 | -0.011456 |
|
||
| 6 2 2 3 | 4 2 1 1 | 32 15 | 830 | 0.007967 |
|
||
| 6 2 2 3 | 6 2 1 1 | 34 15 | 832 | -0.009789 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | 835 | -0.008213 |
|
||
| 7 2 3 3 | 2 2 1 1 | 38 15 | 836 | 0.008858 |
|
||
| 7 2 3 3 | 4 2 1 1 | 40 15 | 838 | -0.007755 |
|
||
| 1 2 5 3 | 3 2 1 1 | 47 15 | 845 | -0.007755 |
|
||
| 1 2 5 3 | 7 2 1 1 | 51 15 | 849 | -0.010307 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 1312 | 0.007874 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | 1319 | -0.009227 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | 1320 | 0.008911 |
|
||
| 6 3 1 1 | 2 1 2 1 | 10 1 | 1321 | 0.008061 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | 1323 | 0.008487 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | 1326 | 0.019258 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | 1327 | -0.013016 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | 1364 | -0.007733 |
|
||
| 6 3 1 1 | 2 2 1 2 | 2 9 | 1633 | 0.007666 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 9 | 1634 | 0.007305 |
|
||
| 6 3 1 1 | 4 2 1 2 | 4 9 | 1635 | -0.011618 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | 1647 | -0.014526 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | 1684 | 0.016824 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | 1331 | -0.019258 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | 1335 | -0.013016 |
|
||
| 5 3 2 1 | 2 2 1 1 | 18 2 | 1369 | 0.007733 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | 1342 | 0.011962 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | 1343 | -0.021677 |
|
||
| 8 3 3 1 | 3 1 1 1 | 33 1 | 1344 | -0.007802 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | 1630 | 0.011618 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | 1950 | -0.009450 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | 1988 | 0.010666 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | 2482 | -0.014391 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | 2483 | 0.009473 |
|
||
| 2 1 5 3 | 2 1 1 1 | 35 18 | 2026 | 0.014391 |
|
||
| 2 1 5 3 | 3 1 1 1 | 36 18 | 2027 | -0.009473 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | 2634 | -0.011919 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 2832 | -0.007874 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | 2839 | 0.009227 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | 2840 | -0.008911 |
|
||
| 7 2 1 1 | 2 1 2 1 | 10 1 | 2841 | -0.008061 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | 2843 | -0.008487 |
|
||
| 7 2 1 1 | 7 2 2 1 | 15 2 | 2886 | 0.007733 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 9 | 3152 | -0.011618 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | 3163 | -0.011618 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | 3167 | 0.014526 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | 3204 | -0.016824 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | 2848 | -0.019258 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | 2852 | -0.013016 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | 2859 | -0.019258 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | 2860 | 0.013016 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | 2862 | -0.011962 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | 2863 | 0.021677 |
|
||
| 5 2 3 1 | 14 1 1 1 | 33 1 | 2864 | 0.007802 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | 2897 | 0.007733 |
|
||
| 3 2 5 1 | 6 1 1 2 | 39 8 | 3150 | -0.007666 |
|
||
| 3 2 5 1 | 7 1 1 2 | 40 8 | 3151 | -0.007305 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | 3584 | 0.009450 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | 3622 | -0.010666 |
|
||
| 5 1 3 2 | 10 7 1 1 | 29 21 | 3660 | 0.014391 |
|
||
| 5 1 3 2 | 11 7 1 1 | 30 21 | 3661 | -0.009473 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | 3470 | 0.014391 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | 3471 | -0.009473 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | 4154 | 0.011919 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | 4677 | 0.008556 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | 4678 | -0.011456 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | 4679 | 0.010240 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | 4682 | -0.007967 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.034640 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | 4703 | 0.015777 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | 4704 | 0.014750 |
|
||
| 8 1 1 1 | 1 2 2 2 | 4 15 | 4705 | 0.007755 |
|
||
| 8 1 1 1 | 2 2 2 2 | 5 15 | 4706 | 0.007872 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.034726 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | 4690 | -0.025876 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | 4709 | -0.027561 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | 4710 | 0.010961 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | 4711 | 0.014511 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | 4712 | -0.007755 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | 4691 | -0.009789 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | 4692 | -0.017174 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | 4693 | 0.018176 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | 4694 | -0.009692 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.034712 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | 4717 | 0.019200 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | 4718 | 0.010307 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | 4719 | 0.017227 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | 4720 | -0.012981 |
|
||
| 6 1 3 1 | 3 3 1 2 | 17 16 | 4743 | -0.007681 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | 4676 | -0.008580 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | 5152 | 0.012981 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | 5108 | 0.008580 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | 5109 | -0.008556 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | 5110 | -0.011456 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | 5111 | -0.010240 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | 5114 | -0.007967 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | 5134 | 0.027561 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | 5135 | -0.010961 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | 5136 | -0.014511 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | 5137 | 0.007755 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.034726 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | 5122 | 0.025876 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | 5123 | -0.009789 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.034640 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | 5142 | -0.015777 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | 5143 | -0.014750 |
|
||
| 6 2 3 2 | 4 6 1 1 | 18 32 | 5144 | -0.007755 |
|
||
| 6 2 3 2 | 5 6 1 1 | 19 32 | 5145 | -0.007872 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.034712 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | 5124 | 0.017174 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | 5125 | -0.018176 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | 5126 | 0.009692 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | 5149 | -0.019200 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | 5150 | 0.010307 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | 5151 | -0.017227 |
|
||
| 4 2 5 2 | 2 7 1 1 | 24 33 | 5175 | 0.007681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.196714
|
||
|
||
Printed all double excitations greater than 0.007221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.2454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5649 %
|
||
|
||
Double Excitation Contribution : 4.4351 %
|
||
|
||
||T1||/||T2|| : 4.6419
|
||
|
||
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 | 23 | | 0.975301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 3 | 3 5 1 1 | 47 18 | 1016 | 0.049042 |
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.062905 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.062905 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | 5553 | 0.047275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.195515
|
||
|
||
Printed all double excitations greater than 0.042119
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
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 0.9909300281 26.9645777200
|
||
2 1.0119764422 27.5372797815
|
||
3 1.1655549644 31.7163639552
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.237550322133330
|
||
@@ 8 2 -105.216503907990742
|
||
@@ 8 3 -105.062925385800455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2254 % / 0.7118 %
|
||
|
||
||T1||/||T2|| : 10.2811
|
||
|
||
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 | 15 | | 0.667085 |
|
||
| 6 3 | 2 1 | 16 | | -0.200211 |
|
||
| 7 2 | 1 1 | 7 | | 0.667085 |
|
||
| 7 2 | 2 1 | 8 | | -0.200211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004282 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004185 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004185 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004282 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.009393 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.006799 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 1312 | -0.003934 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.004468 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004517 |
|
||
| 6 3 1 1 | 4 1 2 1 | 12 1 | (-) 1323 | -0.004227 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.009458 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006495 |
|
||
| 6 3 1 1 | 5 2 2 1 | 13 2 | (-) 1364 | 0.003998 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.007684 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.006443 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.006746 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006284 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004204 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.006394 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004204 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.010879 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005048 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.011988 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004076 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.006650 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004268 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.006923 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.004645 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005452 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 2832 | -0.003934 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.004468 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004517 |
|
||
| 7 2 1 1 | 4 1 2 1 | 12 1 | (-) 2843 | -0.004227 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005048 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.007684 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.006443 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.006746 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006284 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.009458 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006495 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.006394 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.010879 |
|
||
| 5 2 3 1 | 7 2 1 1 | 26 2 | (-) 2897 | 0.003998 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.011988 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004076 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.006923 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.004645 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.006650 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004268 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005452 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.004259 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.004230 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (+) 4678 | -0.003907 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.005861 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005384 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005092 |
|
||
| 8 1 1 1 | 3 1 2 2 | 6 14 | (-) 4682 | -0.003925 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.016331 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.006904 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007144 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.012932 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.016885 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.009050 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.012696 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.013622 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005479 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007155 |
|
||
| 7 1 2 1 | 5 2 1 2 | 11 15 | (-) 4712 | -0.003913 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.004876 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006185 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.008446 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007271 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.008884 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004791 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.016975 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.009403 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005269 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.008535 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006301 |
|
||
| 4 1 5 1 | 3 13 1 1 | 25 13 | (-) 4676 | -0.004200 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006301 |
|
||
| 7 2 2 2 | 1 5 1 1 | 7 31 | (-) 5108 | -0.004200 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.004259 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.004230 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (+) 5110 | 0.003907 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.005861 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005384 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005092 |
|
||
| 7 2 2 2 | 7 5 1 1 | 13 31 | (-) 5114 | 0.003925 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.009393 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.013622 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005479 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.006799 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007155 |
|
||
| 7 2 2 2 | 5 6 1 1 | 11 32 | (-) 5137 | -0.003913 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.012932 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.016885 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.009050 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.012696 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.004876 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.016331 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.006904 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007144 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.016975 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006185 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.008446 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007271 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.008884 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004791 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.009403 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005269 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.008535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.199061
|
||
|
||
|
||
Printed all double excitations greater than 0.003872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 1.0600 %
|
||
|
||
||T1||/||T2|| : 8.6136
|
||
|
||
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 | 15 | | -0.679797 |
|
||
| 7 2 | 1 1 | 7 | | 0.679797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.026654 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.026654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5618 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1294 % / 1.3088 %
|
||
|
||
||T1||/||T2|| : 8.2783
|
||
|
||
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 | 23 | | 0.981106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.038428 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.038428 |
|
||
| 8 5 1 5 | 2 9 1 1 | 2 49 | (-) 5553 | -0.024254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198557
|
||
|
||
|
||
Printed all double excitations greater than 0.023985
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.2284803502393231
|
||
Iter. 1: Coupled cluster CC3 energy : -106.2356811758541824
|
||
Iter. 2: Coupled cluster CC3 energy : -106.2358579622521262
|
||
Iter. 3: Coupled cluster CC3 energy : -106.2359685728154943
|
||
Iter. 4: Coupled cluster CC3 energy : -106.2359787909222888
|
||
Iter. 5: Coupled cluster CC3 energy : -106.2359764616159339
|
||
Iter. 6: Coupled cluster CC3 energy : -106.2359766352558097
|
||
Iter. 7: Coupled cluster CC3 energy : -106.2359766969907753
|
||
Iter. 8: Coupled cluster CC3 energy : -106.2359766886503110
|
||
|
||
CC3 energy converged to within 0.10D-07 is -106.235976688650
|
||
Final 2-norm of the CC vector function: 3.05027460D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.9216706147
|
||
|
||
Total RSTAR energy: -106.2284803502
|
||
|
||
Total CC3 energy: -106.2359766887
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6915
|
||
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= 0.803183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6922188102 18.8362320015
|
||
2 0.7107143502 19.3395212465
|
||
3 0.8014531748 21.8086502649
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.543757878457654
|
||
@@ 1 2 -105.525262338461587
|
||
@@ 1 3 -105.434523513882127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4206 %
|
||
|
||
Double Excitation Contribution : 4.5794 %
|
||
|
||
||T1||/||T2|| : 4.5647
|
||
|
||
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 | 14 | | -0.404480 |
|
||
| 1 1 | 2 2 | 15 | | 0.233826 |
|
||
| 5 5 | 1 1 | 41 | | 0.853231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046867 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045793 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068666 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044527 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044527 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195367
|
||
|
||
Printed all double excitations greater than 0.042799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0882 %
|
||
|
||
Double Excitation Contribution : 4.9118 %
|
||
|
||
||T1||/||T2|| : 4.3999
|
||
|
||
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 | 14 | | 0.863732 |
|
||
| 5 5 | 1 1 | 41 | | 0.422941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076023 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095772 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048324 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.195026
|
||
|
||
Printed all double excitations greater than 0.044325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2018 %
|
||
|
||
Double Excitation Contribution : 5.7982 %
|
||
|
||
||T1||/||T2|| : 4.0307
|
||
|
||
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 | 15 | | 0.930600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.109678 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.068860 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057535 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048637 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.194115
|
||
|
||
Printed all double excitations greater than 0.048159
|
||
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= 0.801453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692217 18.836179
|
||
2 0.710712 19.339456
|
||
3 0.801452 21.808618
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.434524701039791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4206 %
|
||
|
||
Double Excitation Contribution : 4.5794 %
|
||
|
||
||T1||/||T2|| : 4.5647
|
||
|
||
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 | 14 | | -0.404496 |
|
||
| 1 1 | 2 2 | 15 | | 0.233828 |
|
||
| 5 5 | 1 1 | 41 | | 0.853223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046866 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045793 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068665 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044527 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044527 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195367
|
||
|
||
Printed all double excitations greater than 0.042799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0882 %
|
||
|
||
Double Excitation Contribution : 4.9118 %
|
||
|
||
||T1||/||T2|| : 4.3999
|
||
|
||
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 | 14 | | 0.863733 |
|
||
| 5 5 | 1 1 | 41 | | 0.422939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.076023 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095772 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048324 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.195026
|
||
|
||
Printed all double excitations greater than 0.044325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2018 %
|
||
|
||
Double Excitation Contribution : 5.7982 %
|
||
|
||
||T1||/||T2|| : 4.0307
|
||
|
||
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 | 15 | | 0.930600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | 119 | 0.109678 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.068860 |
|
||
| 1 5 5 1 | 2 1 1 2 | 46 15 | 4293 | 0.057535 |
|
||
| 1 6 5 2 | 2 2 1 1 | 46 30 | 4308 | -0.048637 |
|
||
| 1 7 5 3 | 2 2 1 1 | 46 38 | 4316 | -0.048637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.194115
|
||
|
||
Printed all double excitations greater than 0.048159
|
||
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= 0.710712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692209 18.835953
|
||
2 0.710694 19.338957
|
||
|
||
Converged root to diff. 0.000018 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.525283057644700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4448 %
|
||
|
||
Double Excitation Contribution : 4.5552 %
|
||
|
||
||T1||/||T2|| : 4.5775
|
||
|
||
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 | 14 | | -0.403600 |
|
||
| 1 1 | 2 2 | 15 | | 0.233813 |
|
||
| 5 5 | 1 1 | 41 | | 0.853786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046805 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045642 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068437 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044449 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044449 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.195392
|
||
|
||
Printed all double excitations greater than 0.042686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1152 %
|
||
|
||
Double Excitation Contribution : 4.8848 %
|
||
|
||
||T1||/||T2|| : 4.4127
|
||
|
||
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 | 14 | | 0.864765 |
|
||
| 5 5 | 1 1 | 41 | | 0.421135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 14 14 | 105 | 0.075714 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.095246 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | 4248 | 0.048205 |
|
||
| 1 1 5 5 | 1 1 1 1 | 45 45 | 4278 | 0.047711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195054
|
||
|
||
Printed all double excitations greater than 0.044203
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.692209
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.692209 18.835970
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -105.543767507447356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4492 %
|
||
|
||
Double Excitation Contribution : 4.5508 %
|
||
|
||
||T1||/||T2|| : 4.5798
|
||
|
||
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 | 14 | | -0.403622 |
|
||
| 1 1 | 2 2 | 15 | | 0.233835 |
|
||
| 5 5 | 1 1 | 41 | | 0.853795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | 834 | 0.046777 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | 835 | 0.045614 |
|
||
| 5 5 5 5 | 1 1 1 1 | 41 41 | 861 | 0.068386 |
|
||
| 6 5 2 1 | 2 1 1 2 | 30 15 | 3693 | -0.044432 |
|
||
| 7 5 3 1 | 2 1 1 2 | 38 15 | 3961 | -0.044432 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | 4323 | 0.044548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.195396
|
||
|
||
Printed all double excitations greater than 0.042665
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.784318
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6019191424 16.3790530478
|
||
2 0.6865781453 18.6827417022
|
||
3 0.7832764785 21.3140372001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.634057546227211
|
||
@@ 1 2 -105.549398543338754
|
||
@@ 1 3 -105.452700210114102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2420 % / 0.4807 %
|
||
|
||
||T1||/||T2|| : 11.7209
|
||
|
||
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 | 14 | | 0.667941 |
|
||
| 5 5 | 1 1 | 41 | | 0.699223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.017002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4146 % / 1.3130 %
|
||
|
||
||T1||/||T2|| : 7.5420
|
||
|
||
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 | 14 | | 0.707963 |
|
||
| 1 1 | 2 2 | 15 | | -0.314984 |
|
||
| 5 5 | 1 1 | 41 | | -0.612171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026609 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047514 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198265
|
||
|
||
|
||
Printed all double excitations greater than 0.026288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3803 % / 1.3534 %
|
||
|
||
||T1||/||T2|| : 7.5285
|
||
|
||
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 | 15 | | 0.918513 |
|
||
| 5 5 | 1 1 | 41 | | -0.331295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.036504 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.047597 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.028835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198259
|
||
|
||
|
||
Printed all double excitations greater than 0.026335
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.783276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601918 16.379018
|
||
2 0.686576 18.682675
|
||
3 0.783274 21.313973
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.452702569362231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2420 % / 0.4807 %
|
||
|
||
||T1||/||T2|| : 11.7209
|
||
|
||
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 | 14 | | 0.667942 |
|
||
| 5 5 | 1 1 | 41 | | 0.699222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.017002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2724 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4146 % / 1.3130 %
|
||
|
||
||T1||/||T2|| : 7.5421
|
||
|
||
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 | 14 | | 0.707962 |
|
||
| 1 1 | 2 2 | 15 | | -0.314985 |
|
||
| 5 5 | 1 1 | 41 | | -0.612172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026609 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047514 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198265
|
||
|
||
|
||
Printed all double excitations greater than 0.026288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3803 % / 1.3534 %
|
||
|
||
||T1||/||T2|| : 7.5285
|
||
|
||
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 | 15 | | 0.918513 |
|
||
| 5 5 | 1 1 | 41 | | -0.331294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | -0.036504 |
|
||
| 5 1 5 1 | 1 2 1 2 | 41 15 | (-) 835 | 0.047597 |
|
||
| 1 1 5 5 | 2 1 1 1 | 46 45 | (-) 4323 | -0.028835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.198259
|
||
|
||
|
||
Printed all double excitations greater than 0.026335
|
||
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= 0.686576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601870 16.377726
|
||
2 0.686573 18.682593
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.549403996465287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2403 % / 0.4790 %
|
||
|
||
||T1||/||T2|| : 11.7483
|
||
|
||
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 | 14 | | 0.667863 |
|
||
| 5 5 | 1 1 | 41 | | 0.699321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199279
|
||
|
||
|
||
Printed all double excitations greater than 0.016962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4118 % / 1.3043 %
|
||
|
||
||T1||/||T2|| : 7.5676
|
||
|
||
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 | 14 | | 0.708208 |
|
||
| 1 1 | 2 2 | 15 | | -0.315004 |
|
||
| 5 5 | 1 1 | 41 | | -0.611971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 15 14 | (-) 119 | 0.026478 |
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (-) 834 | 0.047246 |
|
||
| 1 5 5 1 | 1 1 1 2 | 45 15 | (-) 4248 | -0.026646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.198276
|
||
|
||
|
||
Printed all double excitations greater than 0.026201
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.601870
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.601831 16.376652
|
||
|
||
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -105.634145770125954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2391 % / 0.4778 %
|
||
|
||
||T1||/||T2|| : 11.7676
|
||
|
||
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 | 14 | | 0.667894 |
|
||
| 5 5 | 1 1 | 41 | | 0.699320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 41 14 | (+) 834 | 0.024143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199282
|
||
|
||
|
||
Printed all double excitations greater than 0.016935
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 1.055542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6477877289 17.6272007764
|
||
2 0.6698530832 18.2276296121
|
||
3 1.0531898855 28.6587546206
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.588188959792816
|
||
@@ 2 2 -105.566123605416706
|
||
@@ 2 3 -105.182786803142861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4058 %
|
||
|
||
Double Excitation Contribution : 4.5942 %
|
||
|
||
||T1||/||T2|| : 4.5570
|
||
|
||
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 | 31 | | 0.955227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058998 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.053076 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.054023 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048957 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046238 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6204 %
|
||
|
||
Double Excitation Contribution : 5.3796 %
|
||
|
||
||T1||/||T2|| : 4.1939
|
||
|
||
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 | 8 | | 0.953786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047914 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.194546
|
||
|
||
Printed all double excitations greater than 0.046388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4353 %
|
||
|
||
Double Excitation Contribution : 5.5647 %
|
||
|
||
||T1||/||T2|| : 4.1195
|
||
|
||
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 | 15 | | 0.954312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.073421 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.065632 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.051655 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.066580 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047179
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.053190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647786 17.627154
|
||
2 0.669851 18.227581
|
||
3 1.053188 28.658711
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.182788418350427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4058 %
|
||
|
||
Double Excitation Contribution : 4.5942 %
|
||
|
||
||T1||/||T2|| : 4.5570
|
||
|
||
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 | 31 | | 0.955226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058998 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.053076 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.054023 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048956 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.046238 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.060802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6204 %
|
||
|
||
Double Excitation Contribution : 5.3796 %
|
||
|
||
||T1||/||T2|| : 4.1939
|
||
|
||
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 | 8 | | 0.953780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047914 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.048174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.194546
|
||
|
||
Printed all double excitations greater than 0.046388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4353 %
|
||
|
||
Double Excitation Contribution : 5.5647 %
|
||
|
||
||T1||/||T2|| : 4.1195
|
||
|
||
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 | 15 | | 0.954312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 2 | 10 21 | 770 | 0.073421 |
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.065632 |
|
||
| 4 1 3 1 | 3 8 1 2 | 30 21 | 790 | 0.051655 |
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | 797 | 0.066580 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.054123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047179
|
||
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= 0.669851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647648 17.623408
|
||
2 0.669849 18.227513
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.566127893319745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4947 %
|
||
|
||
Double Excitation Contribution : 4.5053 %
|
||
|
||
||T1||/||T2|| : 4.6039
|
||
|
||
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 | 31 | | 0.955575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.058015 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.052657 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074824 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.053240 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048610 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.045884 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7677 %
|
||
|
||
Double Excitation Contribution : 5.2323 %
|
||
|
||
||T1||/||T2|| : 4.2558
|
||
|
||
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 | 8 | | 0.953537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.110729 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.063728 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.046615 |
|
||
| 8 1 3 5 | 1 4 1 1 | 31 48 | 4837 | -0.047573 |
|
||
| 2 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047805 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.194697
|
||
|
||
Printed all double excitations greater than 0.045748
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647643 17.623270
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -105.588333408870099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4988 %
|
||
|
||
Double Excitation Contribution : 4.5012 %
|
||
|
||
||T1||/||T2|| : 4.6061
|
||
|
||
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 | 31 | | 0.955596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | 1661 | 0.057972 |
|
||
| 4 5 3 5 | 1 4 1 1 | 28 44 | 1662 | -0.052633 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074759 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.053206 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.048595 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.045867 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | 3427 | 0.059940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.195447
|
||
|
||
Printed all double excitations greater than 0.042432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5684786639 15.4690913377
|
||
2 0.6588714478 17.9288041107
|
||
3 1.0312861509 28.0627236830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.667498024782049
|
||
@@ 2 2 -105.577105240862224
|
||
@@ 2 3 -105.204690537733484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
|
||
|
||
||T1||/||T2|| : 10.5104
|
||
|
||
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 | 8 | | -0.244344 |
|
||
| 6 5 | 1 1 | 31 | | 0.935247 |
|
||
| 6 5 | 2 1 | 32 | | -0.227906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.021296 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019535 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021761 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 1.2512 %
|
||
|
||
||T1||/||T2|| : 7.8111
|
||
|
||
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 | 8 | | 0.955937 |
|
||
| 6 5 | 1 1 | 31 | | 0.225967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036317 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198381
|
||
|
||
|
||
Printed all double excitations greater than 0.025397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4221 % / 1.2886 %
|
||
|
||
||T1||/||T2|| : 7.5799
|
||
|
||
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 | 15 | | 0.779672 |
|
||
| 6 5 | 2 1 | 32 | | -0.574914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028294 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026159
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.031286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568476 15.469027
|
||
2 0.658867 17.928689
|
||
3 1.031283 28.062639
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.204693662416361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
|
||
|
||
||T1||/||T2|| : 10.5104
|
||
|
||
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 | 8 | | -0.244346 |
|
||
| 6 5 | 1 1 | 31 | | 0.935246 |
|
||
| 6 5 | 2 1 | 32 | | -0.227905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.021296 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019535 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021761 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 1.2512 %
|
||
|
||
||T1||/||T2|| : 7.8111
|
||
|
||
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 | 8 | | 0.955935 |
|
||
| 6 5 | 1 1 | 31 | | 0.225972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036316 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198381
|
||
|
||
|
||
Printed all double excitations greater than 0.025397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4221 % / 1.2886 %
|
||
|
||
||T1||/||T2|| : 7.5799
|
||
|
||
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 | 15 | | 0.779672 |
|
||
| 6 5 | 2 1 | 32 | | -0.574915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 1 | 7 8 1 2 | 37 21 | (-) 797 | -0.028294 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026159
|
||
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= 0.658867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568327 15.464959
|
||
2 0.658827 17.927583
|
||
|
||
Converged root to diff. 0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.577150119249481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1578 % / 0.7241 %
|
||
|
||
||T1||/||T2|| : 10.6013
|
||
|
||
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 | 8 | | -0.244966 |
|
||
| 6 5 | 1 1 | 31 | | 0.935262 |
|
||
| 6 5 | 2 1 | 32 | | -0.227504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.020971 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025834 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019415 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021620 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3520 % / 1.2201 %
|
||
|
||
||T1||/||T2|| : 7.9126
|
||
|
||
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 | 8 | | 0.955859 |
|
||
| 6 5 | 1 1 | 31 | | 0.227117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.035521 |
|
||
| 2 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.033527 |
|
||
| 2 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.025905 |
|
||
| 6 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198422
|
||
|
||
|
||
Printed all double excitations greater than 0.025077
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568298 15.464182
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -105.667678441506183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 0.7218 %
|
||
|
||
||T1||/||T2|| : 10.6186
|
||
|
||
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 | 8 | | -0.244973 |
|
||
| 6 5 | 1 1 | 31 | | 0.935294 |
|
||
| 6 5 | 2 1 | 32 | | -0.227433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 13 4 1 1 | 27 44 | (-) 1661 | -0.020917 |
|
||
| 6 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025754 |
|
||
| 6 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.019390 |
|
||
| 6 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.021593 |
|
||
| 5 5 2 1 | 5 13 1 1 | 21 13 | (-) 3427 | -0.023074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
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= 1.055542
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6477877289 17.6272007762
|
||
2 0.6698530832 18.2276296110
|
||
3 1.0531898855 28.6587546195
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.588188959800092
|
||
@@ 3 2 -105.566123605456099
|
||
@@ 3 3 -105.182786803183333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4058 %
|
||
|
||
Double Excitation Contribution : 4.5942 %
|
||
|
||
||T1||/||T2|| : 4.5570
|
||
|
||
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 | 31 | | 0.955227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058998 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.053076 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046238 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.054023 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048957 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6204 %
|
||
|
||
Double Excitation Contribution : 5.3796 %
|
||
|
||
||T1||/||T2|| : 4.1939
|
||
|
||
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 | 8 | | 0.953786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048174 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.194546
|
||
|
||
Printed all double excitations greater than 0.046388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4353 %
|
||
|
||
Double Excitation Contribution : 5.5647 %
|
||
|
||
||T1||/||T2|| : 4.1195
|
||
|
||
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 | 18 | | 0.954312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.065632 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.066580 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.073421 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.051655 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047179
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.053190
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647786 17.627154
|
||
2 0.669851 18.227581
|
||
3 1.053188 28.658711
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.182788418391041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4058 %
|
||
|
||
Double Excitation Contribution : 4.5942 %
|
||
|
||
||T1||/||T2|| : 4.5570
|
||
|
||
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 | 31 | | 0.955226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058998 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.053076 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.076285 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.046238 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.054023 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048956 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.060802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195352
|
||
|
||
Printed all double excitations greater than 0.042868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6204 %
|
||
|
||
Double Excitation Contribution : 5.3796 %
|
||
|
||
||T1||/||T2|| : 4.1939
|
||
|
||
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 | 8 | | 0.953780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.113337 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.065327 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.047236 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.048174 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.194546
|
||
|
||
Printed all double excitations greater than 0.046388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.6587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4353 %
|
||
|
||
Double Excitation Contribution : 5.5647 %
|
||
|
||
||T1||/||T2|| : 4.1195
|
||
|
||
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 | 18 | | 0.954312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.065632 |
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | 959 | 0.066580 |
|
||
| 1 1 3 1 | 3 12 1 2 | 20 25 | 932 | 0.073421 |
|
||
| 7 1 5 1 | 3 12 1 2 | 33 25 | 945 | 0.051655 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.054266 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.054123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047179
|
||
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= 0.669851
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647648 17.623408
|
||
2 0.669849 18.227513
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.566127893331526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4947 %
|
||
|
||
Double Excitation Contribution : 4.5053 %
|
||
|
||
||T1||/||T2|| : 4.6039
|
||
|
||
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 | 31 | | 0.955575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.058015 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.052657 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074824 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.045884 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.053240 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048610 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
Printed all double excitations greater than 0.042451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7677 %
|
||
|
||
Double Excitation Contribution : 5.2323 %
|
||
|
||
||T1||/||T2|| : 4.2558
|
||
|
||
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 | 8 | | 0.953537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | 392 | 0.110729 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | 419 | 0.063728 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | 420 | -0.046615 |
|
||
| 5 1 3 5 | 12 4 1 1 | 31 48 | 4837 | -0.047805 |
|
||
| 3 1 5 5 | 6 4 1 1 | 39 48 | 4845 | -0.047573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.194697
|
||
|
||
Printed all double excitations greater than 0.045748
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.647648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.647643 17.623270
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -105.588333408869460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4988 %
|
||
|
||
Double Excitation Contribution : 4.5012 %
|
||
|
||
||T1||/||T2|| : 4.6061
|
||
|
||
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 | 31 | | 0.955596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | 1661 | 0.057972 |
|
||
| 1 5 3 5 | 11 4 1 1 | 28 44 | 1662 | -0.052633 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | 1634 | 0.074759 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | 3412 | -0.045867 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.053206 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | 3420 | -0.048595 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | 3427 | 0.059940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.195447
|
||
|
||
Printed all double excitations greater than 0.042432
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.033020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5684786639 15.4690913376
|
||
2 0.6588714478 17.9288041098
|
||
3 1.0312861509 28.0627236824
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.667498024785218
|
||
@@ 3 2 -105.577105240895207
|
||
@@ 3 3 -105.204690537755269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
|
||
|
||
||T1||/||T2|| : 10.5104
|
||
|
||
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 | 8 | | -0.244344 |
|
||
| 7 5 | 1 1 | 31 | | 0.935247 |
|
||
| 7 5 | 2 1 | 32 | | -0.227906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.021296 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021761 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019535 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 1.2512 %
|
||
|
||
||T1||/||T2|| : 7.8111
|
||
|
||
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 | 8 | | 0.955937 |
|
||
| 7 5 | 1 1 | 31 | | 0.225967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036317 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198381
|
||
|
||
|
||
Printed all double excitations greater than 0.025397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4221 % / 1.2886 %
|
||
|
||
||T1||/||T2|| : 7.5799
|
||
|
||
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 | 18 | | 0.779672 |
|
||
| 7 5 | 2 1 | 32 | | -0.574914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028294 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026159
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.031286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568476 15.469027
|
||
2 0.658867 17.928689
|
||
3 1.031283 28.062639
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.204693662438359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1607 % / 0.7364 %
|
||
|
||
||T1||/||T2|| : 10.5104
|
||
|
||
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 | 8 | | -0.244346 |
|
||
| 7 5 | 1 1 | 31 | | 0.935246 |
|
||
| 7 5 | 2 1 | 32 | | -0.227905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.021296 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.026317 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021761 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019535 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 1.2512 %
|
||
|
||
||T1||/||T2|| : 7.8111
|
||
|
||
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 | 8 | | 0.955935 |
|
||
| 7 5 | 1 1 | 31 | | 0.225972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.036316 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.034268 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.026190 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198381
|
||
|
||
|
||
Printed all double excitations greater than 0.025397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4221 % / 1.2886 %
|
||
|
||
||T1||/||T2|| : 7.5799
|
||
|
||
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 | 18 | | 0.779672 |
|
||
| 7 5 | 2 1 | 32 | | -0.574915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 2 2 | 9 26 | (-) 959 | -0.028294 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | 0.056319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198282
|
||
|
||
|
||
Printed all double excitations greater than 0.026159
|
||
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= 0.658867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568327 15.464959
|
||
2 0.658827 17.927583
|
||
|
||
Converged root to diff. 0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.577150119257254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1578 % / 0.7241 %
|
||
|
||
||T1||/||T2|| : 10.6013
|
||
|
||
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 | 8 | | -0.244966 |
|
||
| 7 5 | 1 1 | 31 | | 0.935262 |
|
||
| 7 5 | 2 1 | 32 | | -0.227504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.020971 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025834 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021620 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019415 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199116
|
||
|
||
|
||
Printed all double excitations greater than 0.018782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3520 % / 1.2201 %
|
||
|
||
||T1||/||T2|| : 7.9126
|
||
|
||
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 | 8 | | 0.955859 |
|
||
| 7 5 | 1 1 | 31 | | 0.227117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 11 2 1 | 12 11 | (-) 392 | -0.035521 |
|
||
| 3 1 1 1 | 1 12 1 1 | 1 12 | (-) 419 | -0.033527 |
|
||
| 3 1 1 1 | 2 12 1 1 | 2 12 | (-) 420 | 0.025905 |
|
||
| 7 1 1 5 | 6 5 1 1 | 6 49 | (-) 4852 | -0.027309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198422
|
||
|
||
|
||
Printed all double excitations greater than 0.025077
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568298 15.464182
|
||
|
||
Converged root to diff. 0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -105.667678441509253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 0.7218 %
|
||
|
||
||T1||/||T2|| : 10.6186
|
||
|
||
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 | 8 | | -0.244973 |
|
||
| 7 5 | 1 1 | 31 | | 0.935294 |
|
||
| 7 5 | 2 1 | 32 | | -0.227433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 10 4 1 1 | 27 44 | (-) 1661 | -0.020917 |
|
||
| 7 5 5 5 | 8 3 1 1 | 38 43 | (-) 1634 | -0.025754 |
|
||
| 7 5 1 1 | 6 13 1 1 | 6 13 | (-) 3412 | 0.021593 |
|
||
| 7 5 1 1 | 6 13 2 1 | 14 13 | (-) 3420 | 0.019390 |
|
||
| 5 5 3 1 | 2 13 1 1 | 21 13 | (-) 3427 | -0.023074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
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= 1.203991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0403393701 28.3090743085
|
||
2 1.0437177758 28.4010054051
|
||
3 1.1911178073 32.4119642944
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.195637318552244
|
||
@@ 4 2 -105.192258912812122
|
||
@@ 4 3 -105.044858881327215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8333 %
|
||
|
||
Double Excitation Contribution : 5.1667 %
|
||
|
||
||T1||/||T2|| : 4.2842
|
||
|
||
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 | 14 | | 0.686885 |
|
||
| 3 2 | 1 1 | 7 | | 0.686885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047738 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.055382 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050253 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.055382 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.050253 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194765
|
||
|
||
Printed all double excitations greater than 0.045461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7118 %
|
||
|
||
Double Excitation Contribution : 5.2882 %
|
||
|
||
||T1||/||T2|| : 4.2320
|
||
|
||
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 | 14 | | -0.686537 |
|
||
| 3 2 | 1 1 | 7 | | 0.686537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054930 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050268 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054930 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.050268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194640
|
||
|
||
Printed all double excitations greater than 0.045992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 58.5933 %
|
||
|
||
Double Excitation Contribution : 41.4067 %
|
||
|
||
||T1||/||T2|| : 1.1896
|
||
|
||
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 | 4 | | 0.762580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.415320 |
|
||
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.131253 |
|
||
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.131253 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.349158 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.133766 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.133766 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.153093
|
||
|
||
Printed all double excitations greater than 0.128696
|
||
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= 1.191118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.040339 28.309078
|
||
2 1.043718 28.401006
|
||
3 1.191264 32.415932
|
||
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= 1.191264
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.040340 28.309081
|
||
2 1.043718 28.401010
|
||
3 1.191262 32.415890
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -105.044714600037111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8383 %
|
||
|
||
Double Excitation Contribution : 5.1617 %
|
||
|
||
||T1||/||T2|| : 4.2864
|
||
|
||
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 | 14 | | 0.686904 |
|
||
| 3 2 | 1 1 | 7 | | 0.686904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047707 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.055338 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050219 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.055338 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.050219 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194770
|
||
|
||
Printed all double excitations greater than 0.045439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7168 %
|
||
|
||
Double Excitation Contribution : 5.2832 %
|
||
|
||
||T1||/||T2|| : 4.2342
|
||
|
||
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 | 14 | | -0.686555 |
|
||
| 3 2 | 1 1 | 7 | | 0.686555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054884 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.050232 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054884 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.050232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.194645
|
||
|
||
Printed all double excitations greater than 0.045970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 59.0497 %
|
||
|
||
Double Excitation Contribution : 40.9503 %
|
||
|
||
||T1||/||T2|| : 1.2008
|
||
|
||
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 | 4 | | 0.765550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 31 31 | 1171 | 0.412367 |
|
||
| 7 6 5 5 | 2 1 1 1 | 32 31 | 1172 | -0.130452 |
|
||
| 7 6 5 5 | 1 2 1 1 | 31 32 | 1209 | -0.130452 |
|
||
| 7 6 1 1 | 1 1 2 2 | 9 9 | 3015 | -0.347195 |
|
||
| 7 6 1 1 | 2 1 2 2 | 10 9 | 3016 | 0.133248 |
|
||
| 7 6 1 1 | 1 2 2 2 | 9 10 | 3055 | 0.133248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.153688
|
||
|
||
Printed all double excitations greater than 0.127985
|
||
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= 1.043718
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.040345 28.309216
|
||
2 1.043716 28.400948
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -105.192261033515109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8999 %
|
||
|
||
Double Excitation Contribution : 5.1001 %
|
||
|
||
||T1||/||T2|| : 4.3136
|
||
|
||
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 | 14 | | 0.687126 |
|
||
| 3 2 | 1 1 | 7 | | 0.687126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047428 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054770 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049697 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.054770 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.049697 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.194833
|
||
|
||
Printed all double excitations greater than 0.045167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7825 %
|
||
|
||
Double Excitation Contribution : 5.2175 %
|
||
|
||
||T1||/||T2|| : 4.2622
|
||
|
||
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 | 14 | | -0.686793 |
|
||
| 3 2 | 1 1 | 7 | | 0.686793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054330 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049722 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | -0.054330 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | -0.049722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.194713
|
||
|
||
Printed all double excitations greater than 0.045684
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.040345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.040342 28.309142
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.195634822150197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8999 %
|
||
|
||
Double Excitation Contribution : 5.1001 %
|
||
|
||
||T1||/||T2|| : 4.3136
|
||
|
||
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 | 14 | | 0.687126 |
|
||
| 3 2 | 1 1 | 7 | | 0.687126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 6 16 | 1795 | 0.047428 |
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | 1782 | 0.054770 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | 1809 | 0.049697 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | 2160 | 0.054770 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | 2187 | 0.049697 |
|
||
| 8 2 5 2 | 3 6 1 1 | 23 32 | 2180 | 0.047428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.194833
|
||
|
||
Printed all double excitations greater than 0.045167
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
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= 1.195448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0276669146 27.9642392523
|
||
2 1.0451436824 28.4398062960
|
||
3 1.1942181187 32.4963280584
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.208309774075957
|
||
@@ 4 2 -105.190833006263688
|
||
@@ 4 3 -105.041758569950673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4041 % / 1.2191 %
|
||
|
||
||T1||/||T2|| : 7.7849
|
||
|
||
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 | 14 | | 0.697659 |
|
||
| 3 2 | 1 1 | 7 | | 0.697659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028455 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025620 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028455 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198370
|
||
|
||
|
||
Printed all double excitations greater than 0.025481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4169 % / 1.3544 %
|
||
|
||
||T1||/||T2|| : 7.4469
|
||
|
||
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 | 14 | | -0.699191 |
|
||
| 3 2 | 1 1 | 7 | | 0.699191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028618 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198221
|
||
|
||
|
||
Printed all double excitations greater than 0.026618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3488 % / 1.5144 %
|
||
|
||
||T1||/||T2|| : 7.2575
|
||
|
||
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 | 4 | | 0.984078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.037857 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.037857 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032010 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.027592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198128
|
||
|
||
|
||
Printed all double excitations greater than 0.027300
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.194218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.027664 27.964151
|
||
2 1.045140 28.439717
|
||
3 1.194217 32.496290
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -105.041759981598688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4041 % / 1.2191 %
|
||
|
||
||T1||/||T2|| : 7.7849
|
||
|
||
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 | 14 | | 0.697659 |
|
||
| 3 2 | 1 1 | 7 | | 0.697659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028455 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025620 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028455 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.198370
|
||
|
||
|
||
Printed all double excitations greater than 0.025481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4169 % / 1.3544 %
|
||
|
||
||T1||/||T2|| : 7.4469
|
||
|
||
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 | 14 | | -0.699191 |
|
||
| 3 2 | 1 1 | 7 | | 0.699191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028618 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198221
|
||
|
||
|
||
Printed all double excitations greater than 0.026618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3488 % / 1.5144 %
|
||
|
||
||T1||/||T2|| : 7.2575
|
||
|
||
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 | 4 | | 0.984078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 1 1 2 | 31 8 | (-) 297 | -0.037857 |
|
||
| 3 6 1 5 | 1 1 2 1 | 8 31 | (-) 1148 | 0.037857 |
|
||
| 2 1 3 1 | 2 8 1 1 | 15 8 | (-) 1620 | -0.032010 |
|
||
| 4 1 5 5 | 2 8 1 1 | 24 52 | (-) 5585 | -0.027592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198128
|
||
|
||
|
||
Printed all double excitations greater than 0.027300
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.045140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.027640 27.963512
|
||
2 1.045149 28.439939
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -105.190828117154524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3977 % / 1.2037 %
|
||
|
||
||T1||/||T2|| : 7.8387
|
||
|
||
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 | 14 | | 0.697735 |
|
||
| 3 2 | 1 1 | 7 | | 0.697735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028165 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025360 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028165 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4102 % / 1.3364 %
|
||
|
||
||T1||/||T2|| : 7.5003
|
||
|
||
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 | 14 | | -0.699278 |
|
||
| 3 2 | 1 1 | 7 | | 0.699278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028318 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | 0.028318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198246
|
||
|
||
|
||
Printed all double excitations greater than 0.026432
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.027640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.027636 27.963411
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.208340216046338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9634 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3971 % / 1.2022 %
|
||
|
||
||T1||/||T2|| : 7.8438
|
||
|
||
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 | 14 | | 0.697743 |
|
||
| 3 2 | 1 1 | 7 | | 0.697743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 3 2 1 2 | 16 15 | (-) 1782 | -0.028141 |
|
||
| 2 1 3 1 | 7 3 1 2 | 20 16 | (-) 1809 | -0.025342 |
|
||
| 4 2 1 2 | 3 6 1 1 | 3 32 | (-) 2160 | -0.028141 |
|
||
| 3 2 2 2 | 1 7 1 1 | 7 33 | (-) 2187 | -0.025342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198394
|
||
|
||
|
||
Printed all double excitations greater than 0.025293
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
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= 0.776008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6566324501 17.8678778845
|
||
2 0.6991433633 19.0246586763
|
||
3 0.7752367571 21.0952652511
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.579344238546028
|
||
@@ 5 2 -105.536833325360007
|
||
@@ 5 3 -105.460739931550563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1021 %
|
||
|
||
Double Excitation Contribution : 4.8979 %
|
||
|
||
||T1||/||T2|| : 4.4065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.927025 |
|
||
| 5 1 | 1 2 | 15 | | 0.269891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052813 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063817 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.114199 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046894 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195041
|
||
|
||
Printed all double excitations greater than 0.044263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2075 %
|
||
|
||
Double Excitation Contribution : 5.7925 %
|
||
|
||
||T1||/||T2|| : 4.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.258061 |
|
||
| 1 5 | 2 1 | 46 | | 0.460577 |
|
||
| 5 1 | 1 2 | 15 | | 0.810553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073740 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064481 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101472 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7859 %
|
||
|
||
Double Excitation Contribution : 5.2141 %
|
||
|
||
||T1||/||T2|| : 4.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.858541 |
|
||
| 5 1 | 1 2 | 15 | | -0.433552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.046316 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.046316 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.104416 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.052628 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.194716
|
||
|
||
Printed all double excitations greater than 0.045669
|
||
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= 0.775237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656632 17.867876
|
||
2 0.699143 19.024648
|
||
3 0.775236 21.095256
|
||
|
||
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 -105.460740288443702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1021 %
|
||
|
||
Double Excitation Contribution : 4.8979 %
|
||
|
||
||T1||/||T2|| : 4.4065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.927026 |
|
||
| 5 1 | 1 2 | 15 | | 0.269890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052813 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063817 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.114199 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046894 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195041
|
||
|
||
Printed all double excitations greater than 0.044263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2075 %
|
||
|
||
Double Excitation Contribution : 5.7925 %
|
||
|
||
||T1||/||T2|| : 4.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.258059 |
|
||
| 1 5 | 2 1 | 46 | | 0.460578 |
|
||
| 5 1 | 1 2 | 15 | | 0.810553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073740 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064481 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101472 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7859 %
|
||
|
||
Double Excitation Contribution : 5.2141 %
|
||
|
||
||T1||/||T2|| : 4.2636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.858541 |
|
||
| 5 1 | 1 2 | 15 | | -0.433552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 3 2 | 6 2 1 1 | 42 28 | 1581 | -0.046316 |
|
||
| 5 3 1 3 | 4 3 2 1 | 18 36 | 2013 | -0.046316 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | 2471 | 0.104416 |
|
||
| 1 5 5 5 | 10 2 1 1 | 54 42 | 2391 | 0.052628 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.060945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.194716
|
||
|
||
Printed all double excitations greater than 0.045669
|
||
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= 0.699143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656643 17.868161
|
||
2 0.699151 19.024874
|
||
|
||
Converged root to diff. -0.000008 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -105.536825421073033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1204 %
|
||
|
||
Double Excitation Contribution : 4.8796 %
|
||
|
||
||T1||/||T2|| : 4.4152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.927116 |
|
||
| 5 1 | 1 2 | 15 | | 0.269938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052712 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063718 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113865 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046772 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195059
|
||
|
||
Printed all double excitations greater than 0.044179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2342 %
|
||
|
||
Double Excitation Contribution : 5.7658 %
|
||
|
||
||T1||/||T2|| : 4.0427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.258019 |
|
||
| 1 5 | 2 1 | 46 | | 0.460628 |
|
||
| 5 1 | 1 2 | 15 | | 0.810702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.073478 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | 771 | 0.064319 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | 797 | 0.101157 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | 2444 | 0.059165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194149
|
||
|
||
Printed all double excitations greater than 0.048024
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.656649 17.868335
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -105.579327457857886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1307 %
|
||
|
||
Double Excitation Contribution : 4.8693 %
|
||
|
||
||T1||/||T2|| : 4.4200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.927167 |
|
||
| 5 1 | 1 2 | 15 | | 0.269960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | 770 | 0.052650 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | 2417 | 0.063663 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | 2390 | 0.113683 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | 4363 | -0.046699 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | 5883 | -0.046699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.195070
|
||
|
||
Printed all double excitations greater than 0.044133
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13443
|
||
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= 0.765630
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5947390692 16.1836733158
|
||
2 0.6873653082 18.7041614931
|
||
3 0.7648987990 20.8139551021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.641237619482226
|
||
@@ 5 2 -105.548611380484260
|
||
@@ 5 3 -105.471077889623217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1453 % / 0.5653 %
|
||
|
||
||T1||/||T2|| : 11.8207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.857397 |
|
||
| 5 1 | 1 2 | 15 | | 0.463609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004911 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003374 |
|
||
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003510 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003925 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004346 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007964 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006981 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004455 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007068 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006183 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009898 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005817 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010048 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004861 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003632 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010048 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004861 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010803 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004171 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010148 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007257 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003977 |
|
||
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005108 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006685 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012553 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009360 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015829 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004505 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005677 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005108 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006685 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012553 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007257 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009360 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015829 |
|
||
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004505 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005677 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003977 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011640 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004390 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011640 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004390 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012800 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015204 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009952 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004061 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004555 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009664 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006681 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006907 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004084 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004289 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011040 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003962 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008266 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008944 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004402 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003612 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008445 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008875 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010061 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004136 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005059 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005647 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005750 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011090 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008295 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008890 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003786 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009775 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003811 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004763 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004125 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004754 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005750 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004402 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008445 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003612 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008875 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010061 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004136 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005059 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005647 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011090 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008295 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008890 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003786 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005750 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009775 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003811 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004763 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004125 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004754 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005750 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004754 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2862 % / 1.1869 %
|
||
|
||
||T1||/||T2|| : 8.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.460207 |
|
||
| 1 5 | 2 1 | 46 | | 0.548686 |
|
||
| 5 1 | 1 2 | 15 | | 0.681836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037725 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3388 % / 1.3236 %
|
||
|
||
||T1||/||T2|| : 7.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.818601 |
|
||
| 5 1 | 1 2 | 15 | | -0.522825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.025924 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.025805 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.042600 |
|
||
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198331
|
||
|
||
|
||
Printed all double excitations greater than 0.025787
|
||
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= 0.764899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594738 16.183653
|
||
2 0.687364 18.704120
|
||
3 0.764897 20.813915
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -105.471079364362893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1453 % / 0.5653 %
|
||
|
||
||T1||/||T2|| : 11.8207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.857396 |
|
||
| 5 1 | 1 2 | 15 | | 0.463610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004911 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003374 |
|
||
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003510 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003925 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004346 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007964 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006981 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004455 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007068 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006183 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009899 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005817 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010048 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004861 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003632 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010048 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004861 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010803 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004171 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010148 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007257 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003977 |
|
||
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005108 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006685 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012553 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009360 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015829 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004505 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005677 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005108 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006685 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012553 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007257 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009360 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015829 |
|
||
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004505 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005677 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003977 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011640 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004390 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011640 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004390 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012800 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015204 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009952 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004061 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006099 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004555 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009664 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006681 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006907 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004084 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004289 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011040 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003962 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008266 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008944 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004402 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003612 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008445 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008875 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010061 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004136 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005059 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005647 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005750 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011090 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008295 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008890 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003786 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009775 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003811 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004763 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004125 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004754 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005750 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004402 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008445 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003612 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008875 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010061 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004136 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005059 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005647 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011090 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008295 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008890 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003786 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005750 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009775 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003811 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004763 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004125 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004754 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005750 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004754 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2862 % / 1.1869 %
|
||
|
||
||T1||/||T2|| : 8.1782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.460209 |
|
||
| 1 5 | 2 1 | 46 | | 0.548681 |
|
||
| 5 1 | 1 2 | 15 | | 0.681838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037725 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.031086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3388 % / 1.3236 %
|
||
|
||
||T1||/||T2|| : 7.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 1 | 46 | | 0.818604 |
|
||
| 5 1 | 1 2 | 15 | | -0.522821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | 0.025923 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | 0.025805 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.042600 |
|
||
| 1 5 5 5 | 7 3 1 1 | 51 43 | (-) 2445 | -0.026157 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198331
|
||
|
||
|
||
Printed all double excitations greater than 0.025787
|
||
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= 0.687364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594711 16.182906
|
||
2 0.687339 18.703455
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -105.548637325339072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.5637 %
|
||
|
||
||T1||/||T2|| : 11.8390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.857338 |
|
||
| 5 1 | 1 2 | 15 | | 0.463735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004894 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003371 |
|
||
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003501 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003916 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004343 |
|
||
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003368 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007961 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006965 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004447 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007062 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003486 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006179 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009864 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005794 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008449 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.010020 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004859 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003631 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.010020 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004859 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010769 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004158 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010132 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007253 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003980 |
|
||
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003391 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005104 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006669 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012525 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009347 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015810 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004503 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005676 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005104 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006669 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012525 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007253 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009347 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015810 |
|
||
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003391 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004503 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005676 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003980 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011614 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004388 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011614 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004388 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012751 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015178 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009947 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004326 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004057 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006097 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004548 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009653 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006673 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006902 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004081 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004288 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.011005 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003960 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007563 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008236 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008924 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004400 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003607 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008430 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008866 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.010032 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004135 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005052 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005643 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005742 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011068 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008288 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008866 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003784 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009751 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003807 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004760 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004121 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004747 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005742 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004400 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008430 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003607 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008866 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.010032 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004135 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005052 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005643 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011068 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008288 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008866 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003784 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005742 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009751 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003807 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004760 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004121 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004747 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005742 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004747 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199290
|
||
|
||
|
||
Printed all double excitations greater than 0.003367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2847 % / 1.1813 %
|
||
|
||
||T1||/||T2|| : 8.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | -0.460353 |
|
||
| 1 5 | 2 1 | 46 | | 0.548657 |
|
||
| 5 1 | 1 2 | 15 | | 0.681815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.037564 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | 0.030993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024216
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.594711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.594683 16.182145
|
||
|
||
Converged root to diff. 0.000028 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -105.641293766769678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1441 % / 0.5612 %
|
||
|
||
||T1||/||T2|| : 11.8649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 45 | | 0.857330 |
|
||
| 5 1 | 1 2 | 15 | | 0.463784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 14 1 1 1 | 14 1 | (-) 14 | 0.004884 |
|
||
| 5 1 1 1 | 3 1 2 1 | 17 1 | (-) 17 | 0.003368 |
|
||
| 5 1 1 1 | 2 1 2 2 | 16 14 | (+) 757 | 0.003488 |
|
||
| 5 1 1 1 | 3 1 2 2 | 17 14 | (-) 758 | 0.003906 |
|
||
| 5 1 1 1 | 5 1 2 2 | 19 14 | (-) 760 | 0.004340 |
|
||
| 5 1 1 1 | 6 1 2 2 | 20 14 | (+) 761 | -0.003369 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 15 | (-) 801 | -0.007959 |
|
||
| 5 1 1 1 | 12 2 2 2 | 26 15 | (-) 824 | -0.006953 |
|
||
| 5 1 1 1 | 7 4 1 2 | 7 17 | (+) 919 | 0.003360 |
|
||
| 5 1 1 1 | 6 4 2 2 | 20 17 | (-) 932 | 0.004436 |
|
||
| 5 1 1 1 | 3 5 2 2 | 17 18 | (-) 986 | 0.007060 |
|
||
| 5 1 1 1 | 1 6 1 2 | 1 19 | (+) 1027 | -0.003487 |
|
||
| 5 1 1 1 | 14 6 1 2 | 14 19 | (-) 1040 | -0.006179 |
|
||
| 6 1 2 1 | 1 1 1 2 | 29 14 | (-) 770 | -0.009792 |
|
||
| 6 1 2 1 | 2 1 1 2 | 30 14 | (-) 771 | -0.005760 |
|
||
| 6 1 2 1 | 5 1 1 2 | 33 14 | (-) 774 | 0.008447 |
|
||
| 7 1 3 1 | 6 1 1 2 | 42 14 | (-) 783 | -0.009982 |
|
||
| 7 1 3 1 | 8 1 1 2 | 44 14 | (-) 785 | 0.004858 |
|
||
| 7 1 3 1 | 8 5 1 2 | 44 18 | (-) 1013 | 0.003630 |
|
||
| 1 1 5 1 | 5 1 1 2 | 49 14 | (-) 790 | -0.009982 |
|
||
| 1 1 5 1 | 7 1 1 2 | 51 14 | (-) 792 | 0.004858 |
|
||
| 1 1 5 1 | 12 1 1 2 | 56 14 | (-) 797 | -0.010705 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (+) 798 | -0.004142 |
|
||
| 1 1 5 1 | 13 1 1 2 | 57 14 | (-) 798 | 0.010107 |
|
||
| 5 2 1 2 | 14 2 2 1 | 28 28 | (-) 1567 | -0.007248 |
|
||
| 5 2 1 2 | 11 3 1 1 | 11 29 | (-) 1607 | -0.003978 |
|
||
| 5 2 1 2 | 11 3 2 1 | 25 29 | (-) 1621 | -0.003390 |
|
||
| 6 2 2 2 | 3 1 1 1 | 31 27 | (-) 1513 | 0.005099 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (+) 1526 | 0.006647 |
|
||
| 7 2 3 2 | 8 1 1 1 | 44 27 | (-) 1526 | 0.012486 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (+) 1580 | -0.009334 |
|
||
| 7 2 3 2 | 5 2 1 1 | 41 28 | (-) 1580 | -0.015787 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (+) 1634 | -0.004502 |
|
||
| 7 2 3 2 | 2 3 1 1 | 38 29 | (-) 1634 | -0.005674 |
|
||
| 5 3 1 3 | 7 2 1 1 | 7 35 | (-) 1945 | 0.005099 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (+) 1958 | 0.006647 |
|
||
| 5 3 1 3 | 6 2 2 1 | 20 35 | (-) 1958 | 0.012486 |
|
||
| 5 3 1 3 | 4 3 1 1 | 4 36 | (-) 1999 | -0.007248 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (+) 2012 | -0.009334 |
|
||
| 5 3 1 3 | 3 3 2 1 | 17 36 | (-) 2012 | -0.015787 |
|
||
| 5 3 1 3 | 1 4 1 1 | 1 37 | (-) 2053 | -0.003390 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (+) 2066 | -0.004502 |
|
||
| 5 3 1 3 | 14 4 1 1 | 14 37 | (-) 2066 | -0.005674 |
|
||
| 7 3 3 3 | 8 3 1 1 | 44 36 | (-) 2039 | -0.003978 |
|
||
| 5 5 1 5 | 9 3 1 1 | 9 43 | (-) 2403 | -0.011581 |
|
||
| 5 5 1 5 | 11 3 1 1 | 11 43 | (-) 2405 | 0.004389 |
|
||
| 5 5 1 5 | 2 3 2 1 | 16 43 | (-) 2410 | -0.011581 |
|
||
| 5 5 1 5 | 4 3 2 1 | 18 43 | (-) 2412 | 0.004389 |
|
||
| 5 5 1 5 | 9 3 2 1 | 23 43 | (-) 2417 | -0.012668 |
|
||
| 5 5 1 5 | 10 3 2 1 | 24 43 | (-) 2418 | 0.015145 |
|
||
| 5 5 1 5 | 13 3 2 1 | 27 43 | (-) 2421 | -0.009942 |
|
||
| 5 5 1 5 | 14 3 2 1 | 28 43 | (-) 2422 | 0.004325 |
|
||
| 5 5 1 5 | 6 4 2 1 | 20 44 | (-) 2471 | -0.004039 |
|
||
| 5 5 1 5 | 11 7 1 1 | 11 47 | (-) 2633 | -0.006100 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (+) 2552 | -0.004543 |
|
||
| 7 5 3 5 | 8 5 1 1 | 44 45 | (-) 2552 | -0.009645 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (+) 2606 | 0.006671 |
|
||
| 7 5 3 5 | 5 6 1 1 | 41 46 | (-) 2606 | -0.006903 |
|
||
| 7 5 3 5 | 6 6 1 1 | 42 46 | (-) 2607 | -0.004078 |
|
||
| 7 5 3 5 | 2 7 1 1 | 38 47 | (-) 2660 | -0.004287 |
|
||
| 1 5 5 5 | 9 2 1 1 | 53 42 | (-) 2390 | -0.010940 |
|
||
| 1 5 5 5 | 12 2 1 1 | 56 42 | (-) 2393 | 0.003951 |
|
||
| 1 5 5 5 | 13 2 1 1 | 57 42 | (-) 2394 | 0.007564 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (+) 2444 | -0.008184 |
|
||
| 1 5 5 5 | 6 3 1 1 | 50 43 | (-) 2444 | -0.008884 |
|
||
| 6 2 1 1 | 5 2 2 1 | 13 2 | (-) 3131 | -0.004397 |
|
||
| 6 2 1 1 | 8 2 2 2 | 16 9 | (-) 3414 | 0.003601 |
|
||
| 2 2 5 1 | 6 1 1 2 | 39 8 | (-) 3397 | 0.008405 |
|
||
| 2 2 5 1 | 4 2 1 2 | 37 9 | (-) 3435 | -0.008849 |
|
||
| 6 1 1 2 | 8 2 2 1 | 16 16 | (+) 3694 | -0.009991 |
|
||
| 5 1 2 2 | 2 2 1 1 | 18 16 | (+) 3696 | 0.004135 |
|
||
| 2 1 5 2 | 6 2 1 1 | 39 16 | (-) 3717 | -0.005039 |
|
||
| 2 1 5 2 | 7 2 1 1 | 40 16 | (-) 3718 | 0.005636 |
|
||
| 6 6 1 5 | 2 3 1 1 | 2 33 | (-) 4360 | 0.005735 |
|
||
| 6 6 1 5 | 5 3 1 1 | 5 33 | (-) 4363 | 0.011026 |
|
||
| 6 6 1 5 | 6 3 1 1 | 6 33 | (-) 4364 | -0.008274 |
|
||
| 5 6 2 5 | 6 2 1 1 | 22 32 | (-) 4340 | -0.008825 |
|
||
| 5 6 2 5 | 7 2 1 1 | 23 32 | (-) 4341 | 0.003778 |
|
||
| 5 6 2 5 | 13 2 1 1 | 29 32 | (+) 4347 | -0.009716 |
|
||
| 5 6 2 5 | 14 2 1 1 | 30 32 | (+) 4348 | -0.003797 |
|
||
| 5 6 2 5 | 11 3 1 1 | 27 33 | (-) 4385 | 0.004753 |
|
||
| 5 6 2 5 | 9 4 1 1 | 25 34 | (+) 4423 | 0.004123 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (+) 4349 | -0.004740 |
|
||
| 8 6 3 5 | 1 2 1 1 | 31 32 | (-) 4349 | 0.005735 |
|
||
| 7 3 1 1 | 8 2 2 1 | 16 2 | (-) 4654 | -0.004397 |
|
||
| 7 3 1 1 | 2 2 1 2 | 2 9 | (-) 4920 | 0.008405 |
|
||
| 7 3 1 1 | 8 2 2 2 | 16 9 | (-) 4934 | 0.003601 |
|
||
| 3 3 5 1 | 7 2 1 2 | 40 9 | (-) 4958 | -0.008849 |
|
||
| 7 1 1 3 | 2 2 2 1 | 10 19 | (+) 5328 | -0.009991 |
|
||
| 7 1 1 3 | 4 2 2 1 | 12 19 | (+) 5330 | 0.004135 |
|
||
| 5 1 3 3 | 14 2 1 1 | 33 19 | (-) 5351 | -0.005039 |
|
||
| 3 1 5 3 | 1 2 1 1 | 34 19 | (-) 5352 | 0.005636 |
|
||
| 7 7 1 5 | 5 3 1 1 | 5 33 | (-) 5883 | 0.011026 |
|
||
| 7 7 1 5 | 6 3 1 1 | 6 33 | (-) 5884 | -0.008274 |
|
||
| 5 7 3 5 | 3 2 1 1 | 22 32 | (-) 5860 | -0.008825 |
|
||
| 5 7 3 5 | 4 2 1 1 | 23 32 | (-) 5861 | 0.003778 |
|
||
| 5 7 3 5 | 10 2 1 1 | 29 32 | (-) 5867 | 0.005735 |
|
||
| 5 7 3 5 | 13 2 1 1 | 32 32 | (+) 5870 | -0.009716 |
|
||
| 5 7 3 5 | 14 2 1 1 | 33 32 | (+) 5871 | -0.003797 |
|
||
| 5 7 3 5 | 11 3 1 1 | 30 33 | (-) 5908 | 0.004753 |
|
||
| 5 7 3 5 | 9 4 1 1 | 28 34 | (+) 5946 | 0.004123 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (+) 5872 | 0.004740 |
|
||
| 3 7 5 5 | 1 2 1 1 | 34 32 | (-) 5872 | -0.005735 |
|
||
| 7 8 2 5 | 7 1 1 1 | 13 21 | (+) 6631 | 0.004740 |
|
||
| 6 8 3 5 | 6 1 1 1 | 20 21 | (+) 6638 | 0.004740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.003359
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 1.099567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6210622569 16.8999636904
|
||
2 0.6582246892 17.9112049147
|
||
3 1.0959454466 29.8221926218
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.614914431764689
|
||
@@ 6 2 -105.577751999435563
|
||
@@ 6 3 -105.140031242004341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0907 %
|
||
|
||
Double Excitation Contribution : 4.9093 %
|
||
|
||
||T1||/||T2|| : 4.4011
|
||
|
||
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 | 34 | | 0.789476 |
|
||
| 6 1 | 1 2 | 9 | | -0.564287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059495 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070838 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.047116 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.048448 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.067929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195029
|
||
|
||
Printed all double excitations greater than 0.044314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2845 %
|
||
|
||
Double Excitation Contribution : 4.7155 %
|
||
|
||
||T1||/||T2|| : 4.4952
|
||
|
||
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 | 34 | | 0.573486 |
|
||
| 6 1 | 1 2 | 9 | | 0.767597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052127 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044799 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.074721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195228
|
||
|
||
Printed all double excitations greater than 0.043430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9185 %
|
||
|
||
Double Excitation Contribution : 7.0815 %
|
||
|
||
||T1||/||T2|| : 3.6223
|
||
|
||
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 | 17 | | 0.789136 |
|
||
| 6 1 | 2 2 | 10 | | 0.525814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088776 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.083309 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081489 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.065182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192789
|
||
|
||
Printed all double excitations greater than 0.053222
|
||
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= 1.095945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.621060 16.899901
|
||
2 0.658222 17.911132
|
||
3 1.095945 29.822193
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -105.140031210943107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0907 %
|
||
|
||
Double Excitation Contribution : 4.9093 %
|
||
|
||
||T1||/||T2|| : 4.4011
|
||
|
||
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 | 34 | | 0.789468 |
|
||
| 6 1 | 1 2 | 9 | | -0.564297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.059494 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.070838 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.047117 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.048448 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.067929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195029
|
||
|
||
Printed all double excitations greater than 0.044314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2845 %
|
||
|
||
Double Excitation Contribution : 4.7155 %
|
||
|
||
||T1||/||T2|| : 4.4952
|
||
|
||
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 | 34 | | 0.573502 |
|
||
| 6 1 | 1 2 | 9 | | 0.767585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.052127 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044799 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.074720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195228
|
||
|
||
Printed all double excitations greater than 0.043430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9185 %
|
||
|
||
Double Excitation Contribution : 7.0815 %
|
||
|
||
||T1||/||T2|| : 3.6223
|
||
|
||
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 | 17 | | 0.789136 |
|
||
| 6 1 | 2 2 | 10 | | 0.525815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.088775 |
|
||
| 5 1 2 1 | 9 10 1 2 | 25 23 | 3071 | 0.083309 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | 2639 | 0.081489 |
|
||
| 2 1 5 1 | 5 9 1 2 | 38 22 | 3044 | 0.065182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192789
|
||
|
||
Printed all double excitations greater than 0.053222
|
||
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= 0.658222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620964 16.897279
|
||
2 0.658181 17.910008
|
||
|
||
Converged root to diff. 0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -105.577795972026223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2029 %
|
||
|
||
Double Excitation Contribution : 4.7971 %
|
||
|
||
||T1||/||T2|| : 4.4549
|
||
|
||
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 | 34 | | 0.789859 |
|
||
| 6 1 | 1 2 | 9 | | -0.564737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058568 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.069900 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.045986 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.047720 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.066633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195144
|
||
|
||
Printed all double excitations greater than 0.043805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4197 %
|
||
|
||
Double Excitation Contribution : 4.5803 %
|
||
|
||
||T1||/||T2|| : 4.5643
|
||
|
||
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 | 34 | | 0.574180 |
|
||
| 6 1 | 1 2 | 9 | | 0.767936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 12 6 1 1 | 12 20 | 1095 | 0.051284 |
|
||
| 1 1 5 2 | 6 6 1 1 | 50 20 | 1133 | -0.044444 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | 0.072655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195366
|
||
|
||
Printed all double excitations greater than 0.042803
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620960 16.897172
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -105.615017022574605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2102 %
|
||
|
||
Double Excitation Contribution : 4.7898 %
|
||
|
||
||T1||/||T2|| : 4.4584
|
||
|
||
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 | 34 | | 0.789878 |
|
||
| 6 1 | 1 2 | 9 | | -0.564776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 3 | 13 3 2 1 | 27 30 | 1680 | 0.058507 |
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | 1703 | -0.069842 |
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | 2612 | -0.045918 |
|
||
| 5 5 2 5 | 7 6 1 1 | 23 46 | 3989 | 0.047682 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | 3962 | 0.066555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195151
|
||
|
||
Printed all double excitations greater than 0.043771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 1.074598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5938828458 16.1603742918
|
||
2 0.6420423036 17.4708598032
|
||
3 1.0709659734 29.1424665769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.642093842884492
|
||
@@ 6 2 -105.593934385016780
|
||
@@ 6 3 -105.165010715290435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2091 % / 0.8805 %
|
||
|
||
||T1||/||T2|| : 9.5279
|
||
|
||
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 | 34 | | -0.529143 |
|
||
| 6 1 | 1 2 | 9 | | 0.814983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031933 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.022190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2425 % / 1.1067 %
|
||
|
||
||T1||/||T2|| : 8.5509
|
||
|
||
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 | 34 | | 0.840171 |
|
||
| 6 1 | 1 2 | 9 | | 0.496329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027142 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.023231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3660 % / 1.8362 %
|
||
|
||
||T1||/||T2|| : 6.6640
|
||
|
||
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 | 17 | | -0.369026 |
|
||
| 6 1 | 1 2 | 9 | | 0.224516 |
|
||
| 6 1 | 2 2 | 10 | | 0.876756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 |
|
||
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.070848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029680
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.070966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593876 16.160183
|
||
2 0.642036 17.470676
|
||
3 1.070960 29.142308
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -105.165016525587873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2091 % / 0.8805 %
|
||
|
||
||T1||/||T2|| : 9.5279
|
||
|
||
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 | 34 | | -0.529116 |
|
||
| 6 1 | 1 2 | 9 | | 0.815000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031934 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.022191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2425 % / 1.1067 %
|
||
|
||
||T1||/||T2|| : 8.5509
|
||
|
||
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 | 34 | | 0.840177 |
|
||
| 6 1 | 1 2 | 9 | | 0.496322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.027142 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.040459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.023231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3660 % / 1.8362 %
|
||
|
||
||T1||/||T2|| : 6.6640
|
||
|
||
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 | 17 | | -0.369026 |
|
||
| 6 1 | 1 2 | 9 | | 0.224500 |
|
||
| 6 1 | 2 2 | 10 | | 0.876760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 |
|
||
| 1 2 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.070847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029680
|
||
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= 0.642036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593689 16.155088
|
||
2 0.641991 17.469466
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -105.593985598444405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2037 % / 0.8598 %
|
||
|
||
||T1||/||T2|| : 9.6453
|
||
|
||
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 | 34 | | -0.529072 |
|
||
| 6 1 | 1 2 | 9 | | 0.815233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031142 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.021631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2368 % / 1.0784 %
|
||
|
||
||T1||/||T2|| : 8.6623
|
||
|
||
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 | 34 | | 0.839174 |
|
||
| 6 1 | 1 2 | 9 | | 0.498244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 5 3 | 6 3 1 1 | 50 30 | (-) 1703 | 0.026689 |
|
||
| 2 5 5 5 | 3 5 1 1 | 36 45 | (-) 3962 | -0.039564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022936
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.593689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593671 16.154615
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -105.642305481987052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2032 % / 0.8582 %
|
||
|
||
||T1||/||T2|| : 9.6549
|
||
|
||
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 | 34 | | -0.529053 |
|
||
| 6 1 | 1 2 | 9 | | 0.815263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 6 12 1 1 | 6 12 | (-) 2612 | -0.031085 |
|
||
| 8 1 3 1 | 3 12 1 1 | 33 12 | (-) 2639 | -0.021592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020605
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6236
|
||
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= 1.099567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6210622569 16.8999636905
|
||
2 0.6582246892 17.9112049144
|
||
3 1.0959454466 29.8221926209
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.614914431762017
|
||
@@ 7 2 -105.577751999448139
|
||
@@ 7 3 -105.140031242039143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0907 %
|
||
|
||
Double Excitation Contribution : 4.9093 %
|
||
|
||
||T1||/||T2|| : 4.4011
|
||
|
||
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 | 34 | | 0.789476 |
|
||
| 7 1 | 1 2 | 9 | | -0.564287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059495 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070838 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.047116 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.048448 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.067929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195029
|
||
|
||
Printed all double excitations greater than 0.044314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2845 %
|
||
|
||
Double Excitation Contribution : 4.7155 %
|
||
|
||
||T1||/||T2|| : 4.4952
|
||
|
||
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 | 34 | | 0.573486 |
|
||
| 7 1 | 1 2 | 9 | | 0.767597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044799 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052127 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.074721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195228
|
||
|
||
Printed all double excitations greater than 0.043430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9185 %
|
||
|
||
Double Excitation Contribution : 7.0815 %
|
||
|
||
||T1||/||T2|| : 3.6223
|
||
|
||
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 | 20 | | 0.789136 |
|
||
| 7 1 | 2 2 | 10 | | 0.525814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088776 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081489 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.065182 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.083309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192789
|
||
|
||
Printed all double excitations greater than 0.053222
|
||
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= 1.095945
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.621060 16.899901
|
||
2 0.658222 17.911132
|
||
3 1.095945 29.822193
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -105.140031210977881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0907 %
|
||
|
||
Double Excitation Contribution : 4.9093 %
|
||
|
||
||T1||/||T2|| : 4.4011
|
||
|
||
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 | 34 | | 0.789468 |
|
||
| 7 1 | 1 2 | 9 | | -0.564297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.059494 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.070838 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.047117 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.048448 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.067929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195029
|
||
|
||
Printed all double excitations greater than 0.044314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2845 %
|
||
|
||
Double Excitation Contribution : 4.7155 %
|
||
|
||
||T1||/||T2|| : 4.4952
|
||
|
||
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 | 34 | | 0.573502 |
|
||
| 7 1 | 1 2 | 9 | | 0.767585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044799 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.052127 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.074720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195228
|
||
|
||
Printed all double excitations greater than 0.043430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8222 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9185 %
|
||
|
||
Double Excitation Contribution : 7.0815 %
|
||
|
||
||T1||/||T2|| : 3.6223
|
||
|
||
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 | 20 | | 0.789136 |
|
||
| 7 1 | 2 2 | 10 | | 0.525815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | 563 | 0.068301 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.088775 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | 3559 | 0.081489 |
|
||
| 3 1 5 1 | 7 13 1 2 | 40 26 | 4126 | 0.065182 |
|
||
| 5 2 3 2 | 8 1 1 1 | 27 27 | 4153 | 0.083309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.192789
|
||
|
||
Printed all double excitations greater than 0.053222
|
||
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= 0.658222
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620964 16.897279
|
||
2 0.658181 17.910008
|
||
|
||
Converged root to diff. 0.000041 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -105.577795972027346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2029 %
|
||
|
||
Double Excitation Contribution : 4.7971 %
|
||
|
||
||T1||/||T2|| : 4.4549
|
||
|
||
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 | 34 | | 0.789859 |
|
||
| 7 1 | 1 2 | 9 | | -0.564737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058568 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.069900 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.045986 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.047720 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.066633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195144
|
||
|
||
Printed all double excitations greater than 0.043805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4197 %
|
||
|
||
Double Excitation Contribution : 4.5803 %
|
||
|
||
||T1||/||T2|| : 4.5643
|
||
|
||
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 | 34 | | 0.574180 |
|
||
| 7 1 | 1 2 | 9 | | 0.767936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 12 9 1 1 | 12 26 | 1437 | -0.044444 |
|
||
| 6 1 2 3 | 3 8 1 1 | 31 25 | 1399 | 0.051284 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | 0.072655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.195366
|
||
|
||
Printed all double excitations greater than 0.042803
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.620960 16.897172
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -105.615017022564189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2102 %
|
||
|
||
Double Excitation Contribution : 4.7898 %
|
||
|
||
||T1||/||T2|| : 4.4584
|
||
|
||
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 | 34 | | 0.789878 |
|
||
| 7 1 | 1 2 | 9 | | -0.564776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 13 13 2 1 | 27 30 | 1680 | 0.058507 |
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | 1703 | -0.069842 |
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | 3532 | -0.045918 |
|
||
| 5 5 3 5 | 4 6 1 1 | 23 46 | 4909 | 0.047682 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | 4882 | 0.066555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195151
|
||
|
||
Printed all double excitations greater than 0.043771
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12432
|
||
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= 1.074598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5938828458 16.1603742920
|
||
2 0.6420423036 17.4708598029
|
||
3 1.0709659734 29.1424665770
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.642093842879163
|
||
@@ 7 2 -105.593934385030011
|
||
@@ 7 3 -105.165010715286712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9105 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2091 % / 0.8805 %
|
||
|
||
||T1||/||T2|| : 9.5279
|
||
|
||
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 | 34 | | -0.529143 |
|
||
| 7 1 | 1 2 | 9 | | 0.814983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031933 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.022190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2425 % / 1.1067 %
|
||
|
||
||T1||/||T2|| : 8.5509
|
||
|
||
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 | 34 | | 0.840171 |
|
||
| 7 1 | 1 2 | 9 | | 0.496329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027142 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.023231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3660 % / 1.8362 %
|
||
|
||
||T1||/||T2|| : 6.6640
|
||
|
||
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 | 20 | | -0.369026 |
|
||
| 7 1 | 1 2 | 9 | | 0.224516 |
|
||
| 7 1 | 2 2 | 10 | | 0.876756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 |
|
||
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.070848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029680
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.070966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593876 16.160183
|
||
2 0.642036 17.470676
|
||
3 1.070960 29.142308
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -105.165016525584264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2091 % / 0.8805 %
|
||
|
||
||T1||/||T2|| : 9.5279
|
||
|
||
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 | 34 | | -0.529116 |
|
||
| 7 1 | 1 2 | 9 | | 0.815000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031934 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.022191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2425 % / 1.1067 %
|
||
|
||
||T1||/||T2|| : 8.5509
|
||
|
||
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 | 34 | | 0.840177 |
|
||
| 7 1 | 1 2 | 9 | | 0.496322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.027142 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.040459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198646
|
||
|
||
|
||
Printed all double excitations greater than 0.023231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.1423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3660 % / 1.8362 %
|
||
|
||
||T1||/||T2|| : 6.6640
|
||
|
||
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 | 20 | | -0.369026 |
|
||
| 7 1 | 1 2 | 9 | | 0.224500 |
|
||
| 7 1 | 2 2 | 10 | | 0.876760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 6 3 1 2 | 50 10 | (-) 563 | -0.030883 |
|
||
| 1 3 5 1 | 7 3 1 2 | 51 10 | (-) 564 | 0.029938 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.070847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029680
|
||
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= 0.642036
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593689 16.155088
|
||
2 0.641991 17.469466
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -105.593985598441265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2037 % / 0.8598 %
|
||
|
||
||T1||/||T2|| : 9.6453
|
||
|
||
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 | 34 | | -0.529072 |
|
||
| 7 1 | 1 2 | 9 | | 0.815233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031142 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.021631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198934
|
||
|
||
|
||
Printed all double excitations greater than 0.020625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2368 % / 1.0784 %
|
||
|
||
||T1||/||T2|| : 8.6623
|
||
|
||
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 | 34 | | 0.839174 |
|
||
| 7 1 | 1 2 | 9 | | 0.498244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 5 3 | 6 13 1 1 | 50 30 | (-) 1703 | 0.026689 |
|
||
| 3 5 5 5 | 3 5 1 1 | 36 45 | (-) 4882 | -0.039564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022936
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.593689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.593671 16.154615
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -105.642305481984138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2032 % / 0.8582 %
|
||
|
||
||T1||/||T2|| : 9.6549
|
||
|
||
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 | 34 | | -0.529053 |
|
||
| 7 1 | 1 2 | 9 | | 0.815263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 6 12 1 1 | 6 12 | (-) 3532 | -0.031085 |
|
||
| 5 1 3 1 | 14 12 1 1 | 33 12 | (-) 3559 | -0.021592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.198936
|
||
|
||
|
||
Printed all double excitations greater than 0.020605
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5726
|
||
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= 1.184996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 1.0107572782 27.5041046388
|
||
2 1.0135206255 27.5792991448
|
||
3 1.1831508290 32.1951717854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.225219410497090
|
||
@@ 8 2 -105.222456063166348
|
||
@@ 8 3 -105.052825859681008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6041 %
|
||
|
||
Double Excitation Contribution : 5.3959 %
|
||
|
||
||T1||/||T2|| : 4.1872
|
||
|
||
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 | 15 | | 0.668679 |
|
||
| 7 2 | 1 1 | 7 | | 0.668679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064521 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.194529
|
||
|
||
Printed all double excitations greater than 0.046458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9338 %
|
||
|
||
Double Excitation Contribution : 4.0662 %
|
||
|
||
||T1||/||T2|| : 4.8573
|
||
|
||
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 | 15 | | 0.671035 |
|
||
| 7 2 | 1 1 | 7 | | -0.671035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040703 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.043045 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042817 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043045 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040703 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6629 %
|
||
|
||
Double Excitation Contribution : 7.3371 %
|
||
|
||
||T1||/||T2|| : 3.5538
|
||
|
||
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 | 23 | | 0.959922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.110047 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.110047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.192523
|
||
|
||
Printed all double excitations greater than 0.054174
|
||
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= 1.183151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.010756 27.504068
|
||
2 1.013518 27.579240
|
||
3 1.183153 32.195225
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -105.052823917709674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6041 %
|
||
|
||
Double Excitation Contribution : 5.3959 %
|
||
|
||
||T1||/||T2|| : 4.1872
|
||
|
||
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 | 15 | | 0.668679 |
|
||
| 7 2 | 1 1 | 7 | | 0.668679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.064521 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.064521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.194529
|
||
|
||
Printed all double excitations greater than 0.046458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9338 %
|
||
|
||
Double Excitation Contribution : 4.0662 %
|
||
|
||
||T1||/||T2|| : 4.8573
|
||
|
||
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 | 15 | | 0.671035 |
|
||
| 7 2 | 1 1 | 7 | | -0.671035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040703 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.043045 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042817 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.043045 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040703 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
Printed all double excitations greater than 0.040330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.1952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6628 %
|
||
|
||
Double Excitation Contribution : 7.3372 %
|
||
|
||
||T1||/||T2|| : 3.5538
|
||
|
||
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 | 23 | | 0.959922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 5 | 5 3 1 1 | 5 33 | 2596 | 0.110048 |
|
||
| 7 6 1 5 | 5 3 1 1 | 5 33 | 4116 | 0.110048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.192523
|
||
|
||
Printed all double excitations greater than 0.054174
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.013518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.010777 27.504645
|
||
2 1.013474 27.578030
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -105.222502715464017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6801 %
|
||
|
||
Double Excitation Contribution : 5.3199 %
|
||
|
||
||T1||/||T2|| : 4.2187
|
||
|
||
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 | 15 | | 0.668959 |
|
||
| 7 2 | 1 1 | 7 | | 0.668959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063577 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.194607
|
||
|
||
Printed all double excitations greater than 0.046130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9800 %
|
||
|
||
Double Excitation Contribution : 4.0200 %
|
||
|
||
||T1||/||T2|| : 4.8863
|
||
|
||
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 | 15 | | 0.671208 |
|
||
| 7 2 | 1 1 | 7 | | -0.671208 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | 4702 | -0.040368 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | 4689 | -0.042490 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | 4716 | -0.042276 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | 5121 | 0.042490 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | 5141 | 0.040368 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | 5148 | 0.042276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.195939
|
||
|
||
Printed all double excitations greater than 0.040100
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.010777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 1.010775 27.504599
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -105.225201242513393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6801 %
|
||
|
||
Double Excitation Contribution : 5.3199 %
|
||
|
||
||T1||/||T2|| : 4.2187
|
||
|
||
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 | 15 | | 0.668959 |
|
||
| 7 2 | 1 1 | 7 | | 0.668959 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | 1646 | 0.063577 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | 3166 | 0.063577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9503
|
||
|
||
Printed all single excitations greater than 0.194607
|
||
|
||
Printed all double excitations greater than 0.046130
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11427
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.165555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9909187449 26.9642706885
|
||
2 1.0100203036 27.4840505420
|
||
3 1.1601743480 31.5699499328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.245057943742893
|
||
@@ 8 2 -105.225956385019458
|
||
@@ 8 3 -105.075802340694992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 0.8914 %
|
||
|
||
||T1||/||T2|| : 9.0951
|
||
|
||
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 | 15 | | 0.666594 |
|
||
| 6 3 | 2 1 | 16 | | -0.199607 |
|
||
| 7 2 | 1 1 | 7 | | 0.666594 |
|
||
| 7 2 | 2 1 | 8 | | -0.199607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004756 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004428 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004428 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004756 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011477 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007161 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005445 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004860 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010339 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006593 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008444 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007545 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007446 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006379 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004552 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007364 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004552 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011642 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005433 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015094 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004678 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007204 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004514 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007406 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005042 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005810 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005445 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004860 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005433 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008444 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007545 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007446 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006379 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010339 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006593 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007364 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011642 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.015094 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004678 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007406 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005042 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007204 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004514 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005810 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005252 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005104 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006371 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005859 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005500 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019180 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007359 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007420 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016561 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020779 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011659 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015892 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016391 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005876 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007504 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005301 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006839 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009279 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007682 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009296 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004795 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020821 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010692 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005633 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009101 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006572 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006572 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005252 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005104 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006371 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005859 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005500 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011477 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016391 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005876 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007161 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007504 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016561 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020779 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011659 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015892 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005301 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019180 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007359 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007420 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020821 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006839 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009279 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007682 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009296 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004795 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010692 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005633 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.004372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3692 % / 1.4060 %
|
||
|
||
||T1||/||T2|| : 7.4385
|
||
|
||
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 | 15 | | -0.678235 |
|
||
| 7 2 | 1 1 | 7 | | 0.678235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035003 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5699 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1865 % / 5.3484 %
|
||
|
||
||T1||/||T2|| : 4.1312
|
||
|
||
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 | 23 | | 0.961705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.122383 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.049656 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.122383 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.049656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.194386
|
||
|
||
|
||
Printed all double excitations greater than 0.047053
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.160174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990906 26.963927
|
||
2 1.010008 27.483719
|
||
3 1.160178 31.570036
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -105.075799170871534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 0.8914 %
|
||
|
||
||T1||/||T2|| : 9.0951
|
||
|
||
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 | 15 | | 0.666595 |
|
||
| 6 3 | 2 1 | 16 | | -0.199607 |
|
||
| 7 2 | 1 1 | 7 | | 0.666595 |
|
||
| 7 2 | 2 1 | 8 | | -0.199607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004756 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004428 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004428 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004756 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011477 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007161 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005445 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004860 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010339 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006593 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008443 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007546 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007446 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006379 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004552 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007364 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004552 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011642 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005434 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.015094 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004678 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007204 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004514 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007406 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005042 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005810 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005445 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004860 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005434 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008443 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007546 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007446 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006379 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010339 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006593 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007364 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011642 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.015094 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004678 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007406 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005042 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007204 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004514 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005810 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005252 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005104 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006371 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005859 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005500 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019180 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007359 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007420 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016561 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020779 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011659 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015892 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016391 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005876 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007504 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005301 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006839 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009279 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007682 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009296 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004795 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020821 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010692 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005633 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009101 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006572 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006572 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005252 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005104 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006371 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005859 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005500 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011477 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016391 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005876 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007161 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007504 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016561 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020779 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011659 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015892 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005301 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019180 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007359 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007420 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020821 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006839 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009279 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007682 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009296 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004795 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010692 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005633 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198802
|
||
|
||
|
||
Printed all double excitations greater than 0.004372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3692 % / 1.4060 %
|
||
|
||
||T1||/||T2|| : 7.4385
|
||
|
||
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 | 15 | | -0.678235 |
|
||
| 7 2 | 1 1 | 7 | | 0.678235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.035003 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.035003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1865 % / 5.3484 %
|
||
|
||
||T1||/||T2|| : 4.1312
|
||
|
||
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 | 23 | | 0.961705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | -0.122383 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | 0.049656 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.122383 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | 0.049656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.194386
|
||
|
||
|
||
Printed all double excitations greater than 0.047053
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.010008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990840 26.962138
|
||
2 1.010054 27.484962
|
||
|
||
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -105.225922882214974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8195 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2985 % / 0.8821 %
|
||
|
||
||T1||/||T2|| : 9.1492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 15 | | 0.666661 |
|
||
| 6 3 | 2 1 | 16 | | -0.199561 |
|
||
| 7 2 | 1 1 | 7 | | 0.666661 |
|
||
| 7 2 | 2 1 | 8 | | -0.199561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004740 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004422 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004422 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004740 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011369 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007158 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005402 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004849 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010312 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006592 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008402 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007494 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007424 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006377 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004540 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007317 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004540 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011616 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005419 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014894 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004646 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007185 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004507 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007392 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005029 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005796 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005402 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004849 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005419 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008402 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007494 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007424 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006377 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010312 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006592 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007317 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011616 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014894 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004646 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007392 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005029 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007185 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004507 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005796 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005209 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005067 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006355 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005848 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005490 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019040 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007346 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007419 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016331 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020545 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011511 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015718 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016257 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005866 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007501 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005284 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006818 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009253 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007675 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009290 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004800 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020587 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010632 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005620 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009084 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006570 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006570 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005209 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005067 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006355 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005848 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005490 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011369 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016257 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005866 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007158 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007501 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016331 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020545 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011511 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015718 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005284 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019040 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007346 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007419 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020587 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006818 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009253 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007675 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009290 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004800 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010632 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005620 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198816
|
||
|
||
|
||
Printed all double excitations greater than 0.004346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2504 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3633 % / 1.3863 %
|
||
|
||
||T1||/||T2|| : 7.4937
|
||
|
||
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 | 15 | | -0.678335 |
|
||
| 7 2 | 1 1 | 7 | | 0.678335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 7 2 2 2 | 15 9 | (-) 1646 | 0.034497 |
|
||
| 7 2 1 1 | 7 2 2 2 | 15 9 | (-) 3166 | -0.034497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.198243
|
||
|
||
|
||
Printed all double excitations greater than 0.026455
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990834 26.961954
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -105.245143081474509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 0.8811 %
|
||
|
||
||T1||/||T2|| : 9.1549
|
||
|
||
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 | 15 | | 0.666668 |
|
||
| 6 3 | 2 1 | 16 | | -0.199555 |
|
||
| 7 2 | 1 1 | 7 | | 0.666668 |
|
||
| 7 2 | 2 1 | 8 | | -0.199555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 4 6 2 1 | 18 12 | (+) 645 | -0.004737 |
|
||
| 1 3 5 2 | 11 6 1 1 | 55 12 | (-) 682 | 0.004421 |
|
||
| 5 2 1 3 | 4 3 1 1 | 4 16 | (-) 859 | 0.004421 |
|
||
| 6 2 2 3 | 3 2 1 1 | 31 15 | (+) 829 | -0.004737 |
|
||
| 7 2 3 3 | 1 2 1 1 | 37 15 | (+) 835 | -0.011354 |
|
||
| 7 2 3 3 | 3 2 1 1 | 39 15 | (+) 837 | 0.007155 |
|
||
| 6 3 1 1 | 8 1 1 1 | 8 1 | (-) 1319 | 0.005397 |
|
||
| 6 3 1 1 | 1 1 2 1 | 9 1 | (-) 1320 | -0.004848 |
|
||
| 6 3 1 1 | 7 1 2 1 | 15 1 | (-) 1326 | -0.010307 |
|
||
| 6 3 1 1 | 8 1 2 1 | 16 1 | (-) 1327 | 0.006592 |
|
||
| 6 3 1 1 | 8 2 2 2 | 16 9 | (-) 1647 | 0.008399 |
|
||
| 6 3 1 1 | 5 3 2 2 | 13 10 | (-) 1684 | -0.007490 |
|
||
| 5 3 2 1 | 4 1 1 1 | 20 1 | (-) 1331 | 0.007420 |
|
||
| 5 3 2 1 | 8 1 1 1 | 24 1 | (-) 1335 | 0.006377 |
|
||
| 5 3 2 1 | 13 2 1 1 | 29 2 | (+) 1380 | 0.004538 |
|
||
| 8 3 3 1 | 1 1 1 1 | 31 1 | (-) 1342 | -0.007313 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (+) 1343 | -0.004538 |
|
||
| 8 3 3 1 | 2 1 1 1 | 32 1 | (-) 1343 | 0.011613 |
|
||
| 2 3 5 1 | 6 1 1 2 | 39 8 | (-) 1630 | -0.005417 |
|
||
| 2 4 5 2 | 6 2 1 1 | 39 16 | (+) 1950 | -0.014879 |
|
||
| 2 4 5 2 | 4 3 1 1 | 37 17 | (+) 1988 | 0.004642 |
|
||
| 6 1 1 3 | 3 13 2 1 | 11 30 | (-) 2482 | 0.007182 |
|
||
| 6 1 1 3 | 4 13 2 1 | 12 30 | (-) 2483 | -0.004507 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (+) 2064 | 0.007389 |
|
||
| 8 1 3 3 | 3 2 1 1 | 33 19 | (-) 2064 | -0.005027 |
|
||
| 6 7 1 5 | 3 4 1 1 | 3 34 | (-) 2634 | 0.005795 |
|
||
| 7 2 1 1 | 8 1 1 1 | 8 1 | (-) 2839 | 0.005397 |
|
||
| 7 2 1 1 | 1 1 2 1 | 9 1 | (-) 2840 | -0.004848 |
|
||
| 7 2 1 1 | 4 2 2 2 | 12 9 | (-) 3163 | -0.005417 |
|
||
| 7 2 1 1 | 8 2 2 2 | 16 9 | (-) 3167 | 0.008399 |
|
||
| 7 2 1 1 | 5 3 2 2 | 13 10 | (-) 3204 | -0.007490 |
|
||
| 8 2 2 1 | 1 1 1 1 | 17 1 | (-) 2848 | -0.007420 |
|
||
| 5 2 3 1 | 2 1 1 1 | 21 1 | (-) 2852 | -0.006377 |
|
||
| 5 2 3 1 | 9 1 1 1 | 28 1 | (-) 2859 | -0.010307 |
|
||
| 5 2 3 1 | 10 1 1 1 | 29 1 | (-) 2860 | 0.006592 |
|
||
| 5 2 3 1 | 12 1 1 1 | 31 1 | (-) 2862 | -0.007313 |
|
||
| 5 2 3 1 | 13 1 1 1 | 32 1 | (-) 2863 | 0.011613 |
|
||
| 5 1 3 2 | 14 5 1 1 | 33 19 | (+) 3584 | -0.014879 |
|
||
| 5 1 3 2 | 12 6 1 1 | 31 20 | (+) 3622 | 0.004642 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (+) 3698 | 0.007389 |
|
||
| 5 1 3 2 | 8 8 1 1 | 27 22 | (-) 3698 | -0.005027 |
|
||
| 3 1 5 2 | 6 2 1 1 | 39 16 | (-) 3470 | 0.007182 |
|
||
| 3 1 5 2 | 7 2 1 1 | 40 16 | (-) 3471 | -0.004507 |
|
||
| 7 6 1 5 | 3 4 1 1 | 3 34 | (-) 4154 | 0.005795 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (+) 4677 | -0.005200 |
|
||
| 8 1 1 1 | 1 1 1 2 | 1 14 | (-) 4677 | 0.005059 |
|
||
| 8 1 1 1 | 2 1 1 2 | 2 14 | (-) 4678 | -0.006353 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (+) 4679 | -0.005844 |
|
||
| 8 1 1 1 | 3 1 1 2 | 3 14 | (-) 4679 | 0.005487 |
|
||
| 8 1 1 1 | 1 2 1 2 | 1 15 | (-) 4702 | -0.019021 |
|
||
| 8 1 1 1 | 2 2 1 2 | 2 15 | (-) 4703 | 0.007343 |
|
||
| 8 1 1 1 | 3 2 1 2 | 3 15 | (-) 4704 | 0.007417 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (+) 4689 | 0.016313 |
|
||
| 7 1 2 1 | 7 1 1 2 | 13 14 | (-) 4689 | -0.020525 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (+) 4690 | 0.011498 |
|
||
| 7 1 2 1 | 8 1 1 2 | 14 14 | (-) 4690 | -0.015703 |
|
||
| 7 1 2 1 | 2 2 1 2 | 8 15 | (-) 4709 | -0.016239 |
|
||
| 7 1 2 1 | 3 2 1 2 | 9 15 | (-) 4710 | 0.005863 |
|
||
| 7 1 2 1 | 4 2 1 2 | 10 15 | (-) 4711 | 0.007499 |
|
||
| 6 1 3 1 | 1 1 1 2 | 15 14 | (-) 4691 | -0.005282 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (+) 4692 | 0.006814 |
|
||
| 6 1 3 1 | 2 1 1 2 | 16 14 | (-) 4692 | -0.009249 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (+) 4693 | -0.007674 |
|
||
| 6 1 3 1 | 3 1 1 2 | 17 14 | (-) 4693 | 0.009289 |
|
||
| 6 1 3 1 | 4 1 1 2 | 18 14 | (-) 4694 | -0.004800 |
|
||
| 6 1 3 1 | 1 2 1 2 | 15 15 | (-) 4716 | -0.020569 |
|
||
| 6 1 3 1 | 2 2 1 2 | 16 15 | (-) 4717 | 0.010625 |
|
||
| 6 1 3 1 | 3 2 1 2 | 17 15 | (-) 4718 | 0.005618 |
|
||
| 6 1 3 1 | 4 2 1 2 | 18 15 | (-) 4719 | 0.009081 |
|
||
| 6 1 3 1 | 5 2 1 2 | 19 15 | (-) 4720 | -0.006569 |
|
||
| 8 2 1 2 | 1 7 1 1 | 1 33 | (-) 5152 | -0.006569 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (+) 5109 | -0.005200 |
|
||
| 7 2 2 2 | 2 5 1 1 | 8 31 | (-) 5109 | 0.005059 |
|
||
| 7 2 2 2 | 3 5 1 1 | 9 31 | (-) 5110 | 0.006353 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (+) 5111 | -0.005844 |
|
||
| 7 2 2 2 | 4 5 1 1 | 10 31 | (-) 5111 | 0.005487 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (+) 5134 | 0.011354 |
|
||
| 7 2 2 2 | 2 6 1 1 | 8 32 | (-) 5134 | -0.016239 |
|
||
| 7 2 2 2 | 3 6 1 1 | 9 32 | (-) 5135 | 0.005863 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (+) 5136 | -0.007155 |
|
||
| 7 2 2 2 | 4 6 1 1 | 10 32 | (-) 5136 | 0.007499 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (+) 5121 | 0.016313 |
|
||
| 6 2 3 2 | 6 5 1 1 | 20 31 | (-) 5121 | -0.020525 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (+) 5122 | 0.011498 |
|
||
| 6 2 3 2 | 7 5 1 1 | 21 31 | (-) 5122 | -0.015703 |
|
||
| 6 2 3 2 | 8 5 1 1 | 22 31 | (-) 5123 | 0.005282 |
|
||
| 6 2 3 2 | 1 6 1 1 | 15 32 | (-) 5141 | -0.019021 |
|
||
| 6 2 3 2 | 2 6 1 1 | 16 32 | (-) 5142 | 0.007343 |
|
||
| 6 2 3 2 | 3 6 1 1 | 17 32 | (-) 5143 | 0.007417 |
|
||
| 6 2 3 2 | 8 6 1 1 | 22 32 | (-) 5148 | -0.020569 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (+) 5124 | 0.006814 |
|
||
| 4 2 5 2 | 1 5 1 1 | 23 31 | (-) 5124 | -0.009249 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (+) 5125 | -0.007674 |
|
||
| 4 2 5 2 | 2 5 1 1 | 24 31 | (-) 5125 | 0.009289 |
|
||
| 4 2 5 2 | 3 5 1 1 | 25 31 | (-) 5126 | -0.004800 |
|
||
| 4 2 5 2 | 1 6 1 1 | 23 32 | (-) 5149 | 0.010625 |
|
||
| 4 2 5 2 | 2 6 1 1 | 24 32 | (-) 5150 | -0.005618 |
|
||
| 4 2 5 2 | 3 6 1 1 | 25 32 | (-) 5151 | 0.009081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198817
|
||
|
||
|
||
Printed all double excitations greater than 0.004343
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -105.9216706147
|
||
Total MP2 energy: -106.2156351379
|
||
Total CC2 energy: -106.2165873355
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6927114 | 18.84964 | 152032.582 | 96.93 |
|
||
| ^1Ag | 2 | 0.7144524 | 19.44124 | 156804.174 | 96.82 |
|
||
| ^1Ag | 3 | 0.8022810 | 21.83118 | 176080.323 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6020283 | 16.38202 | 132129.947 | 99.51 |
|
||
| ^3Ag | 2 | 0.6867042 | 18.68617 | 150714.155 | 98.77 |
|
||
| ^3Ag | 3 | 0.7834120 | 21.31772 | 171939.055 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6496897 | 17.67896 | 142590.409 | 97.18 |
|
||
| ^1B3u | 2 | 0.6725138 | 18.30003 | 147599.725 | 96.45 |
|
||
| ^1B3u | 3 | 1.0583112 | 28.79811 | 232272.455 | 96.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5683932 | 15.46677 | 124747.897 | 99.40 |
|
||
| ^3B3u | 2 | 0.6616102 | 18.00333 | 145206.647 | 98.91 |
|
||
| ^3B3u | 3 | 1.0355753 | 28.17944 | 227282.511 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6496897 | 17.67896 | 142590.409 | 97.18 |
|
||
| ^1B2u | 2 | 0.6725138 | 18.30003 | 147599.725 | 96.45 |
|
||
| ^1B2u | 3 | 1.0583112 | 28.79811 | 232272.455 | 96.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5683932 | 15.46677 | 124747.897 | 99.40 |
|
||
| ^3B2u | 2 | 0.6616102 | 18.00333 | 145206.647 | 98.91 |
|
||
| ^3B2u | 3 | 1.0355753 | 28.17944 | 227282.511 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0459651 | 28.46216 | 229562.795 | 96.80 |
|
||
| ^1B1g | 2 | 1.0502341 | 28.57832 | 230499.739 | 96.89 |
|
||
| ^1B1g | 3 | 1.2159268 | 33.08705 | 266865.080 | 97.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0331039 | 28.11219 | 226740.096 | 98.98 |
|
||
| ^3B1g | 2 | 1.0515629 | 28.61448 | 230791.384 | 98.89 |
|
||
| ^3B1g | 3 | 1.2035743 | 32.75092 | 264154.018 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6600467 | 17.96078 | 144863.510 | 97.05 |
|
||
| ^1B1u | 2 | 0.7010949 | 19.07776 | 153872.541 | 96.14 |
|
||
| ^1B1u | 3 | 0.7748034 | 21.08347 | 170049.700 | 96.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5947734 | 16.18461 | 130537.676 | 99.52 |
|
||
| ^3B1u | 2 | 0.6878651 | 18.71776 | 150968.949 | 98.97 |
|
||
| ^3B1u | 3 | 0.7638743 | 20.78608 | 167651.023 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6240464 | 16.98117 | 136962.347 | 96.96 |
|
||
| ^1B2g | 2 | 0.6588600 | 17.92849 | 144603.054 | 96.90 |
|
||
| ^1B2g | 3 | 1.1011866 | 29.96481 | 241682.532 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5948866 | 16.18769 | 130562.514 | 99.25 |
|
||
| ^3B2g | 2 | 0.6435474 | 17.51181 | 141242.322 | 99.11 |
|
||
| ^3B2g | 3 | 1.0775066 | 29.32044 | 236485.351 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6240464 | 16.98117 | 136962.347 | 96.96 |
|
||
| ^1B3g | 2 | 0.6588600 | 17.92849 | 144603.054 | 96.90 |
|
||
| ^1B3g | 3 | 1.1011866 | 29.96481 | 241682.532 | 96.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5948866 | 16.18769 | 130562.514 | 99.25 |
|
||
| ^3B3g | 2 | 0.6435474 | 17.51181 | 141242.322 | 99.11 |
|
||
| ^3B3g | 3 | 1.0775066 | 29.32044 | 236485.351 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.0159423 | 27.64520 | 222973.565 | 97.20 |
|
||
| ^1Au | 2 | 1.0164422 | 27.65880 | 223083.277 | 96.95 |
|
||
| ^1Au | 3 | 1.1925961 | 32.45219 | 261744.586 | 97.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9922369 | 27.00014 | 217770.824 | 99.13 |
|
||
| ^3Au | 2 | 1.0165968 | 27.66301 | 223117.208 | 98.95 |
|
||
| ^3Au | 3 | 1.1738157 | 31.94115 | 257622.770 | 99.37 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -105.5238759143
|
||
2 ^1Ag -105.5021349423
|
||
3 ^1Ag -105.4143063440
|
||
1 ^3Ag -105.6145589933
|
||
2 ^3Ag -105.5298831130
|
||
3 ^3Ag -105.4331753490
|
||
1 ^1B3u -105.5668976209
|
||
2 ^1B3u -105.5440734970
|
||
3 ^1B3u -105.1582761492
|
||
1 ^3B3u -105.6481940887
|
||
2 ^3B3u -105.5549771658
|
||
3 ^3B3u -105.1810120091
|
||
1 ^1B2u -105.5668976207
|
||
2 ^1B2u -105.5440734971
|
||
3 ^1B2u -105.1582761496
|
||
1 ^3B2u -105.6481940887
|
||
2 ^3B2u -105.5549771657
|
||
3 ^3B2u -105.1810120093
|
||
1 ^1B1g -105.1706222684
|
||
2 ^1B1g -105.1663532381
|
||
3 ^1B1g -105.0006605514
|
||
1 ^3B1g -105.1834834326
|
||
2 ^3B1g -105.1650244086
|
||
3 ^3B1g -105.0130130619
|
||
1 ^1B1u -105.5565406135
|
||
2 ^1B1u -105.5154924475
|
||
3 ^1B1u -105.4417838862
|
||
1 ^3B1u -105.6218139166
|
||
2 ^3B1u -105.5287221857
|
||
3 ^3B1u -105.4527130625
|
||
1 ^1B2g -105.5925409582
|
||
2 ^1B2g -105.5577273365
|
||
3 ^1B2g -105.1154006860
|
||
1 ^3B2g -105.6217007429
|
||
2 ^3B2g -105.5730399593
|
||
3 ^3B2g -105.1390807824
|
||
1 ^1B3g -105.5925409580
|
||
2 ^1B3g -105.5577273365
|
||
3 ^1B3g -105.1154006863
|
||
1 ^3B3g -105.6217007428
|
||
2 ^3B3g -105.5730399592
|
||
3 ^3B3g -105.1390807824
|
||
1 ^1Au -105.2006450121
|
||
2 ^1Au -105.2001451288
|
||
3 ^1Au -105.0239912417
|
||
1 ^3Au -105.2243504459
|
||
2 ^3Au -105.1999905262
|
||
3 ^3Au -105.0427716143
|
||
|
||
|
||
Total SCF energy: -105.9216706147
|
||
Total RSTAR energy: -106.2165873355
|
||
Total CCSD energy: -106.2284803502
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6927760 | 18.85139 | 152046.759 | 96.25 |
|
||
| ^1Ag | 2 | 0.7124983 | 19.38807 | 156375.306 | 95.98 |
|
||
| ^1Ag | 3 | 0.8031827 | 21.85571 | 176278.234 | 95.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6011039 | 16.35687 | 131927.051 | 99.39 |
|
||
| ^3Ag | 2 | 0.6872924 | 18.70218 | 150843.244 | 98.64 |
|
||
| ^3Ag | 3 | 0.7843184 | 21.34239 | 172137.996 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6474205 | 17.61721 | 142092.371 | 96.19 |
|
||
| ^1B3u | 2 | 0.6707206 | 18.25124 | 147206.156 | 95.77 |
|
||
| ^1B3u | 3 | 1.0555417 | 28.72275 | 231664.622 | 95.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5672195 | 15.43483 | 124490.291 | 99.24 |
|
||
| ^3B3u | 2 | 0.6592370 | 17.93875 | 144685.807 | 98.73 |
|
||
| ^3B3u | 3 | 1.0330204 | 28.10992 | 226721.770 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6474205 | 17.61721 | 142092.371 | 96.19 |
|
||
| ^1B2u | 2 | 0.6707206 | 18.25124 | 147206.156 | 95.77 |
|
||
| ^1B2u | 3 | 1.0555417 | 28.72275 | 231664.622 | 95.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5672195 | 15.43483 | 124490.291 | 99.24 |
|
||
| ^3B2u | 2 | 0.6592370 | 17.93875 | 144685.807 | 98.73 |
|
||
| ^3B2u | 3 | 1.0330204 | 28.10992 | 226721.770 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0421589 | 28.35859 | 228727.432 | 96.00 |
|
||
| ^1B1g | 2 | 1.0453868 | 28.44642 | 229435.888 | 95.93 |
|
||
| ^1B1g | 3 | 1.2039915 | 32.76227 | 264245.585 | 93.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0288487 | 27.99640 | 225806.180 | 98.77 |
|
||
| ^3B1g | 2 | 1.0468571 | 28.48643 | 229758.583 | 98.67 |
|
||
| ^3B1g | 3 | 1.1954479 | 32.52979 | 262370.485 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6574323 | 17.88964 | 144289.702 | 95.87 |
|
||
| ^1B1u | 2 | 0.7003917 | 19.05863 | 153718.203 | 95.29 |
|
||
| ^1B1u | 3 | 0.7760081 | 21.11625 | 170314.085 | 95.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5939469 | 16.16212 | 130356.269 | 99.40 |
|
||
| ^3B1u | 2 | 0.6872536 | 18.70112 | 150834.737 | 98.82 |
|
||
| ^3B1u | 3 | 0.7656303 | 20.83386 | 168036.430 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6208277 | 16.89358 | 136255.940 | 95.93 |
|
||
| ^1B2g | 2 | 0.6585505 | 17.92007 | 144535.132 | 96.26 |
|
||
| ^1B2g | 3 | 1.0995670 | 29.92074 | 241327.060 | 94.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5931843 | 16.14136 | 130188.894 | 99.11 |
|
||
| ^3B2g | 2 | 0.6418395 | 17.46534 | 140867.487 | 98.91 |
|
||
| ^3B2g | 3 | 1.0745976 | 29.24129 | 235846.900 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6208277 | 16.89358 | 136255.940 | 95.93 |
|
||
| ^1B3g | 2 | 0.6585505 | 17.92007 | 144535.132 | 96.26 |
|
||
| ^1B3g | 3 | 1.0995670 | 29.92074 | 241327.060 | 94.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5931843 | 16.14136 | 130188.894 | 99.11 |
|
||
| ^3B3g | 2 | 0.6418395 | 17.46534 | 140867.487 | 98.91 |
|
||
| ^3B3g | 3 | 1.0745976 | 29.24129 | 235846.900 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.0124952 | 27.55140 | 222217.017 | 95.85 |
|
||
| ^1Au | 2 | 1.0145016 | 27.60599 | 222657.362 | 96.74 |
|
||
| ^1Au | 3 | 1.1849962 | 32.24539 | 260076.609 | 95.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9909300 | 26.96458 | 217484.001 | 99.06 |
|
||
| ^3Au | 2 | 1.0119764 | 27.53728 | 222103.155 | 98.67 |
|
||
| ^3Au | 3 | 1.1655550 | 31.71636 | 255809.744 | 98.56 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -105.5357043363
|
||
2 ^1Ag -105.5159820224
|
||
3 ^1Ag -105.4252976129
|
||
1 ^3Ag -105.6273764695
|
||
2 ^3Ag -105.5411879516
|
||
3 ^3Ag -105.4441619224
|
||
1 ^1B3u -105.5810598654
|
||
2 ^1B3u -105.5577597469
|
||
3 ^1B3u -105.1729386585
|
||
1 ^3B3u -105.6612608418
|
||
2 ^3B3u -105.5692433013
|
||
3 ^3B3u -105.1954599495
|
||
1 ^1B2u -105.5810598653
|
||
2 ^1B2u -105.5577597468
|
||
3 ^1B2u -105.1729386584
|
||
1 ^3B2u -105.6612608418
|
||
2 ^3B2u -105.5692433011
|
||
3 ^3B2u -105.1954599494
|
||
1 ^1B1g -105.1863214769
|
||
2 ^1B1g -105.1830935140
|
||
3 ^1B1g -105.0244888640
|
||
1 ^3B1g -105.1996316808
|
||
2 ^3B1g -105.1816232086
|
||
3 ^3B1g -105.0330324505
|
||
1 ^1B1u -105.5710480900
|
||
2 ^1B1u -105.5280886780
|
||
3 ^1B1u -105.4524722738
|
||
1 ^3B1u -105.6345334827
|
||
2 ^3B1u -105.5412267160
|
||
3 ^3B1u -105.4628500339
|
||
1 ^1B2g -105.6076526031
|
||
2 ^1B2g -105.5699298259
|
||
3 ^1B2g -105.1289133487
|
||
1 ^3B2g -105.6352960980
|
||
2 ^3B2g -105.5866408491
|
||
3 ^3B2g -105.1538827962
|
||
1 ^1B3g -105.6076526030
|
||
2 ^1B3g -105.5699298259
|
||
3 ^1B3g -105.1289133486
|
||
1 ^3B3g -105.6352960980
|
||
2 ^3B3g -105.5866408490
|
||
3 ^3B3g -105.1538827962
|
||
1 ^1Au -105.2159851105
|
||
2 ^1Au -105.2139787522
|
||
3 ^1Au -105.0434841166
|
||
1 ^3Au -105.2375503221
|
||
2 ^3Au -105.2165039080
|
||
3 ^3Au -105.0629253858
|
||
|
||
|
||
Total SCF energy: -105.9216706147
|
||
Total RSTAR energy: -106.2284803502
|
||
Total CC3 energy: -106.2359766887
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.6922092 | 18.83597 | 151922.353 | 95.45 |
|
||
| ^1Ag | 2 | 0.7106936 | 19.33896 | 155979.221 | 95.12 |
|
||
| ^1Ag | 3 | 0.8014520 | 21.80862 | 175898.378 | 94.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.6018309 | 16.37665 | 132086.618 | 99.28 |
|
||
| ^3Ag | 2 | 0.6865727 | 18.68259 | 150685.287 | 98.28 |
|
||
| ^3Ag | 3 | 0.7832741 | 21.31397 | 171908.797 | 98.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6476433 | 17.62327 | 142141.269 | 95.50 |
|
||
| ^1B3u | 2 | 0.6698488 | 18.22751 | 147014.816 | 94.77 |
|
||
| ^1B3u | 3 | 1.0531883 | 28.65871 | 231148.105 | 94.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5682982 | 15.46418 | 124727.047 | 99.12 |
|
||
| ^3B3u | 2 | 0.6588266 | 17.92758 | 144595.717 | 98.43 |
|
||
| ^3B3u | 3 | 1.0312830 | 28.06264 | 226340.460 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6476433 | 17.62327 | 142141.269 | 95.50 |
|
||
| ^1B2u | 2 | 0.6698488 | 18.22751 | 147014.816 | 94.77 |
|
||
| ^1B2u | 3 | 1.0531883 | 28.65871 | 231148.105 | 94.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5682982 | 15.46418 | 124727.047 | 99.12 |
|
||
| ^3B2u | 2 | 0.6588266 | 17.92758 | 144595.717 | 98.43 |
|
||
| ^3B2u | 3 | 1.0312830 | 28.06264 | 226340.460 | 98.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 1.0403419 | 28.30914 | 228328.646 | 94.90 |
|
||
| ^1B1g | 2 | 1.0437157 | 28.40095 | 229069.107 | 94.78 |
|
||
| ^1B1g | 3 | 1.1912621 | 32.41589 | 261451.805 | 59.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 1.0276365 | 27.96341 | 225540.134 | 98.40 |
|
||
| ^3B1g | 2 | 1.0451486 | 28.43994 | 229383.595 | 98.25 |
|
||
| ^3B1g | 3 | 1.1942167 | 32.49629 | 262100.269 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.6566492 | 17.86833 | 144117.847 | 95.13 |
|
||
| ^1B1u | 2 | 0.6991513 | 19.02487 | 153445.965 | 94.23 |
|
||
| ^1B1u | 3 | 0.7752364 | 21.09526 | 170144.722 | 94.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5946829 | 16.18215 | 130517.814 | 99.29 |
|
||
| ^3B1u | 2 | 0.6873394 | 18.70346 | 150853.552 | 98.53 |
|
||
| ^3B1u | 3 | 0.7648973 | 20.81391 | 167875.557 | 98.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6209597 | 16.89717 | 136284.893 | 95.21 |
|
||
| ^1B2g | 2 | 0.6581807 | 17.91001 | 144453.969 | 95.42 |
|
||
| ^1B2g | 3 | 1.0959455 | 29.82219 | 240532.227 | 92.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5936712 | 16.15462 | 130295.768 | 98.94 |
|
||
| ^3B2g | 2 | 0.6419911 | 17.46947 | 140900.757 | 98.68 |
|
||
| ^3B2g | 3 | 1.0709602 | 29.14231 | 235048.585 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6209597 | 16.89717 | 136284.893 | 95.21 |
|
||
| ^1B3g | 2 | 0.6581807 | 17.91001 | 144453.969 | 95.42 |
|
||
| ^1B3g | 3 | 1.0959455 | 29.82219 | 240532.227 | 92.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5936712 | 16.15462 | 130295.768 | 98.94 |
|
||
| ^3B3g | 2 | 0.6419911 | 17.46947 | 140900.757 | 98.68 |
|
||
| ^3B3g | 3 | 1.0709602 | 29.14231 | 235048.585 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 1.0107754 | 27.50460 | 221839.566 | 94.68 |
|
||
| ^1Au | 2 | 1.0134740 | 27.57803 | 222431.825 | 95.98 |
|
||
| ^1Au | 3 | 1.1831528 | 32.19522 | 259672.016 | 92.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9908336 | 26.96195 | 217462.839 | 98.82 |
|
||
| ^3Au | 2 | 1.0100538 | 27.48496 | 221681.185 | 98.25 |
|
||
| ^3Au | 3 | 1.1601775 | 31.57004 | 254629.531 | 94.47 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -105.5437675074
|
||
2 ^1Ag -105.5252830576
|
||
3 ^1Ag -105.4345247010
|
||
1 ^3Ag -105.6341457701
|
||
2 ^3Ag -105.5494039965
|
||
3 ^3Ag -105.4527025694
|
||
1 ^1B3u -105.5883334089
|
||
2 ^1B3u -105.5661278933
|
||
3 ^1B3u -105.1827884184
|
||
1 ^3B3u -105.6676784415
|
||
2 ^3B3u -105.5771501192
|
||
3 ^3B3u -105.2046936624
|
||
1 ^1B2u -105.5883334089
|
||
2 ^1B2u -105.5661278933
|
||
3 ^1B2u -105.1827884184
|
||
1 ^3B2u -105.6676784415
|
||
2 ^3B2u -105.5771501193
|
||
3 ^3B2u -105.2046936624
|
||
1 ^1B1g -105.1956348222
|
||
2 ^1B1g -105.1922610335
|
||
3 ^1B1g -105.0447146000
|
||
1 ^3B1g -105.2083402160
|
||
2 ^3B1g -105.1908281172
|
||
3 ^3B1g -105.0417599816
|
||
1 ^1B1u -105.5793274579
|
||
2 ^1B1u -105.5368254211
|
||
3 ^1B1u -105.4607402884
|
||
1 ^3B1u -105.6412937668
|
||
2 ^3B1u -105.5486373253
|
||
3 ^3B1u -105.4710793644
|
||
1 ^1B2g -105.6150170226
|
||
2 ^1B2g -105.5777959720
|
||
3 ^1B2g -105.1400312109
|
||
1 ^3B2g -105.6423054820
|
||
2 ^3B2g -105.5939855984
|
||
3 ^3B2g -105.1650165256
|
||
1 ^1B3g -105.6150170226
|
||
2 ^1B3g -105.5777959720
|
||
3 ^1B3g -105.1400312110
|
||
1 ^3B3g -105.6423054820
|
||
2 ^3B3g -105.5939855984
|
||
3 ^3B3g -105.1650165256
|
||
1 ^1Au -105.2252012425
|
||
2 ^1Au -105.2225027155
|
||
3 ^1Au -105.0528239177
|
||
1 ^3Au -105.2451430815
|
||
2 ^3Au -105.2259228822
|
||
3 ^3Au -105.0757991709
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 4731.160 1013.872
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:15 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 18 minutes 52 seconds
|
||
Total wall time used in DALTON: 16 minutes 54 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:34:15 2019
|
||
Host name : nazare014.cluster
|