17179 lines
772 KiB
Plaintext
17179 lines
772 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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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) : Thu Jan 23 20:04:57 2020
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Host name : nazare053.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
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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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|
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
|
||
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.100
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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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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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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|
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Symmetry class found: D(oo,h)
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|
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Symmetry Independent Centres
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||
----------------------------
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7 : 0.00000000 0.00000000 0.55000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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|
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SYMGRP: Point group information
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-------------------------------
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|
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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|
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
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* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
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* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
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||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
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||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000
|
||
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: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.41 seconds
|
||
Total CPU time used in HERMIT: 2.60 seconds
|
||
Total wall time used in HERMIT: 0.66 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-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) : Thu Jan 23 20:04:57 2020
|
||
Host name : nazare053.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 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
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.25 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -102.502930509 7.35D+00 -1.03D+02 2 1 1 0 2 0 1 0
|
||
Virial theorem: -V/T = 1.915139
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -105.692101230 3.59D+00 -3.19D+00 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.850754
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -105.954170925 4.60D-01 -2.62D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.887662
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -105.962268604 7.14D-02 -8.10D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.890534
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -105.962685238 1.23D-02 -4.17D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.891077
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -105.962698844 1.65D-03 -1.36D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.891050
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -105.962699082 3.11D-04 -2.38D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.891053
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -105.962699087 2.81D-05 -5.06D-09 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.891050
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -105.962699087 2.80D-06 -9.18D-11 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.891050
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -105.962699087 3.92D-07 -1.05D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -105.962699087043 3.92D-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 -15.81728622 -1.53287536 -0.64093412 0.29322831 0.39504401
|
||
0.79695833 1.08849240 1.17002863 1.88034139 2.53009317
|
||
2.77312726 3.04493901 3.23572079 3.65301861 5.36751779
|
||
6.38128560 6.72156628 6.96791852 8.11739211 8.39524809
|
||
9.13276427 10.01930234 10.25822186
|
||
|
||
2 B3u -1.03237004 0.29474041 1.12418353 1.20921589 2.48878871
|
||
2.70411405 2.96984837 4.57480589 7.18172150 7.48365085
|
||
8.56511611 8.63217094 9.43027434 13.39006632 15.74711038
|
||
26.14875790
|
||
|
||
3 B2u -1.03237004 0.29474041 1.12418353 1.20921589 2.48878871
|
||
2.70411405 2.96984837 4.57480589 7.18172150 7.48365085
|
||
8.56511611 8.63217094 9.43027435 13.39006632 15.74711038
|
||
26.14875790
|
||
|
||
4 B1g 0.79695833 2.53009317 3.23572079 6.72156628 6.96791852
|
||
8.39524809 10.01930234 11.24776386
|
||
|
||
5 B1u -15.50376849 -0.57024277 0.27513325 0.61538084 1.01943110
|
||
1.16519603 1.42221642 2.22116364 2.64875760 2.79801190
|
||
3.58961849 4.12256355 4.50867669 4.89073831 6.78937661
|
||
7.80707476 7.90291246 8.07057353 8.14551259 10.17354326
|
||
10.45826651 13.73169525
|
||
|
||
6 B2g 0.34061476 0.76332370 1.47191452 2.40531495 3.17905828
|
||
3.24687521 3.94755114 5.91838915 8.07489237 8.49727374
|
||
9.35428010 11.32238361 11.32704608 14.43012056 19.77045668
|
||
30.21969229
|
||
|
||
7 B3g 0.34061476 0.76332370 1.47191452 2.40531495 3.17905828
|
||
3.24687521 3.94755114 5.91838915 8.07489237 8.49727374
|
||
9.35428010 11.32238361 11.32704608 14.43012056 19.77045669
|
||
30.21969229
|
||
|
||
8 Au 1.16519603 2.79801190 4.89073831 7.90291246 8.07057353
|
||
10.17354326 14.56131539 17.66223239
|
||
|
||
E(LUMO) : 0.27513325 au (symmetry 5)
|
||
- E(HOMO) : -0.57024277 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.84537602 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.654 0.333
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -105.962699087043
|
||
@ Nuclear repulsion: 44.545454545455
|
||
@ Electronic energy: -150.508153632498
|
||
|
||
@ Final gradient norm: 0.000000391534
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:04:58 2020
|
||
Host name : nazare053.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7047 -0.0177 -0.0005 0.0662 -0.0262 0.0000 -0.0545
|
||
2 N :s 0.0488 0.9926 -0.1026 0.1051 0.0291 0.0000 -0.4523
|
||
3 N :s 0.0181 -0.0786 0.0366 -0.4072 0.9793 0.0000 2.5766
|
||
4 N :s -0.0151 -0.3114 0.2232 1.1725 1.4043 0.0000 4.8641
|
||
5 N :s -0.0115 -0.2459 0.2855 2.8710 -1.3204 0.0000 -1.2417
|
||
6 N :pz -0.0811 -0.6753 1.0644 -0.2969 -0.1818 0.0000 0.4580
|
||
7 N :pz 0.0384 0.0601 -0.0806 -0.1658 -0.1428 -0.0000 -1.2084
|
||
8 N :pz 0.0219 0.3308 -0.3092 1.4604 2.4443 0.0000 10.2981
|
||
9 N :pz 0.0199 0.1589 -0.1411 0.7961 3.3948 0.0000 3.5290
|
||
10 N :dxx -0.0044 -0.0013 0.0077 -0.0250 0.0130 0.0913 0.0316
|
||
11 N :dyy -0.0044 -0.0013 0.0077 -0.0250 0.0130 -0.0913 0.0316
|
||
12 N :dzz 0.0101 0.0103 -0.0213 0.0163 0.0006 -0.0000 0.0089
|
||
13 N :dxx 0.0042 0.0004 -0.0044 -0.1102 0.0391 -0.4159 0.0263
|
||
14 N :dyy 0.0042 0.0004 -0.0044 -0.1102 0.0391 0.4159 0.0263
|
||
15 N :dzz -0.0525 -0.0058 0.0589 -0.5211 -0.0146 -0.0000 -0.6971
|
||
16 N :dxx -0.0015 0.0020 -0.0070 -0.4742 0.4877 0.3047 0.8938
|
||
17 N :dyy -0.0015 0.0020 -0.0070 -0.4742 0.4877 -0.3047 0.8938
|
||
18 N :dzz -0.0010 -0.0045 -0.0070 -1.0900 -0.5927 -0.0000 -2.8366
|
||
19 N :fxxz 0.0005 -0.0018 -0.0023 0.0115 -0.0010 -0.0032 -0.0098
|
||
20 N :fyyz 0.0005 -0.0018 -0.0023 0.0115 -0.0010 0.0032 -0.0098
|
||
21 N :fzzz 0.0005 -0.0024 0.0001 0.0376 0.0010 0.0000 0.0375
|
||
22 N :fxxz 0.0028 -0.0113 0.0057 -0.0425 -0.1107 -0.0067 -0.5807
|
||
23 N :fyyz 0.0028 -0.0113 0.0057 -0.0425 -0.1107 0.0067 -0.5807
|
||
24 N :fzzz 0.0049 -0.0099 0.0041 0.0304 -0.0048 0.0000 -0.2176
|
||
25 N :g500 -0.0007 -0.0000 0.0008 -0.0065 0.0072 0.0394 0.0149
|
||
26 N :g500 -0.0013 -0.0000 0.0017 -0.0130 0.0144 0.0000 0.0297
|
||
27 N :g500 0.0038 0.0014 -0.0052 0.0191 0.0029 0.0474 0.0340
|
||
28 N :g500 -0.0007 -0.0000 0.0008 -0.0065 0.0072 -0.0394 0.0149
|
||
29 N :g500 0.0038 0.0014 -0.0052 0.0191 0.0029 -0.0474 0.0340
|
||
30 N :g500 0.0043 0.0014 -0.0064 0.0140 -0.0078 -0.0000 -0.0019
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.1440 -0.1942 0.0000 -0.0562 -0.3242 -0.0000
|
||
2 N :s 0.9682 -0.6905 0.0000 0.3697 -0.9148 -0.0000
|
||
3 N :s -1.0140 4.7314 0.0000 3.3677 2.1529 0.0000
|
||
4 N :s 5.9127 14.0861 -0.0000 -12.6842 -2.7440 -0.0000
|
||
5 N :s 3.3784 -0.3505 -0.0000 -2.7475 -1.6228 -0.0000
|
||
6 N :pz 0.4342 -0.4256 -0.0000 -0.4144 0.5418 -0.0000
|
||
7 N :pz -1.1099 -6.6726 0.0000 4.3713 -2.7579 0.0000
|
||
8 N :pz 6.4245 38.8739 -0.0000 -16.1216 10.6253 0.0000
|
||
9 N :pz 0.2347 2.5383 0.0000 1.1532 -0.6808 0.0000
|
||
10 N :dxx -0.0490 0.0324 0.1972 0.0772 0.1092 0.0489
|
||
11 N :dyy -0.0490 0.0324 -0.1972 0.0772 0.1092 -0.0489
|
||
12 N :dzz 0.0557 0.3285 -0.0000 -0.2497 0.1394 -0.0000
|
||
13 N :dxx -0.3127 -0.2422 -1.3354 0.6591 0.3023 -0.5152
|
||
14 N :dyy -0.3127 -0.2422 1.3354 0.6591 0.3023 0.5152
|
||
15 N :dzz -1.5793 -4.1991 0.0000 3.9791 -0.0340 0.0000
|
||
16 N :dxx -1.0358 0.7703 0.2686 1.2227 0.7721 0.0880
|
||
17 N :dyy -1.0358 0.7703 -0.2686 1.2227 0.7721 -0.0880
|
||
18 N :dzz -2.6624 -6.5234 0.0000 2.4827 0.3263 -0.0000
|
||
19 N :fxxz 0.0136 -0.0586 -0.0043 0.0214 -0.0868 0.0423
|
||
20 N :fyyz 0.0136 -0.0586 0.0043 0.0214 -0.0868 -0.0423
|
||
21 N :fzzz 0.1061 0.2076 -0.0000 -0.2159 -0.0575 -0.0000
|
||
22 N :fxxz -0.3486 -2.7363 0.0667 1.4261 -1.1125 -0.4981
|
||
23 N :fyyz -0.3486 -2.7363 -0.0667 1.4261 -1.1125 0.4981
|
||
24 N :fzzz -0.1466 -1.9316 0.0000 1.3700 -1.3933 -0.0000
|
||
25 N :g500 -0.0166 0.0139 0.1034 0.0406 0.0256 0.0164
|
||
26 N :g500 -0.0332 0.0279 0.0000 0.0812 0.0512 0.0000
|
||
27 N :g500 0.0625 0.2454 0.1253 -0.1966 0.0645 0.0642
|
||
28 N :g500 -0.0166 0.0139 -0.1034 0.0406 0.0256 -0.0164
|
||
29 N :g500 0.0625 0.2454 -0.1253 -0.1966 0.0645 -0.0642
|
||
30 N :g500 0.0444 0.1515 -0.0000 -0.1756 0.0598 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.8853 -0.2283 0.4885 -0.4560 -0.0000 0.0081 0.5803
|
||
2 N :px -0.0408 0.5662 0.9701 -1.7108 -0.0000 -0.4669 -2.3110
|
||
3 N :px -0.2499 -2.3940 -5.8460 4.8181 0.0000 -3.8864 7.2673
|
||
4 N :px -0.1790 0.9792 0.6829 -0.3348 -0.0000 0.3935 -0.6263
|
||
5 N :dxz -0.0413 0.0025 -0.1013 -0.0316 0.0000 -0.0734 -0.0345
|
||
6 N :dxz 0.0335 0.0472 0.3327 0.2289 -0.0000 0.7867 0.0392
|
||
7 N :dxz -0.0190 -0.0276 -1.2305 -1.5163 0.0000 -1.7554 -0.8346
|
||
8 N :fxxx -0.0013 0.0165 0.0334 -0.0255 0.0132 0.0400 -0.0648
|
||
9 N :fxyy -0.0013 0.0165 0.0334 -0.0255 -0.0395 0.0400 -0.0648
|
||
10 N :fxzz 0.0068 0.0071 0.0362 0.0037 -0.0000 0.0976 -0.0250
|
||
11 N :fxxx 0.0056 0.2621 0.5413 -0.6514 -0.1185 0.2710 -1.1767
|
||
12 N :fxyy 0.0056 0.2621 0.5413 -0.6514 0.3554 0.2710 -1.1767
|
||
13 N :fxzz 0.0058 0.2691 0.8350 -0.2635 -0.0000 1.5104 -0.5255
|
||
14 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 -0.0022 -0.0603 -0.0064
|
||
15 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 0.0066 -0.0603 -0.0064
|
||
16 N :g500 -0.0081 0.0003 -0.0609 -0.0714 0.0000 -0.1842 -0.0681
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px -0.1496 -2.3523 -0.0000 2.1814
|
||
2 N :px -1.9102 2.1075 -0.0000 0.8964
|
||
3 N :px -1.0462 5.6499 0.0000 -2.5724
|
||
4 N :px 0.1603 0.2751 0.0000 -0.4822
|
||
5 N :dxz -0.1352 0.5475 0.0000 0.0130
|
||
6 N :dxz -0.4547 -2.1425 -0.0000 -0.7660
|
||
7 N :dxz -1.2526 0.7180 -0.0000 0.7472
|
||
8 N :fxxx 0.0124 -0.0622 0.0492 -0.1614
|
||
9 N :fxyy 0.0124 -0.0622 -0.1476 -0.1614
|
||
10 N :fxzz 0.1079 -0.3331 -0.0000 0.0660
|
||
11 N :fxxx -0.0864 -0.5918 -0.0406 0.3728
|
||
12 N :fxyy -0.0864 -0.5918 0.1218 0.3728
|
||
13 N :fxzz 1.4786 -1.2369 0.0000 -0.4337
|
||
14 N :g500 -0.0798 0.1446 -0.1100 0.0591
|
||
15 N :g500 -0.0798 0.1446 0.3300 0.0591
|
||
16 N :g500 -0.2137 0.5940 -0.0000 0.3604
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.8853 -0.2283 0.4885 -0.4560 0.0000 0.0081 0.5803
|
||
2 N :py -0.0408 0.5662 0.9701 -1.7108 0.0000 -0.4669 -2.3110
|
||
3 N :py -0.2499 -2.3940 -5.8460 4.8181 -0.0000 -3.8864 7.2673
|
||
4 N :py -0.1790 0.9792 0.6829 -0.3348 0.0000 0.3935 -0.6263
|
||
5 N :dyz -0.0413 0.0025 -0.1013 -0.0316 -0.0000 -0.0734 -0.0345
|
||
6 N :dyz 0.0335 0.0472 0.3327 0.2289 0.0000 0.7867 0.0392
|
||
7 N :dyz -0.0190 -0.0276 -1.2305 -1.5163 -0.0000 -1.7554 -0.8346
|
||
8 N :fxxy -0.0013 0.0165 0.0334 -0.0255 -0.0395 0.0400 -0.0648
|
||
9 N :fyyy -0.0013 0.0165 0.0334 -0.0255 0.0132 0.0400 -0.0648
|
||
10 N :fyzz 0.0068 0.0071 0.0362 0.0037 0.0000 0.0976 -0.0250
|
||
11 N :fxxy 0.0056 0.2621 0.5413 -0.6514 0.3554 0.2710 -1.1767
|
||
12 N :fyyy 0.0056 0.2621 0.5413 -0.6514 -0.1185 0.2710 -1.1767
|
||
13 N :fyzz 0.0058 0.2691 0.8350 -0.2635 0.0000 1.5104 -0.5255
|
||
14 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 0.0066 -0.0603 -0.0064
|
||
15 N :g500 -0.0067 -0.0038 -0.0379 -0.0183 -0.0022 -0.0603 -0.0064
|
||
16 N :g500 -0.0081 0.0003 -0.0609 -0.0714 -0.0000 -0.1842 -0.0681
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py -0.1496 -2.3523 -0.0000 2.1814
|
||
2 N :py -1.9102 2.1075 0.0000 0.8964
|
||
3 N :py -1.0462 5.6499 0.0000 -2.5724
|
||
4 N :py 0.1603 0.2751 0.0000 -0.4822
|
||
5 N :dyz -0.1352 0.5475 0.0000 0.0130
|
||
6 N :dyz -0.4547 -2.1425 -0.0000 -0.7660
|
||
7 N :dyz -1.2526 0.7180 0.0000 0.7472
|
||
8 N :fxxy 0.0124 -0.0622 -0.1476 -0.1614
|
||
9 N :fyyy 0.0124 -0.0622 0.0492 -0.1614
|
||
10 N :fyzz 0.1079 -0.3331 -0.0000 0.0660
|
||
11 N :fxxy -0.0864 -0.5918 0.1218 0.3728
|
||
12 N :fyyy -0.0864 -0.5918 -0.0406 0.3728
|
||
13 N :fyzz 1.4786 -1.2369 -0.0000 -0.4337
|
||
14 N :g500 -0.0798 0.1446 0.3300 0.0591
|
||
15 N :g500 -0.0798 0.1446 -0.1100 0.0591
|
||
16 N :g500 -0.2137 0.5940 0.0000 0.3604
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy -0.1826 -0.3945 -0.0978 -0.0000 2.0203 0.0851 -1.5883
|
||
2 N :dxy 0.8318 2.6709 1.0304 0.0000 -9.2022 -1.4815 10.7475
|
||
3 N :dxy -0.6093 -0.5372 -0.1759 -0.0000 0.6870 0.1025 -0.5263
|
||
4 N :fxyz 0.0064 0.0086 -0.0845 0.0000 -0.1502 0.6461 0.0345
|
||
5 N :fxyz 0.0134 -0.1334 0.9962 0.0000 -0.1663 -0.7472 -0.0805
|
||
6 N :g500 -0.0787 -0.2067 -0.0328 0.1712 0.8930 0.0551 -1.2299
|
||
7 N :g500 -0.0787 -0.2067 -0.0328 -0.1712 0.8930 0.0551 -1.2299
|
||
8 N :g500 -0.0948 -0.2507 -0.1284 -0.0000 1.2545 0.6211 -1.1441
|
||
|
||
Orbital 8
|
||
1 N :dxy 1.7108
|
||
2 N :dxy -4.6908
|
||
3 N :dxy 0.2846
|
||
4 N :fxyz 0.3044
|
||
5 N :fxyz 0.2805
|
||
6 N :g500 0.6046
|
||
7 N :g500 0.6046
|
||
8 N :g500 -0.1282
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7135 -0.0031 0.0334 -0.0578 -0.1066 0.0000 0.0642
|
||
2 N :s 0.0046 0.5366 0.3270 -0.3925 -0.1291 0.0000 0.0545
|
||
3 N :s 0.0037 -0.0152 1.4857 -7.5698 -8.9123 0.0000 10.0118
|
||
4 N :s -0.0042 -0.1633 16.8634 -56.6368 -83.6790 0.0000 47.8709
|
||
5 N :s -0.0162 -0.6452 50.6086 130.6862 -11.0299 -0.0000-126.0924
|
||
6 N :pz -0.0335 0.4016 0.1931 -0.0975 0.0985 -0.0000 -0.3580
|
||
7 N :pz 0.0275 0.0338 -1.9729 -4.9768 2.2478 0.0000 10.1952
|
||
8 N :pz -0.0057 -0.0123 -6.0916 39.0153 41.5943 -0.0000 -51.7563
|
||
9 N :pz 0.0101 0.1431 -10.2737 -20.6164 3.7640 0.0000 18.7636
|
||
10 N :dxx -0.0021 0.0014 -0.0020 0.0509 0.0404 -0.0320 -0.0785
|
||
11 N :dyy -0.0021 0.0014 -0.0020 0.0509 0.0404 0.0320 -0.0785
|
||
12 N :dzz 0.0019 0.0014 -0.0294 -0.0117 0.0622 -0.0000 0.0283
|
||
13 N :dxx 0.0004 0.0091 -0.2884 -0.9148 0.2060 -0.1907 1.7604
|
||
14 N :dyy 0.0004 0.0091 -0.2884 -0.9148 0.2060 0.1907 1.7604
|
||
15 N :dzz -0.0124 -0.0015 0.8171 -0.6861 -2.6311 0.0000 0.1631
|
||
16 N :dxx 0.0026 0.0384 -1.0772 -7.2867 -1.7741 -1.2746 10.7739
|
||
17 N :dyy 0.0026 0.0384 -1.0772 -7.2867 -1.7741 1.2746 10.7739
|
||
18 N :dzz 0.0030 0.0208 0.0503 -9.0262 -6.1312 0.0000 11.1309
|
||
19 N :fxxz -0.0004 0.0001 0.0365 0.0493 -0.0646 0.0329 -0.1156
|
||
20 N :fyyz -0.0004 0.0001 0.0365 0.0493 -0.0646 -0.0329 -0.1156
|
||
21 N :fzzz -0.0007 0.0004 -0.0042 -0.0206 -0.0007 0.0000 0.0401
|
||
22 N :fxxz 0.0037 0.0104 -0.1340 -2.8259 -1.4066 0.3676 4.6459
|
||
23 N :fyyz 0.0037 0.0104 -0.1340 -2.8259 -1.4066 -0.3676 4.6459
|
||
24 N :fzzz 0.0035 0.0105 -0.2012 -2.7101 -1.1468 0.0000 4.5700
|
||
25 N :g500 -0.0004 0.0000 0.0094 0.0458 0.0041 -0.0086 -0.0828
|
||
26 N :g500 -0.0007 0.0000 0.0189 0.0917 0.0082 -0.0000 -0.1655
|
||
27 N :g500 0.0005 0.0007 -0.0437 -0.0655 0.0730 -0.0482 0.1463
|
||
28 N :g500 -0.0004 0.0000 0.0094 0.0458 0.0041 0.0086 -0.0828
|
||
29 N :g500 0.0005 0.0007 -0.0437 -0.0655 0.0730 0.0482 0.1463
|
||
30 N :g500 0.0010 0.0004 -0.0495 -0.0850 0.0757 -0.0000 0.1809
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s 0.2077 -0.1297 -0.0000 0.1500 0.1790
|
||
2 N :s 1.2584 -0.7727 -0.0000 0.5737 0.1688
|
||
3 N :s 13.0931 -15.1567 -0.0000 -16.2323 19.7235
|
||
4 N :s 133.7913 -32.8677 -0.0000 101.9452 121.5371
|
||
5 N :s 19.4365 102.9423 0.0000 6.8666 44.3204
|
||
6 N :pz 0.3313 -0.3766 0.0000 -0.2089 0.6392
|
||
7 N :pz -5.0556 -17.5525 -0.0000 0.6021 -18.9184
|
||
8 N :pz -64.4466 73.7945 0.0000 -25.2597 -38.3835
|
||
9 N :pz -4.7204 -14.1787 -0.0000 -1.0028 -7.5759
|
||
10 N :dxx -0.0485 0.1415 -0.0283 -0.0554 -0.0535
|
||
11 N :dyy -0.0485 0.1415 0.0283 -0.0554 -0.0535
|
||
12 N :dzz -0.1516 -0.0825 -0.0000 -0.2320 -0.1612
|
||
13 N :dxx -0.5554 -2.8190 -0.6392 0.1892 -2.6033
|
||
14 N :dyy -0.5554 -2.8190 0.6392 0.1892 -2.6033
|
||
15 N :dzz 4.4751 0.1037 0.0000 -0.9625 8.4858
|
||
16 N :dxx 1.1866 -12.8707 -1.2339 -1.3073 -3.1923
|
||
17 N :dyy 1.1866 -12.8707 1.2339 -1.3073 -3.1923
|
||
18 N :dzz 6.9372 -13.6708 -0.0000 0.3231 1.6830
|
||
19 N :fxxz 0.1164 0.1872 0.1032 -0.1592 0.3345
|
||
20 N :fyyz 0.1164 0.1872 -0.1032 -0.1592 0.3345
|
||
21 N :fzzz -0.0092 -0.0746 -0.0000 -0.0146 -0.0554
|
||
22 N :fxxz 1.7570 -7.7679 1.0600 -2.7788 -0.5825
|
||
23 N :fyyz 1.7570 -7.7679 -1.0600 -2.7788 -0.5825
|
||
24 N :fzzz 1.4188 -7.5887 -0.0000 -0.3524 -1.4694
|
||
25 N :g500 0.0016 0.1382 -0.0072 -0.0412 0.0766
|
||
26 N :g500 0.0032 0.2764 0.0000 -0.0824 0.1532
|
||
27 N :g500 -0.1527 -0.2442 -0.1122 -0.0159 -0.3864
|
||
28 N :g500 0.0016 0.1382 0.0072 -0.0412 0.0766
|
||
29 N :g500 -0.1527 -0.2442 0.1122 -0.0159 -0.3864
|
||
30 N :g500 -0.1690 -0.3137 -0.0000 -0.1625 -0.4283
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.1721 -0.5307 -0.5888 -0.8894 -0.0000 0.5145 0.5643
|
||
2 N :px 0.5452 0.9257 -0.7071 -3.7107 0.0000 -4.6058 -7.7726
|
||
3 N :px 2.4917 5.7232 -25.4497 53.9683 -0.0000 -1.0193 59.5616
|
||
4 N :px 3.5990 3.8697 -3.8632 1.9446 0.0000 -2.2853 0.5329
|
||
5 N :dxz 0.0161 -0.0028 -0.0625 0.0484 -0.0000 0.0132 -0.1222
|
||
6 N :dxz -0.6976 -1.3855 3.7286 -5.1498 -0.0000 3.0287 -1.2499
|
||
7 N :dxz -1.2056 -2.7223 7.1924 -9.3578 -0.0000 2.5964 -8.2904
|
||
8 N :fxxx -0.0047 -0.0117 0.0607 -0.1524 0.0063 -0.0165 -0.1482
|
||
9 N :fxyy -0.0047 -0.0117 0.0607 -0.1524 -0.0188 -0.0165 -0.1482
|
||
10 N :fxzz 0.0429 0.0818 -0.1687 0.1367 0.0000 -0.2322 -0.1854
|
||
11 N :fxxx 0.0151 -0.0420 0.9240 -3.2854 -0.2897 -0.7309 -4.8369
|
||
12 N :fxyy 0.0151 -0.0420 0.9240 -3.2854 0.8691 -0.7309 -4.8369
|
||
13 N :fxzz 0.1641 0.2763 0.0649 -2.0801 0.0000 -1.9202 -3.4589
|
||
14 N :g500 0.0343 0.0571 -0.1265 0.0764 0.0384 -0.1599 -0.1944
|
||
15 N :g500 0.0343 0.0571 -0.1265 0.0764 -0.1151 -0.1599 -0.1944
|
||
16 N :g500 0.0171 0.0250 -0.0623 0.0436 0.0000 -0.0370 -0.1594
|
||
|
||
Orbital 8 9 10
|
||
1 N :px 1.4720 0.0000 -1.8697
|
||
2 N :px 13.9497 -0.0000 7.6703
|
||
3 N :px -16.6960 0.0000 16.2908
|
||
4 N :px 1.2412 -0.0000 1.3867
|
||
5 N :dxz 0.1841 -0.0000 0.2553
|
||
6 N :dxz -12.0546 0.0000 -11.3687
|
||
7 N :dxz -0.4771 0.0000 -3.1836
|
||
8 N :fxxx -0.0283 0.0202 -0.1246
|
||
9 N :fxyy -0.0283 -0.0606 -0.1246
|
||
10 N :fxzz 0.7975 -0.0000 0.5463
|
||
11 N :fxxx 2.6575 -0.2273 -0.7495
|
||
12 N :fxyy 2.6575 0.6820 -0.7495
|
||
13 N :fxzz 3.9663 -0.0000 0.8285
|
||
14 N :g500 0.6502 0.2387 0.9663
|
||
15 N :g500 0.6502 -0.7161 0.9663
|
||
16 N :g500 0.3338 -0.0000 0.2443
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.1721 -0.5307 -0.5888 -0.8894 0.0000 0.5145 0.5643
|
||
2 N :py 0.5452 0.9257 -0.7071 -3.7107 -0.0000 -4.6058 -7.7726
|
||
3 N :py 2.4917 5.7232 -25.4497 53.9683 -0.0000 -1.0193 59.5616
|
||
4 N :py 3.5990 3.8697 -3.8632 1.9446 -0.0000 -2.2853 0.5329
|
||
5 N :dyz 0.0161 -0.0028 -0.0625 0.0484 -0.0000 0.0132 -0.1222
|
||
6 N :dyz -0.6976 -1.3855 3.7286 -5.1498 0.0000 3.0287 -1.2499
|
||
7 N :dyz -1.2056 -2.7223 7.1924 -9.3578 0.0000 2.5964 -8.2904
|
||
8 N :fxxy -0.0047 -0.0117 0.0607 -0.1524 -0.0188 -0.0165 -0.1482
|
||
9 N :fyyy -0.0047 -0.0117 0.0607 -0.1524 0.0063 -0.0165 -0.1482
|
||
10 N :fyzz 0.0429 0.0818 -0.1687 0.1367 -0.0000 -0.2322 -0.1854
|
||
11 N :fxxy 0.0151 -0.0420 0.9240 -3.2854 0.8691 -0.7309 -4.8369
|
||
12 N :fyyy 0.0151 -0.0420 0.9240 -3.2854 -0.2897 -0.7309 -4.8369
|
||
13 N :fyzz 0.1641 0.2763 0.0649 -2.0801 -0.0000 -1.9202 -3.4589
|
||
14 N :g500 0.0343 0.0571 -0.1265 0.0764 -0.1151 -0.1599 -0.1944
|
||
15 N :g500 0.0343 0.0571 -0.1265 0.0764 0.0384 -0.1599 -0.1944
|
||
16 N :g500 0.0171 0.0250 -0.0623 0.0436 -0.0000 -0.0370 -0.1594
|
||
|
||
Orbital 8 9 10
|
||
1 N :py 1.4720 0.0000 -1.8697
|
||
2 N :py 13.9497 0.0000 7.6703
|
||
3 N :py -16.6960 0.0000 16.2908
|
||
4 N :py 1.2412 0.0000 1.3867
|
||
5 N :dyz 0.1841 0.0000 0.2553
|
||
6 N :dyz -12.0546 -0.0000 -11.3687
|
||
7 N :dyz -0.4771 0.0000 -3.1836
|
||
8 N :fxxy -0.0283 -0.0606 -0.1246
|
||
9 N :fyyy -0.0283 0.0202 -0.1246
|
||
10 N :fyzz 0.7975 -0.0000 0.5463
|
||
11 N :fxxy 2.6575 0.6820 -0.7495
|
||
12 N :fyyy 2.6575 -0.2273 -0.7495
|
||
13 N :fyzz 3.9663 -0.0000 0.8285
|
||
14 N :g500 0.6502 -0.7161 0.9663
|
||
15 N :g500 0.6502 0.2387 0.9663
|
||
16 N :g500 0.3338 0.0000 0.2443
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.0641 0.0565 0.1575 0.0276 0.0000 -0.0215 1.1501
|
||
2 N :dxy 0.3814 1.2783 2.8897 4.8097 0.0000 -1.2868 -16.5526
|
||
3 N :dxy 2.5491 2.4678 1.5621 1.2645 0.0000 0.7411 -0.8060
|
||
4 N :fxyz -0.0657 -0.2063 -0.2864 -0.6046 -0.0000 -0.6376 2.9854
|
||
5 N :fxyz -0.7353 -2.1200 -2.3597 -2.0362 -0.0000 -1.1542 2.8920
|
||
6 N :g500 0.0172 0.0144 0.0668 -0.2602 -0.2684 0.4110 1.2411
|
||
7 N :g500 0.0172 0.0144 0.0668 -0.2602 0.2684 0.4110 1.2411
|
||
8 N :g500 0.0964 0.2244 0.2892 0.7067 0.0000 0.6776 0.0126
|
||
|
||
Orbital 8
|
||
1 N :dxy -4.9809
|
||
2 N :dxy 25.6757
|
||
3 N :dxy -0.3263
|
||
4 N :fxyz -0.0381
|
||
5 N :fxyz -2.0242
|
||
6 N :g500 -2.4316
|
||
7 N :g500 -2.4316
|
||
8 N :g500 -2.1751
|
||
|
||
Total CPU time used in SIRIUS : 0.71 seconds
|
||
Total wall time used in SIRIUS : 0.35 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:04:58 2020
|
||
Host name : nazare053.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -106.3855256142809367
|
||
Iter. 1: Coupled cluster CC2 energy : -106.3855140412526481
|
||
Iter. 2: Coupled cluster CC2 energy : -106.3866636278124389
|
||
Iter. 3: Coupled cluster CC2 energy : -106.3867368098299693
|
||
Iter. 4: Coupled cluster CC2 energy : -106.3867116878667218
|
||
Iter. 5: Coupled cluster CC2 energy : -106.3867109727943614
|
||
Iter. 6: Coupled cluster CC2 energy : -106.3867122775382654
|
||
Iter. 7: Coupled cluster CC2 energy : -106.3867122887504877
|
||
Iter. 8: Coupled cluster CC2 energy : -106.3867122593645576
|
||
Iter. 9: Coupled cluster CC2 energy : -106.3867122619305547
|
||
|
||
CC2 energy converged to within 0.10D-07 is -106.386712261931
|
||
Final 2-norm of the CC vector function: 2.56066558D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.9626990870
|
||
|
||
Total MP2 energy: -106.3855256143
|
||
|
||
Total CC2 energy: -106.3867122619
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5880363862 16.0012840350
|
||
2 0.6103608635 16.6087639645
|
||
3 0.7113136836 19.3558299394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.798675875704873
|
||
@@ 1 2 -105.776351398392450
|
||
@@ 1 3 -105.675398578287357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9118 %
|
||
|
||
Double Excitation Contribution : 3.0882 %
|
||
|
||
||T1||/||T2|| : 5.6019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.959946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.061480 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.061312 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.041212 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.041212 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.039179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.196888
|
||
|
||
Printed all double excitations greater than 0.035146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1313 %
|
||
|
||
Double Excitation Contribution : 3.8687 %
|
||
|
||
||T1||/||T2|| : 4.9848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072293 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.062246 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.040159 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.040159 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.041331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.196093
|
||
|
||
Printed all double excitations greater than 0.039338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5717 %
|
||
|
||
Double Excitation Contribution : 4.4283 %
|
||
|
||
||T1||/||T2|| : 4.6457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.947109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.088430 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060298 |
|
||
| 1 5 5 1 | 2 1 2 3 | 145 57 | 39666 | 0.043479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.195522
|
||
|
||
Printed all double excitations greater than 0.042087
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5232483332 14.2383114327
|
||
2 0.5941543251 16.1677616196
|
||
3 0.6988325650 19.0162014248
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.863463928701833
|
||
@@ 1 2 -105.792557936856511
|
||
@@ 1 3 -105.687879696924242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2036 % / 0.4144 %
|
||
|
||
||T1||/||T2|| : 12.6813
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.641509 |
|
||
| 5 5 | 1 2 | 140 | | 0.734255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.017566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.199381
|
||
|
||
|
||
Printed all double excitations greater than 0.015722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3856 % / 0.9725 %
|
||
|
||
||T1||/||T2|| : 8.5223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.733271 |
|
||
| 1 1 | 2 3 | 56 | | -0.228136 |
|
||
| 5 5 | 1 2 | 140 | | 0.621050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.041190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
|
||
Printed all double excitations greater than 0.023308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3697 % / 0.9902 %
|
||
|
||
||T1||/||T2|| : 8.5167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.951045 |
|
||
| 5 5 | 1 2 | 140 | | 0.202973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034296 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.032127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023323
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5879614643 15.9992453056
|
||
2 0.6136376174 16.6979289736
|
||
3 0.9566485595 26.0317315074
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.798750797635151
|
||
@@ 2 2 -105.773074644498664
|
||
@@ 2 3 -105.430063702397447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9245 %
|
||
|
||
Double Excitation Contribution : 4.0755 %
|
||
|
||
||T1||/||T2|| : 4.8515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.925791 |
|
||
| 6 5 | 1 2 | 97 | | 0.304650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.085371 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.054005 |
|
||
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.042621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195882
|
||
|
||
Printed all double excitations greater than 0.040375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8580 %
|
||
|
||
Double Excitation Contribution : 3.1420 %
|
||
|
||
||T1||/||T2|| : 5.5522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.285775 |
|
||
| 6 5 | 1 2 | 97 | | 0.925607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.051613 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.037235 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049535 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.041829 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.040505 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.196833
|
||
|
||
Printed all double excitations greater than 0.035451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8183 %
|
||
|
||
Double Excitation Contribution : 3.1817 %
|
||
|
||
||T1||/||T2|| : 5.5163
|
||
|
||
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 | 46 | | -0.486261 |
|
||
| 6 5 | 2 2 | 98 | | 0.828774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048249 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.044116 |
|
||
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.045311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.196793
|
||
|
||
Printed all double excitations greater than 0.035675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5423400027 14.7578221869
|
||
2 0.5911568362 16.0861957975
|
||
3 0.8905532616 24.2331869619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.844372259195438
|
||
@@ 2 2 -105.795555425755012
|
||
@@ 2 3 -105.496159000290035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 0.5356 %
|
||
|
||
||T1||/||T2|| : 11.8481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.455048 |
|
||
| 6 5 | 1 2 | 97 | | 0.838653 |
|
||
| 6 5 | 2 2 | 98 | | -0.270378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.018213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.016821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3389 % / 0.9120 %
|
||
|
||
||T1||/||T2|| : 8.8849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.870936 |
|
||
| 6 5 | 1 2 | 97 | | -0.429702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028382 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198745
|
||
|
||
|
||
Printed all double excitations greater than 0.022369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2159 % / 0.6444 %
|
||
|
||
||T1||/||T2|| : 10.7350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.314486 |
|
||
| 6 5 | 2 2 | 98 | | 0.914350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.027320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5879614643 15.9992453049
|
||
2 0.6136376176 16.6979289770
|
||
3 0.9566485597 26.0317315109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.798750797660972
|
||
@@ 3 2 -105.773074644372869
|
||
@@ 3 3 -105.430063702266750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9245 %
|
||
|
||
Double Excitation Contribution : 4.0755 %
|
||
|
||
||T1||/||T2|| : 4.8515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.925791 |
|
||
| 7 5 | 1 2 | 97 | | 0.304650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.085371 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.054005 |
|
||
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.042621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.195882
|
||
|
||
Printed all double excitations greater than 0.040375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8580 %
|
||
|
||
Double Excitation Contribution : 3.1420 %
|
||
|
||
||T1||/||T2|| : 5.5522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.285775 |
|
||
| 7 5 | 1 2 | 97 | | 0.925607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.051613 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.037235 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049535 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.040505 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.041829 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.196833
|
||
|
||
Printed all double excitations greater than 0.035451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8183 %
|
||
|
||
Double Excitation Contribution : 3.1817 %
|
||
|
||
||T1||/||T2|| : 5.5163
|
||
|
||
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 | 54 | | -0.486261 |
|
||
| 7 5 | 2 2 | 98 | | 0.828774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.048249 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.044116 |
|
||
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.045311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.196793
|
||
|
||
Printed all double excitations greater than 0.035675
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5423400027 14.7578221866
|
||
2 0.5911568362 16.0861957992
|
||
3 0.8905532616 24.2331869608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.844372259204732
|
||
@@ 3 2 -105.795555425694459
|
||
@@ 3 3 -105.496159000331247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1718 % / 0.5356 %
|
||
|
||
||T1||/||T2|| : 11.8481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.455048 |
|
||
| 7 5 | 1 2 | 97 | | 0.838653 |
|
||
| 7 5 | 2 2 | 98 | | -0.270378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.018213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.016821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3389 % / 0.9120 %
|
||
|
||
||T1||/||T2|| : 8.8849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.870936 |
|
||
| 7 5 | 1 2 | 97 | | -0.429702 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028382 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198745
|
||
|
||
|
||
Printed all double excitations greater than 0.022369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1397 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2159 % / 0.6444 %
|
||
|
||
||T1||/||T2|| : 10.7350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.314486 |
|
||
| 7 5 | 2 2 | 98 | | 0.914350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.027320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9684781412 26.3536308001
|
||
2 0.9742646061 26.5110885190
|
||
3 0.9894767308 26.9250314876
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.418234120696241
|
||
@@ 4 2 -105.412447655820998
|
||
@@ 4 3 -105.397235531169599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3820 %
|
||
|
||
Double Excitation Contribution : 3.6180 %
|
||
|
||
||T1||/||T2|| : 5.1613
|
||
|
||
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 | 40 | | 0.665063 |
|
||
| 3 2 | 1 1 | 25 | | 0.665063 |
|
||
| 4 1 | 1 3 | 17 | | -0.261444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.047929 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038243 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.038243 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.047929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196349
|
||
|
||
Printed all double excitations greater than 0.038042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3595 %
|
||
|
||
Double Excitation Contribution : 3.6405 %
|
||
|
||
||T1||/||T2|| : 5.1448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | -0.690114 |
|
||
| 3 2 | 1 1 | 25 | | 0.690114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049421 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.039423 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.039423 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.049421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196326
|
||
|
||
Printed all double excitations greater than 0.038160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4271 %
|
||
|
||
Double Excitation Contribution : 3.5729 %
|
||
|
||
||T1||/||T2|| : 5.1951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.942115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.058955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
Printed all single excitations greater than 0.196395
|
||
|
||
Printed all double excitations greater than 0.037804
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9568234131 26.0364895143
|
||
2 0.9752211821 26.5371182771
|
||
3 0.9830537795 26.7502540930
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.429888848853551
|
||
@@ 4 2 -105.411491079781740
|
||
@@ 4 3 -105.403658482430799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3685 % / 0.7851 %
|
||
|
||
||T1||/||T2|| : 9.2563
|
||
|
||
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 | 40 | | 0.608976 |
|
||
| 3 2 | 1 1 | 25 | | 0.608976 |
|
||
| 4 1 | 1 3 | 17 | | -0.478251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004418 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004418 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005553 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006267 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005807 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006479 |
|
||
| 1 2 3 1 | 20 1 1 3 | 73 31 | (+) 3433 | -0.004419 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.005846 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005616 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.008448 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005807 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 5071 | -0.004419 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006479 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005553 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006267 |
|
||
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.004946 |
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.005833 |
|
||
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.008977 |
|
||
| 7 1 5 2 | 3 1 2 1 | 99 46 | (+) 5139 | -0.004617 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.004534 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.005727 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004547 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.005846 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005616 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008448 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.004534 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.005727 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004547 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.005833 |
|
||
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.008977 |
|
||
| 1 6 3 5 | 20 3 1 2 | 73 99 | (+) 11049 | -0.004617 |
|
||
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.006094 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.006385 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.008117 |
|
||
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.006266 |
|
||
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.005911 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.016164 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020959 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008621 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007583 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009840 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.010801 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007521 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008203 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006502 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007109 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.014097 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017026 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.007385 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.009369 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009308 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011299 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004872 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005258 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (+) 16697 | 0.004406 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006011 |
|
||
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.005225 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.006385 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014361 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011166 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007543 |
|
||
| 3 1 2 1 | 11 5 1 3 | 35 59 | (-) 16639 | -0.004417 |
|
||
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.004634 |
|
||
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.005225 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.004823 |
|
||
| 2 1 3 1 | 8 4 1 3 | 47 58 | (-) 16581 | -0.005133 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006279 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005308 |
|
||
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005015 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.013014 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.009485 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009779 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.007479 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007647 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | 0.005393 |
|
||
| 2 1 3 1 | 11 5 1 3 | 50 59 | (-) 16654 | -0.004665 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.012289 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.013014 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009779 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007647 |
|
||
| 4 2 1 2 | 4 14 3 1 | 20 95 | (-) 19144 | -0.004665 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.014097 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017026 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.007385 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.009369 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009308 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011299 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004872 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005258 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (+) 19202 | 0.004406 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006011 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.004823 |
|
||
| 3 2 2 2 | 8 13 1 1 | 32 94 | (-) 19086 | -0.005133 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006279 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.005308 |
|
||
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005015 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014361 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011166 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007543 |
|
||
| 3 2 2 2 | 11 14 1 1 | 35 95 | (-) 19159 | -0.004417 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.016164 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020959 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008621 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.007583 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009840 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.010801 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007521 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008203 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006502 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007109 |
|
||
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | -0.005393 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.009485 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.007479 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.005715 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.006362 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.005715 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.006362 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.006198 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.009457 |
|
||
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.004939 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.008983 |
|
||
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.004910 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.006198 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.009457 |
|
||
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.004939 |
|
||
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.005815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.004296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4275 % / 0.9212 %
|
||
|
||
||T1||/||T2|| : 8.5526
|
||
|
||
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 | 40 | | 0.698360 |
|
||
| 3 2 | 1 1 | 25 | | -0.698360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025030 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2916 % / 0.8301 %
|
||
|
||
||T1||/||T2|| : 9.3891
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.335061 |
|
||
| 3 2 | 1 1 | 25 | | 0.335061 |
|
||
| 4 1 | 1 3 | 17 | | 0.867402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.023061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021182
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.145
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5573800908 15.1670838027
|
||
2 0.6059209148 16.4879468135
|
||
3 0.6797672888 18.4974088682
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.829332171096340
|
||
@@ 5 2 -105.780791347129281
|
||
@@ 5 3 -105.706944973157547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7031 %
|
||
|
||
Double Excitation Contribution : 3.2969 %
|
||
|
||
||T1||/||T2|| : 5.4159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.938787 |
|
||
| 5 1 | 1 3 | 57 | | -0.267802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.045173 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.055521 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.091825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.196675
|
||
|
||
Printed all double excitations greater than 0.036315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6399 %
|
||
|
||
Double Excitation Contribution : 4.3601 %
|
||
|
||
||T1||/||T2|| : 4.6835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.245257 |
|
||
| 1 5 | 2 2 | 145 | | -0.355356 |
|
||
| 5 1 | 1 3 | 57 | | 0.870570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067523 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.086478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.195591
|
||
|
||
Printed all double excitations greater than 0.041762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4720 %
|
||
|
||
Double Excitation Contribution : 3.5280 %
|
||
|
||
||T1||/||T2|| : 5.2292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.913554 |
|
||
| 5 1 | 1 3 | 57 | | 0.321600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.040447 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.040447 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.075078 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.042667 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.055824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196440
|
||
|
||
Printed all double excitations greater than 0.037566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.145
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5138083549 13.9814365560
|
||
2 0.6013144480 16.3625984750
|
||
3 0.6699339096 18.2298290100
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.872903907012301
|
||
@@ 5 2 -105.785397813951036
|
||
@@ 5 3 -105.716778352308211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1583 % / 0.4331 %
|
||
|
||
||T1||/||T2|| : 12.9648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.892476 |
|
||
| 5 1 | 1 3 | 57 | | -0.408807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003469 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.003497 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.004395 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.003384 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005402 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.006679 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.003802 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007153 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005970 |
|
||
| 5 1 1 1 | 23 4 2 3 | 51 58 | (-) 9741 | 0.003365 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007857 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006818 |
|
||
| 5 1 1 1 | 3 11 1 3 | 3 65 | (+) 10883 | 0.003147 |
|
||
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003419 |
|
||
| 5 1 1 1 | 27 12 1 3 | 27 66 | (-) 11077 | 0.003144 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004574 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004089 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007153 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004574 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004089 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004898 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.006568 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.006143 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003358 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.007379 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.005414 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.003979 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003231 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003323 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (+) 14223 | -0.003110 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006125 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.003919 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005416 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.008861 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010315 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.015099 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006869 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.008575 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003907 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004776 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003323 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (+) 16895 | -0.003110 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.006125 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003231 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.003919 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005416 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.008861 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010315 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.015099 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006869 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.008575 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003907 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004776 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.009735 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.004131 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.005848 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.012665 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.011674 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.009983 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009895 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006281 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006249 |
|
||
| 7 5 3 5 | 10 2 1 2 | 110 141 | (-) 23910 | -0.003168 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003506 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.006487 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.008433 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010722 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.003091 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.009735 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.004131 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.005848 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006632 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.005422 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.008573 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.005418 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.004889 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011767 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005943 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003970 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.005477 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007309 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005145 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003621 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.005844 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.006205 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.005234 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.003467 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008984 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006493 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004495 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003692 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004259 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004259 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003970 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.005477 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007309 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005145 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003621 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.005844 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.006205 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.005234 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.003467 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004259 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008984 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006493 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004495 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003692 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004259 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003692 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
|
||
Printed all single excitations greater than 0.199408
|
||
|
||
|
||
Printed all double excitations greater than 0.003076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3422 % / 0.9595 %
|
||
|
||
||T1||/||T2|| : 8.7079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.391668 |
|
||
| 1 5 | 2 2 | 145 | | -0.415328 |
|
||
| 5 1 | 1 3 | 57 | | 0.803876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037673 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198694
|
||
|
||
|
||
Printed all double excitations greater than 0.022818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2896 % / 0.8320 %
|
||
|
||
||T1||/||T2|| : 9.3890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.896872 |
|
||
| 5 1 | 1 3 | 57 | | 0.376090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.033794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198875
|
||
|
||
|
||
Printed all double excitations greater than 0.021182
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5481268516 14.9152903540
|
||
2 0.6250869458 17.0094810473
|
||
3 0.9572078881 26.0469516119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.838585410355350
|
||
@@ 6 2 -105.761625316110965
|
||
@@ 6 3 -105.429504373831023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8982 %
|
||
|
||
Double Excitation Contribution : 3.1018 %
|
||
|
||
||T1||/||T2|| : 5.5892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.954107 |
|
||
| 6 1 | 1 3 | 33 | | 0.224336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.037825 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.038039 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051439 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.049404 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.061725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.035224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1557 %
|
||
|
||
Double Excitation Contribution : 3.8443 %
|
||
|
||
||T1||/||T2|| : 5.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.224965 |
|
||
| 6 1 | 1 3 | 33 | | 0.922034 |
|
||
| 6 1 | 2 3 | 34 | | -0.229950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.040316 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.041820 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.071834 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.047593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196118
|
||
|
||
Printed all double excitations greater than 0.039214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4845 %
|
||
|
||
Double Excitation Contribution : 3.5155 %
|
||
|
||
||T1||/||T2|| : 5.2389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.222857 |
|
||
| 6 1 | 2 3 | 34 | | 0.929107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.046547 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.058077 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.196453
|
||
|
||
Printed all double excitations greater than 0.037499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 49
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5407828697 14.7154504403
|
||
2 0.5990413478 16.3007442722
|
||
3 0.9223558643 25.0985798009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.845929392276332
|
||
@@ 6 2 -105.787670914147412
|
||
@@ 6 3 -105.464356397664034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1844 % / 0.5949 %
|
||
|
||
||T1||/||T2|| : 11.2837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.914570 |
|
||
| 6 1 | 1 3 | 33 | | 0.366742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.017691 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.017823 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.020585 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 0.8235 %
|
||
|
||
||T1||/||T2|| : 9.4046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.374439 |
|
||
| 6 1 | 1 3 | 33 | | 0.861425 |
|
||
| 6 1 | 2 3 | 34 | | -0.311066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027224 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.022168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198879
|
||
|
||
|
||
Printed all double excitations greater than 0.021147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3034 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.2162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.316541 |
|
||
| 6 1 | 2 3 | 34 | | 0.915564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.023418 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.024502 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.023363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.021574
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5481268516 14.9152903539
|
||
2 0.6250869458 17.0094810465
|
||
3 0.9572078881 26.0469516115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.838585410359485
|
||
@@ 7 2 -105.761625316142499
|
||
@@ 7 3 -105.429504373844310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8982 %
|
||
|
||
Double Excitation Contribution : 3.1018 %
|
||
|
||
||T1||/||T2|| : 5.5892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.954107 |
|
||
| 7 1 | 1 3 | 33 | | 0.224336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.038039 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.037825 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.051439 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.049404 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.061725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196874
|
||
|
||
Printed all double excitations greater than 0.035224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1557 %
|
||
|
||
Double Excitation Contribution : 3.8443 %
|
||
|
||
||T1||/||T2|| : 5.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.224965 |
|
||
| 7 1 | 1 3 | 33 | | 0.922034 |
|
||
| 7 1 | 2 3 | 34 | | -0.229950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.041820 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.040316 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.071834 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.047593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196118
|
||
|
||
Printed all double excitations greater than 0.039214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4845 %
|
||
|
||
Double Excitation Contribution : 3.5155 %
|
||
|
||
||T1||/||T2|| : 5.2389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.222857 |
|
||
| 7 1 | 2 3 | 34 | | 0.929107 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.046547 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.058077 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.196453
|
||
|
||
Printed all double excitations greater than 0.037499
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5407828697 14.7154504414
|
||
2 0.5990413479 16.3007442745
|
||
3 0.9223558643 25.0985798017
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.845929392238602
|
||
@@ 7 2 -105.787670914061081
|
||
@@ 7 3 -105.464356397631875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1844 % / 0.5949 %
|
||
|
||
||T1||/||T2|| : 11.2837
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.914570 |
|
||
| 7 1 | 1 3 | 33 | | 0.366742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.017823 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.017691 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.020585 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 0.8235 %
|
||
|
||
||T1||/||T2|| : 9.4046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.374439 |
|
||
| 7 1 | 1 3 | 33 | | 0.861425 |
|
||
| 7 1 | 2 3 | 34 | | -0.311066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027224 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.022168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198879
|
||
|
||
|
||
Printed all double excitations greater than 0.021147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3034 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.2162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.316541 |
|
||
| 7 1 | 2 3 | 34 | | 0.915564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.023418 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.024502 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.023363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.021574
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9548284110 25.9822027455
|
||
2 0.9961944644 27.1078303182
|
||
3 0.9967046366 27.1217128109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.431883850959238
|
||
@@ 8 2 -105.390517797547105
|
||
@@ 8 3 -105.390007625312492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3230 %
|
||
|
||
Double Excitation Contribution : 2.6770 %
|
||
|
||
||T1||/||T2|| : 6.0295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.983689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.037979 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.037979 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.039896 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.042814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197305
|
||
|
||
Printed all double excitations greater than 0.032723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5621 %
|
||
|
||
Double Excitation Contribution : 3.4379 %
|
||
|
||
||T1||/||T2|| : 5.2997
|
||
|
||
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 | 41 | | 0.664659 |
|
||
| 6 3 | 2 1 | 42 | | -0.198532 |
|
||
| 7 2 | 1 1 | 25 | | 0.664659 |
|
||
| 7 2 | 2 1 | 26 | | -0.198532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.042243 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.042243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196532
|
||
|
||
Printed all double excitations greater than 0.037083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7609 %
|
||
|
||
Double Excitation Contribution : 3.2391 %
|
||
|
||
||T1||/||T2|| : 5.4656
|
||
|
||
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 | 41 | | -0.661670 |
|
||
| 6 3 | 2 1 | 42 | | 0.209982 |
|
||
| 7 2 | 1 1 | 25 | | 0.661670 |
|
||
| 7 2 | 2 1 | 26 | | -0.209982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.041736 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.041736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196734
|
||
|
||
Printed all double excitations greater than 0.035995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9352631455 25.4498047908
|
||
2 0.9868152478 26.8526088535
|
||
3 0.9973793702 27.1400732459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.451449116387593
|
||
@@ 8 2 -105.399897014081759
|
||
@@ 8 3 -105.389332891721011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2930 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1686 % / 0.5384 %
|
||
|
||
||T1||/||T2|| : 11.8510
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.921595 |
|
||
| 6 3 | 1 1 | 41 | | -0.231451 |
|
||
| 7 2 | 1 1 | 25 | | -0.231451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.017564 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.017564 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.019463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.199292
|
||
|
||
|
||
Printed all double excitations greater than 0.016816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3260 % / 0.7434 %
|
||
|
||
||T1||/||T2|| : 9.6180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.368267 |
|
||
| 6 3 | 1 1 | 41 | | 0.613903 |
|
||
| 6 3 | 2 1 | 42 | | -0.216743 |
|
||
| 7 2 | 1 1 | 25 | | 0.613903 |
|
||
| 7 2 | 2 1 | 26 | | -0.216743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.004338 |
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (+) 5967 | -0.004431 |
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.006887 |
|
||
| 5 3 1 2 | 7 12 3 1 | 63 36 | (+) 6013 | -0.004343 |
|
||
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004484 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.004337 |
|
||
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004484 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.004337 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010454 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007248 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007553 |
|
||
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.004685 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (+) 7087 | -0.004431 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.006887 |
|
||
| 1 2 5 3 | 20 3 2 1 | 163 42 | (+) 7133 | -0.004343 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.005966 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.007217 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006616 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005300 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006249 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006075 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004253 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.007524 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004253 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004276 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.004947 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.004485 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.011976 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004383 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009808 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004935 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004974 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005300 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006249 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.007217 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006616 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.004947 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.004485 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006075 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.007524 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004276 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004974 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.011976 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004383 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009808 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004935 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.004663 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.004778 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005837 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.005111 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.004617 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013231 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009899 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006793 |
|
||
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | -0.004537 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.016274 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.018955 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006850 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.008575 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.009852 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.011522 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007291 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007663 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005890 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.007490 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015632 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008168 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011275 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004568 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006272 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014880 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011073 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007043 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004581 |
|
||
| 4 1 5 1 | 7 3 1 3 | 63 57 | (-) 41531 | -0.004204 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004663 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.004778 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005837 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.005111 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.004617 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014880 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011073 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.007043 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004581 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 95 | (-) 44218 | -0.004204 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.016274 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.018955 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006850 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.008575 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.009852 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.011522 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007291 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007663 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005890 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.007490 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.015632 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.008168 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011275 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004568 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010454 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013231 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007248 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009899 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007553 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006793 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | 0.004685 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | -0.004537 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006272 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.008233 |
|
||
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.004603 |
|
||
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.005429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.198928
|
||
|
||
|
||
Printed all double excitations greater than 0.004137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7682 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3854 % / 0.8465 %
|
||
|
||
||T1||/||T2|| : 8.9543
|
||
|
||
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 | 41 | | -0.668570 |
|
||
| 6 3 | 2 1 | 42 | | 0.211860 |
|
||
| 7 2 | 1 1 | 25 | | 0.668570 |
|
||
| 7 2 | 2 1 | 26 | | -0.211860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.011616 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008025 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.008789 |
|
||
| 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.005357 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005870 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.006880 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005870 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.006880 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.011155 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.007738 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.007902 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.009218 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.008247 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.007313 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.009793 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.007313 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004843 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004743 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.013454 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004928 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.010991 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005531 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005870 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006880 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005870 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006880 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.011155 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007738 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.007902 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.008247 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009793 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004843 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004743 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.013454 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004928 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.010991 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005531 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.005160 |
|
||
| 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.005271 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.006442 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.005626 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005097 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.015135 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.011405 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007329 |
|
||
| 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | -0.005014 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018062 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.021097 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007574 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009486 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010862 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.012701 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.008079 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008498 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.006493 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008238 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017476 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008932 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012592 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004809 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006982 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.016439 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.012190 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.007765 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005020 |
|
||
| 4 1 5 1 | 7 3 1 3 | 63 57 | (-) 41531 | -0.004628 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | -0.005160 |
|
||
| 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | 0.005271 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.006442 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | -0.005626 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | 0.005097 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.016439 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.012190 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007765 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.005020 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 95 | (-) 44218 | 0.004628 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.018062 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.021097 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007574 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.009486 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.010862 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.012701 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.008079 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008498 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.006493 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.008238 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.017476 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.008932 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.012592 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | -0.004809 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.011616 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.015135 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.008025 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.011405 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008789 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007329 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.005357 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.005014 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.006982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.198764
|
||
|
||
|
||
Printed all double excitations greater than 0.004440
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.3867122619305547
|
||
Iter. 1: Coupled cluster CCSD energy : -106.3934944495588582
|
||
Iter. 2: Coupled cluster CCSD energy : -106.3972883465771559
|
||
Iter. 3: Coupled cluster CCSD energy : -106.3972813572145952
|
||
Iter. 4: Coupled cluster CCSD energy : -106.3972416999763908
|
||
Iter. 5: Coupled cluster CCSD energy : -106.3972505075296056
|
||
Iter. 6: Coupled cluster CCSD energy : -106.3972517707649672
|
||
Iter. 7: Coupled cluster CCSD energy : -106.3972515790658093
|
||
Iter. 8: Coupled cluster CCSD energy : -106.3972515985030185
|
||
Iter. 9: Coupled cluster CCSD energy : -106.3972516057546187
|
||
|
||
CCSD energy converged to within 0.10D-07 is -106.397251605755
|
||
Final 2-norm of the CC vector function: 4.95924377D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.9626990870
|
||
|
||
Total RSTAR energy: -106.3867122619
|
||
|
||
Total CCSD energy: -106.3972516058
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.5897703199 16.0484667709
|
||
2 0.6135101858 16.6944613828
|
||
3 0.7156461201 19.4737215337
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.807481285837852
|
||
@@ 1 2 -105.783741419943027
|
||
@@ 1 3 -105.681605485606454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4214 %
|
||
|
||
Double Excitation Contribution : 3.5786 %
|
||
|
||
||T1||/||T2|| : 5.1908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.962093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.070881 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.064499 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.041106 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.041106 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.042113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.196389
|
||
|
||
Printed all double excitations greater than 0.037834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7826 %
|
||
|
||
Double Excitation Contribution : 4.2174 %
|
||
|
||
||T1||/||T2|| : 4.7656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.957205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072523 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.062801 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.042790 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.042790 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.043721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.195737
|
||
|
||
Printed all double excitations greater than 0.041073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3811 %
|
||
|
||
Double Excitation Contribution : 4.6189 %
|
||
|
||
||T1||/||T2|| : 4.5442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.941987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.088827 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.046122 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.058787 |
|
||
| 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.043802 |
|
||
| 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.043802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
Printed all single excitations greater than 0.195326
|
||
|
||
Printed all double excitations greater than 0.042983
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.5229262914 14.2295482280
|
||
2 0.5976870372 16.2638916056
|
||
3 0.7017986101 19.0969116176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.874325314382546
|
||
@@ 1 2 -105.799564568588224
|
||
@@ 1 3 -105.695452995647926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2127 % / 0.4849 %
|
||
|
||
||T1||/||T2|| : 11.9304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.641833 |
|
||
| 5 5 | 1 2 | 140 | | 0.732374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.023282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199301
|
||
|
||
|
||
Printed all double excitations greater than 0.016705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3247 % / 1.0515 %
|
||
|
||
||T1||/||T2|| : 8.4654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.731922 |
|
||
| 1 1 | 2 3 | 56 | | -0.244455 |
|
||
| 5 5 | 1 2 | 140 | | 0.616125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.043156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6326 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3048 % / 1.0626 %
|
||
|
||
||T1||/||T2|| : 8.4930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.945302 |
|
||
| 5 5 | 1 2 | 140 | | 0.217565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033512 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.034921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023387
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5889059299 16.0249455225
|
||
2 0.6142297205 16.7140409164
|
||
3 0.9549525194 25.9855799082
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.808345675837757
|
||
@@ 2 2 -105.783021885303171
|
||
@@ 2 3 -105.442299086335353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5251 %
|
||
|
||
Double Excitation Contribution : 4.4749 %
|
||
|
||
||T1||/||T2|| : 4.6203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.904379 |
|
||
| 6 5 | 1 2 | 97 | | 0.357636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.084143 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057016 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.043786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195474
|
||
|
||
Printed all double excitations greater than 0.042308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2706 %
|
||
|
||
Double Excitation Contribution : 3.7294 %
|
||
|
||
||T1||/||T2|| : 5.0807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.336946 |
|
||
| 6 5 | 1 2 | 97 | | 0.903837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.055727 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.041325 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.051866 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.044435 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.041505 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.196235
|
||
|
||
Printed all double excitations greater than 0.038623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7961 %
|
||
|
||
Double Excitation Contribution : 4.2039 %
|
||
|
||
||T1||/||T2|| : 4.7736
|
||
|
||
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 | 46 | | -0.409454 |
|
||
| 6 5 | 2 2 | 98 | | 0.860474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.071443 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.048033 |
|
||
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.058862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.195751
|
||
|
||
Printed all double excitations greater than 0.041007
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.5411232432 14.7247124765
|
||
2 0.5924016771 16.1200696419
|
||
3 0.8893700515 24.2009901764
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.856128362523862
|
||
@@ 2 2 -105.804849928664382
|
||
@@ 2 3 -105.507881554247717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.6829 %
|
||
|
||
||T1||/||T2|| : 10.8748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.463645 |
|
||
| 6 5 | 1 2 | 97 | | 0.832746 |
|
||
| 6 5 | 2 2 | 98 | | -0.270772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.020467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 1.0173 %
|
||
|
||
||T1||/||T2|| : 8.6620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.866850 |
|
||
| 6 5 | 1 2 | 97 | | -0.434195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028969 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2099 % / 0.8684 %
|
||
|
||
||T1||/||T2|| : 9.5781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.319998 |
|
||
| 6 5 | 2 2 | 98 | | 0.912870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.035408 |
|
||
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.028861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198919
|
||
|
||
|
||
Printed all double excitations greater than 0.020768
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5889059300 16.0249455245
|
||
2 0.6142297205 16.7140409174
|
||
3 0.9549525195 25.9855799094
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.808345675762880
|
||
@@ 3 2 -105.783021885264162
|
||
@@ 3 3 -105.442299086290305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5251 %
|
||
|
||
Double Excitation Contribution : 4.4749 %
|
||
|
||
||T1||/||T2|| : 4.6203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.904379 |
|
||
| 7 5 | 1 2 | 97 | | 0.357636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.084143 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057016 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.043786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195474
|
||
|
||
Printed all double excitations greater than 0.042308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2706 %
|
||
|
||
Double Excitation Contribution : 3.7294 %
|
||
|
||
||T1||/||T2|| : 5.0807
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.336946 |
|
||
| 7 5 | 1 2 | 97 | | 0.903837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.055727 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.041325 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.051866 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.041505 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.044435 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.041681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.196235
|
||
|
||
Printed all double excitations greater than 0.038623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7961 %
|
||
|
||
Double Excitation Contribution : 4.2039 %
|
||
|
||
||T1||/||T2|| : 4.7736
|
||
|
||
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 | 54 | | -0.409454 |
|
||
| 7 5 | 2 2 | 98 | | 0.860474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.071443 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.048033 |
|
||
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.058862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.195751
|
||
|
||
Printed all double excitations greater than 0.041007
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.5411232432 14.7247124762
|
||
2 0.5924016771 16.1200696431
|
||
3 0.8893700515 24.2009901766
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.856128362534221
|
||
@@ 3 2 -105.804849928622900
|
||
@@ 3 3 -105.507881554238480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1556 % / 0.6829 %
|
||
|
||
||T1||/||T2|| : 10.8748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.463645 |
|
||
| 7 5 | 1 2 | 97 | | 0.832746 |
|
||
| 7 5 | 2 2 | 98 | | -0.270772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.020467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199160
|
||
|
||
|
||
Printed all double excitations greater than 0.018314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 1.0173 %
|
||
|
||
||T1||/||T2|| : 8.6620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.866850 |
|
||
| 7 5 | 1 2 | 97 | | -0.434195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028969 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198680
|
||
|
||
|
||
Printed all double excitations greater than 0.022937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2099 % / 0.8684 %
|
||
|
||
||T1||/||T2|| : 9.5781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.319998 |
|
||
| 7 5 | 2 2 | 98 | | 0.912870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.035408 |
|
||
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.028861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198919
|
||
|
||
|
||
Printed all double excitations greater than 0.020768
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9689827602 26.3673621818
|
||
2 0.9745115787 26.5178089846
|
||
3 0.9844754509 26.7889397410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.428268845510686
|
||
@@ 4 2 -105.422740027073274
|
||
@@ 4 3 -105.412776154808711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9733 %
|
||
|
||
Double Excitation Contribution : 4.0267 %
|
||
|
||
||T1||/||T2|| : 4.8821
|
||
|
||
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 | 40 | | 0.648528 |
|
||
| 3 2 | 1 1 | 25 | | 0.648528 |
|
||
| 4 1 | 1 3 | 17 | | -0.326469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.044966 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.044966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195932
|
||
|
||
Printed all double excitations greater than 0.040133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8622 %
|
||
|
||
Double Excitation Contribution : 4.1378 %
|
||
|
||
||T1||/||T2|| : 4.8133
|
||
|
||
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 | 40 | | -0.687745 |
|
||
| 3 2 | 1 1 | 25 | | 0.687745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.046542 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.046542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195818
|
||
|
||
Printed all double excitations greater than 0.040683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3394 %
|
||
|
||
Double Excitation Contribution : 4.6606 %
|
||
|
||
||T1||/||T2|| : 4.5229
|
||
|
||
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 | 40 | | 0.232778 |
|
||
| 3 2 | 1 1 | 25 | | 0.232778 |
|
||
| 4 1 | 1 3 | 17 | | 0.913336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.065423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195284
|
||
|
||
Printed all double excitations greater than 0.043177
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9558758873 26.0107060264
|
||
2 0.9755223618 26.5453137916
|
||
3 0.9792294487 26.6461887580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.441375718454907
|
||
@@ 4 2 -105.421729243980565
|
||
@@ 4 3 -105.418022157066602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3221 % / 0.9118 %
|
||
|
||
||T1||/||T2|| : 8.9469
|
||
|
||
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 | 40 | | 0.580631 |
|
||
| 3 2 | 1 1 | 25 | | 0.580631 |
|
||
| 4 1 | 1 3 | 17 | | -0.542082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.004607 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.004607 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.004648 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006492 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.005301 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006604 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.006251 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005775 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.010323 |
|
||
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005342 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.005373 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.004528 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.005368 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005301 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.006604 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.004648 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006492 |
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.006326 |
|
||
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.009517 |
|
||
| 7 1 5 2 | 3 1 2 1 | 99 46 | (+) 5139 | -0.004731 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.004532 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.006408 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005326 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.004697 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.006251 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.005373 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.005775 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.010323 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.004528 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.005368 |
|
||
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005342 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.004532 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.006408 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.004697 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.005326 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.006326 |
|
||
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.009517 |
|
||
| 1 6 3 5 | 20 3 1 2 | 73 99 | (+) 11049 | -0.004731 |
|
||
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009051 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.007939 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.011447 |
|
||
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.008671 |
|
||
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005490 |
|
||
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008347 |
|
||
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005845 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013928 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.019496 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007096 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.006505 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.008382 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.009755 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007044 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008629 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.005583 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.006535 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013354 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017138 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.006832 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.009312 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009204 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.012104 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005150 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006522 |
|
||
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006575 |
|
||
| 3 1 2 1 | 5 13 1 2 | 29 40 | (-) 15303 | 0.005143 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.007939 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.011748 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.009929 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.006509 |
|
||
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005429 |
|
||
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006575 |
|
||
| 2 1 3 1 | 5 13 1 2 | 44 40 | (-) 15318 | 0.005143 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.004527 |
|
||
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005147 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.010294 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.007154 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.008345 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.005565 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.006441 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.016438 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.010294 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.008345 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.006441 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.013354 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017138 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006832 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.009312 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.009204 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.012104 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005150 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006522 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.004527 |
|
||
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005147 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.011748 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.009929 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.006509 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013928 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.019496 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.007096 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.006505 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.008382 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.009755 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007044 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008629 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.005583 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.006535 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.007154 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.005565 |
|
||
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004589 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.011389 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.012647 |
|
||
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004589 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.011389 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.012647 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.007954 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012190 |
|
||
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006068 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.011903 |
|
||
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005170 |
|
||
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006831 |
|
||
| 8 1 1 5 | 7 11 2 2 | 15 154 | (-) 48261 | 0.004459 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.007954 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012190 |
|
||
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006068 |
|
||
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.007672 |
|
||
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005111 |
|
||
| 4 1 5 5 | 5 9 2 2 | 69 152 | (-) 48171 | -0.005000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198762
|
||
|
||
|
||
Printed all double excitations greater than 0.004443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5875 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3632 % / 1.0493 %
|
||
|
||
||T1||/||T2|| : 8.3545
|
||
|
||
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 | 40 | | 0.697543 |
|
||
| 3 2 | 1 1 | 25 | | -0.697543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.024068 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.024068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.023769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2776 % / 1.0724 %
|
||
|
||
||T1||/||T2|| : 8.5483
|
||
|
||
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 | 40 | | 0.383880 |
|
||
| 3 2 | 1 1 | 25 | | 0.383880 |
|
||
| 4 1 | 1 3 | 17 | | 0.824309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.024663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023238
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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 0.5568422542 15.1524485240
|
||
2 0.6097703670 16.5926957371
|
||
3 0.6820702825 18.5600765144
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.840409351533296
|
||
@@ 5 2 -105.787481238723814
|
||
@@ 5 3 -105.715181323288462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8825 %
|
||
|
||
Double Excitation Contribution : 4.1175 %
|
||
|
||
||T1||/||T2|| : 4.8256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.930976 |
|
||
| 5 1 | 1 3 | 57 | | -0.278031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.046413 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.067017 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.100378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.195839
|
||
|
||
Printed all double excitations greater than 0.040583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3856 %
|
||
|
||
Double Excitation Contribution : 4.6144 %
|
||
|
||
||T1||/||T2|| : 4.5466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.250123 |
|
||
| 1 5 | 2 2 | 145 | | -0.394197 |
|
||
| 5 1 | 1 3 | 57 | | 0.850663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067646 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082610 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.043504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.195331
|
||
|
||
Printed all double excitations greater than 0.042962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0010 %
|
||
|
||
Double Excitation Contribution : 3.9990 %
|
||
|
||
||T1||/||T2|| : 4.8996
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.892748 |
|
||
| 5 1 | 1 3 | 57 | | 0.363184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.041043 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.041043 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.080096 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.040639 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.058612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195960
|
||
|
||
Printed all double excitations greater than 0.039995
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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 0.5133174744 13.9680790188
|
||
2 0.6041716025 16.4403456045
|
||
3 0.6723608224 18.2958686672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.883934131308166
|
||
@@ 5 2 -105.793080003250608
|
||
@@ 5 3 -105.724890783312546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3163 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1383 % / 0.5454 %
|
||
|
||
||T1||/||T2|| : 12.0529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.891036 |
|
||
| 5 1 | 1 3 | 57 | | -0.409607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.006499 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005069 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007803 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.003890 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006706 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004835 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007938 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007266 |
|
||
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003583 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004336 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003916 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006706 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004336 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.003916 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.003785 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.007797 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.006669 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003338 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.008245 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006032 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004637 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003787 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003799 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007080 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004540 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.004812 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.009330 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.009315 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.016175 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006218 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009230 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003518 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005139 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003799 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007080 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003787 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004540 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.004812 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.009330 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.009315 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.016175 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006218 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009230 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003518 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005139 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.009987 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003365 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006298 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.014727 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.013087 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.011053 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011621 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007633 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006406 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.004067 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007402 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.013094 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.013342 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004789 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.009987 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003365 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006298 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006566 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006092 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.008145 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006129 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.005953 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011360 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005542 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004231 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.005611 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.008408 |
|
||
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.003832 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004480 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.006626 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004677 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007493 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008399 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006569 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004162 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008674 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.005950 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004478 |
|
||
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.003845 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.003717 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004544 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.004544 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004231 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.005611 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.008408 |
|
||
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.003832 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.006626 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004677 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004480 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007493 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.008399 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006569 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004162 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.004544 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008674 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.005950 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004478 |
|
||
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003845 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.003717 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004544 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.003717 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.003717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199315
|
||
|
||
|
||
Printed all double excitations greater than 0.003307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6995 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2659 % / 1.0346 %
|
||
|
||
||T1||/||T2|| : 8.7118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.384326 |
|
||
| 1 5 | 2 2 | 145 | | -0.456411 |
|
||
| 5 1 | 1 3 | 57 | | 0.784533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.035047 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.026498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198695
|
||
|
||
|
||
Printed all double excitations greater than 0.022808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2472 % / 0.9539 %
|
||
|
||
||T1||/||T2|| : 9.0696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.873431 |
|
||
| 5 1 | 1 3 | 57 | | 0.417549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.037221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021919
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.5471412331 14.8884703119
|
||
2 0.6271192939 17.0647840516
|
||
3 0.9579651782 26.0675585232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.850110372622524
|
||
@@ 6 2 -105.770132311860337
|
||
@@ 6 3 -105.439286427576050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2164 %
|
||
|
||
Double Excitation Contribution : 3.7836 %
|
||
|
||
||T1||/||T2|| : 5.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.949481 |
|
||
| 6 1 | 1 3 | 33 | | 0.227561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.039366 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.039732 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.050167 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040558 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.056837 |
|
||
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.039222 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196180
|
||
|
||
Printed all double excitations greater than 0.038903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7884 %
|
||
|
||
Double Excitation Contribution : 4.2116 %
|
||
|
||
||T1||/||T2|| : 4.7691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.228968 |
|
||
| 6 1 | 1 3 | 33 | | 0.916495 |
|
||
| 6 1 | 2 3 | 34 | | -0.240562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.042327 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.045769 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.073298 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.048262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.195743
|
||
|
||
Printed all double excitations greater than 0.041044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9093 %
|
||
|
||
Double Excitation Contribution : 4.0907 %
|
||
|
||
||T1||/||T2|| : 4.8421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.236415 |
|
||
| 6 1 | 2 3 | 34 | | 0.923388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 20 23 1 1 | 20 68 | 11410 | -0.040532 |
|
||
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.057222 |
|
||
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.053357 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.066416 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.195867
|
||
|
||
Printed all double excitations greater than 0.040451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.5392552215 14.6738810198
|
||
2 0.5999881022 16.3265067697
|
||
3 0.9227850252 25.1102578652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.857996384241218
|
||
@@ 6 2 -105.797263503579117
|
||
@@ 6 3 -105.474466580507098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1564 % / 0.7678 %
|
||
|
||
||T1||/||T2|| : 10.3538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.914101 |
|
||
| 6 1 | 1 3 | 33 | | 0.365321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.024259 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.033550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.9369 %
|
||
|
||
||T1||/||T2|| : 9.1390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.373297 |
|
||
| 6 1 | 1 3 | 33 | | 0.857423 |
|
||
| 6 1 | 2 3 | 34 | | -0.321818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023054 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.026817 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.023716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2522 % / 1.0545 %
|
||
|
||
||T1||/||T2|| : 8.6908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.329562 |
|
||
| 6 1 | 2 3 | 34 | | 0.910843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025872 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.032124 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.025906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198689
|
||
|
||
|
||
Printed all double excitations greater than 0.022862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
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 0.5471412332 14.8884703126
|
||
2 0.6271192939 17.0647840516
|
||
3 0.9579651782 26.0675585238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.850110372594216
|
||
@@ 7 2 -105.770132311861460
|
||
@@ 7 3 -105.439286427554848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2164 %
|
||
|
||
Double Excitation Contribution : 3.7836 %
|
||
|
||
||T1||/||T2|| : 5.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.949481 |
|
||
| 7 1 | 1 3 | 33 | | 0.227561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.039732 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.039366 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.050167 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040558 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.056837 |
|
||
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.039222 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196180
|
||
|
||
Printed all double excitations greater than 0.038903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7884 %
|
||
|
||
Double Excitation Contribution : 4.2116 %
|
||
|
||
||T1||/||T2|| : 4.7691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.228968 |
|
||
| 7 1 | 1 3 | 33 | | 0.916495 |
|
||
| 7 1 | 2 3 | 34 | | -0.240562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.045769 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.042327 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.073298 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.048262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.195743
|
||
|
||
Printed all double excitations greater than 0.041044
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9093 %
|
||
|
||
Double Excitation Contribution : 4.0907 %
|
||
|
||
||T1||/||T2|| : 4.8421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.236415 |
|
||
| 7 1 | 2 3 | 34 | | 0.923388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.057222 |
|
||
| 6 1 2 3 | 14 4 1 1 | 98 57 | 9618 | -0.040532 |
|
||
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.053357 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.066416 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.042800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.195867
|
||
|
||
Printed all double excitations greater than 0.040451
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
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 0.5392552215 14.6738810200
|
||
2 0.5999881022 16.3265067701
|
||
3 0.9227850253 25.1102578662
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.857996384234880
|
||
@@ 7 2 -105.797263503564210
|
||
@@ 7 3 -105.474466580471571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1564 % / 0.7678 %
|
||
|
||
||T1||/||T2|| : 10.3538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.914101 |
|
||
| 7 1 | 1 3 | 33 | | 0.365321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.024259 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.033550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199074
|
||
|
||
|
||
Printed all double excitations greater than 0.019227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2462 % / 0.9369 %
|
||
|
||
||T1||/||T2|| : 9.1390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.373297 |
|
||
| 7 1 | 1 3 | 33 | | 0.857423 |
|
||
| 7 1 | 2 3 | 34 | | -0.321818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.023054 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.026817 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.023716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6933 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2522 % / 1.0545 %
|
||
|
||
||T1||/||T2|| : 8.6908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.329562 |
|
||
| 7 1 | 2 3 | 34 | | 0.910843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025872 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.032124 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.025906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198689
|
||
|
||
|
||
Printed all double excitations greater than 0.022862
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9500076183 25.8510223027
|
||
2 0.9955023483 27.0889968802
|
||
3 0.9980702700 27.1588735844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.447243987499220
|
||
@@ 8 2 -105.401749257501379
|
||
@@ 8 3 -105.399181335793855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0959 %
|
||
|
||
Double Excitation Contribution : 3.9041 %
|
||
|
||
||T1||/||T2|| : 4.9613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.976796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.041408 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.041408 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.045024 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.053849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196057
|
||
|
||
Printed all double excitations greater than 0.039518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8381 %
|
||
|
||
Double Excitation Contribution : 4.1619 %
|
||
|
||
||T1||/||T2|| : 4.7987
|
||
|
||
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 | 41 | | 0.657670 |
|
||
| 6 3 | 2 1 | 42 | | -0.209866 |
|
||
| 7 2 | 1 1 | 25 | | 0.657670 |
|
||
| 7 2 | 2 1 | 26 | | -0.209866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008497 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.010892 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.014574 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013891 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.015334 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.037790 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.029811 |
|
||
| 6 3 1 1 | 3 3 3 3 | 35 33 | 15583 | -0.008670 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.031306 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.013356 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.009937 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.020593 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.025228 |
|
||
| 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.012153 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.015067 |
|
||
| 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.009840 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010116 |
|
||
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.009085 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.009713 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | -0.008603 |
|
||
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.010925 |
|
||
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.009768 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009549 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | 0.009305 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008497 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.013891 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.015334 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.010892 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014574 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.037790 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.029811 |
|
||
| 7 2 1 1 | 3 3 3 3 | 35 33 | 28351 | -0.008670 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.031306 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.013356 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | -0.009937 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.020593 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.025228 |
|
||
| 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | -0.012153 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.015067 |
|
||
| 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.009840 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.010116 |
|
||
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009085 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.009713 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.008603 |
|
||
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.010925 |
|
||
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.009768 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009549 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.009305 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008262 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | 41476 | 0.010565 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.009148 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.024274 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.019877 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012651 |
|
||
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008224 |
|
||
| 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | 0.008634 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.038733 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.016676 |
|
||
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008695 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.024031 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017815 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.015875 |
|
||
| 7 1 2 1 | 15 3 1 3 | 39 57 | 41507 | 0.008542 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.034452 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.017247 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.027110 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | 41588 | -0.009056 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.015651 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.028690 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.023448 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.013404 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010603 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.008262 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | 44148 | 0.010565 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.009148 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.028690 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.023448 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.013404 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010603 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.038733 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.016676 |
|
||
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.008695 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.024031 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.017815 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.015875 |
|
||
| 6 2 3 2 | 7 13 1 1 | 47 94 | 44179 | 0.008542 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.034452 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.017247 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.027110 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | 44260 | -0.009056 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024274 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.019877 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.012651 |
|
||
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.008224 |
|
||
| 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | 0.008634 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.015651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.195794
|
||
|
||
Printed all double excitations greater than 0.008160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5332 %
|
||
|
||
Double Excitation Contribution : 3.4668 %
|
||
|
||
||T1||/||T2|| : 5.2768
|
||
|
||
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 | 41 | | -0.657373 |
|
||
| 6 3 | 2 1 | 42 | | 0.220119 |
|
||
| 7 2 | 1 1 | 25 | | 0.657373 |
|
||
| 7 2 | 2 1 | 26 | | -0.220119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.038080 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.038080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.196503
|
||
|
||
Printed all double excitations greater than 0.037239
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
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 0.9312280135 25.3400032628
|
||
2 0.9865757431 26.8460915984
|
||
3 0.9959930814 27.1023504078
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.466023592240305
|
||
@@ 8 2 -105.410675862629603
|
||
@@ 8 3 -105.401258524376729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1456 % / 0.8045 %
|
||
|
||
||T1||/||T2|| : 10.2105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.934123 |
|
||
| 6 3 | 1 1 | 41 | | -0.205676 |
|
||
| 7 2 | 1 1 | 25 | | -0.205676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.020058 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.020058 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.026437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2610 % / 0.8562 %
|
||
|
||
||T1||/||T2|| : 9.4080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.328237 |
|
||
| 6 3 | 1 1 | 41 | | 0.619282 |
|
||
| 6 3 | 2 1 | 42 | | -0.231614 |
|
||
| 7 2 | 1 1 | 25 | | 0.619282 |
|
||
| 7 2 | 2 1 | 26 | | -0.231614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.004505 |
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.006905 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.004791 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.004791 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007900 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005740 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006268 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.006905 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.005828 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.007824 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007455 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004913 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006791 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005628 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004865 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.011754 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004261 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.009529 |
|
||
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005380 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004261 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004689 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.006923 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007151 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010844 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.009565 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004971 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005754 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005241 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.004642 |
|
||
| 6 7 1 5 | 9 5 1 2 | 9 101 | (-) 23309 | -0.004270 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004913 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006791 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.007824 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007455 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005628 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.006923 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004865 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007151 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.011754 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.009529 |
|
||
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005380 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004689 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005754 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005241 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010844 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.009565 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004971 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.004642 |
|
||
| 7 6 1 5 | 9 5 1 2 | 9 101 | (-) 36077 | -0.004270 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004349 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.004895 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004359 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010985 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.008848 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005913 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.013903 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.017923 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005633 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007921 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.008643 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.011307 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006964 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008177 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005192 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.007516 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.015832 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008323 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.012336 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004559 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007161 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012890 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.010418 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006379 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004776 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004349 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.004895 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004359 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012890 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.010418 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006379 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004776 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.013903 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.017923 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005633 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007921 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.008643 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.011307 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006964 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008177 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005192 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.007516 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.015832 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.008323 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.012336 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004559 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007900 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010985 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005740 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.008848 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006268 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005913 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007161 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.009949 |
|
||
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.005808 |
|
||
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.005920 |
|
||
| 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.004682 |
|
||
| 7 5 2 5 | 8 12 1 2 | 32 151 | (-) 48268 | 0.004257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.004228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3091 % / 1.0776 %
|
||
|
||
||T1||/||T2|| : 8.4331
|
||
|
||
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 | 41 | | -0.663298 |
|
||
| 6 3 | 2 1 | 42 | | 0.225525 |
|
||
| 7 2 | 1 1 | 25 | | 0.663298 |
|
||
| 7 2 | 2 1 | 26 | | -0.225525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008546 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006212 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007244 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005237 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.007296 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005237 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.007296 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.020627 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.016211 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.017177 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.008101 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005261 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.009231 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.010622 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.008447 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.012945 |
|
||
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.006173 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.008447 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.007786 |
|
||
| 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005422 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005176 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.012145 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.010687 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005592 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.005660 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | 0.004908 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005237 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007296 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005237 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007296 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.020627 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.016211 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017177 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.008101 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.005261 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.010622 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.012945 |
|
||
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.006173 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.007786 |
|
||
| 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005422 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005176 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.012145 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.010687 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005592 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.005660 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | -0.004908 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005301 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012222 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.010037 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006295 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.015221 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.019453 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006095 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.008488 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.009369 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.012148 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007641 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008878 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005613 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008012 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.017414 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.008729 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.013653 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007913 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013897 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011210 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006814 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005141 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | 0.005301 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.013897 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.011210 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006814 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.005141 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.015221 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.019453 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.006095 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.008488 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | -0.009369 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.012148 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007641 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008878 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | 0.005613 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.008012 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.017414 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.008729 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.013653 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008546 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.012222 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006212 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.010037 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007244 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006295 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.004710
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.3972516057546187
|
||
Iter. 1: Coupled cluster CC3 energy : -106.4066491737846718
|
||
Iter. 2: Coupled cluster CC3 energy : -106.4067635068227560
|
||
Iter. 3: Coupled cluster CC3 energy : -106.4068979158165718
|
||
Iter. 4: Coupled cluster CC3 energy : -106.4069128855195459
|
||
Iter. 5: Coupled cluster CC3 energy : -106.4069073114446269
|
||
Iter. 6: Coupled cluster CC3 energy : -106.4069077192953614
|
||
Iter. 7: Coupled cluster CC3 energy : -106.4069078882556028
|
||
Iter. 8: Coupled cluster CC3 energy : -106.4069078552054037
|
||
Iter. 9: Coupled cluster CC3 energy : -106.4069078580895678
|
||
|
||
CC3 energy converged to within 0.10D-07 is -106.406907858090
|
||
Final 2-norm of the CC vector function: 1.48714105D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.9626990870
|
||
|
||
Total RSTAR energy: -106.3972516058
|
||
|
||
Total CC3 energy: -106.4069078581
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.715646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5885660476 16.0156968540
|
||
2 0.6096652714 16.5898359385
|
||
3 0.7121085357 19.3774589636
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.818341810496065
|
||
@@ 1 2 -105.797242586729098
|
||
@@ 1 3 -105.694799322408173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5612 %
|
||
|
||
Double Excitation Contribution : 4.4388 %
|
||
|
||
||T1||/||T2|| : 4.6399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.958163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.084231 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.075127 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046354 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046354 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195511
|
||
|
||
Printed all double excitations greater than 0.042137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5434 %
|
||
|
||
Double Excitation Contribution : 5.4566 %
|
||
|
||
||T1||/||T2|| : 4.1625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.950995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.090088 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076845 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048014 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048014 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.048039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.194467
|
||
|
||
Printed all double excitations greater than 0.046719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0116 %
|
||
|
||
Double Excitation Contribution : 5.9884 %
|
||
|
||
||T1||/||T2|| : 3.9622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.935930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.108708 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.050504 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.071938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.193919
|
||
|
||
Printed all double excitations greater than 0.048942
|
||
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= 0.712109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588561 16.015569
|
||
2 0.609660 16.589685
|
||
3 0.712111 19.377520
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.694797093167850
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5612 %
|
||
|
||
Double Excitation Contribution : 4.4388 %
|
||
|
||
||T1||/||T2|| : 4.6399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.958163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.084231 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.075127 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046355 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046355 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
Printed all single excitations greater than 0.195511
|
||
|
||
Printed all double excitations greater than 0.042137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5434 %
|
||
|
||
Double Excitation Contribution : 5.4566 %
|
||
|
||
||T1||/||T2|| : 4.1625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.950998 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.090089 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076841 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048015 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048015 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.048039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.194467
|
||
|
||
Printed all double excitations greater than 0.046719
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0131 %
|
||
|
||
Double Excitation Contribution : 5.9869 %
|
||
|
||
||T1||/||T2|| : 3.9627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.935937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.108687 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.050501 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.071925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.193921
|
||
|
||
Printed all double excitations greater than 0.048936
|
||
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= 0.609660
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588528 16.014652
|
||
2 0.609690 16.590512
|
||
|
||
Converged root to diff. -0.000030 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.797217756738846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5931 %
|
||
|
||
Double Excitation Contribution : 4.4069 %
|
||
|
||
||T1||/||T2|| : 4.6574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.958384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.083731 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.074670 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046204 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046204 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195543
|
||
|
||
Printed all double excitations greater than 0.041985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5900 %
|
||
|
||
Double Excitation Contribution : 5.4100 %
|
||
|
||
||T1||/||T2|| : 4.1814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.951349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.089364 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.076056 |
|
||
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.047911 |
|
||
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.047911 |
|
||
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.047892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194515
|
||
|
||
Printed all double excitations greater than 0.046519
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.588528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.588522 16.014497
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -105.818385898463049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5989 %
|
||
|
||
Double Excitation Contribution : 4.4011 %
|
||
|
||
||T1||/||T2|| : 4.6606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.958413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.083638 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.074594 |
|
||
| 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.046176 |
|
||
| 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.046176 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.046609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
Printed all double excitations greater than 0.041958
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.701799
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5230372619 14.2325678896
|
||
2 0.5953460710 16.2001906749
|
||
3 0.6991391954 19.0245452609
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.883870596191230
|
||
@@ 1 2 -105.811561787126280
|
||
@@ 1 3 -105.707768662738488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2878 % / 0.5717 %
|
||
|
||
||T1||/||T2|| : 10.7405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.647745 |
|
||
| 5 5 | 1 2 | 140 | | 0.726263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4275 % / 1.3830 %
|
||
|
||
||T1||/||T2|| : 7.3644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.720690 |
|
||
| 1 1 | 2 3 | 56 | | -0.241564 |
|
||
| 5 5 | 1 2 | 140 | | 0.626926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4031 % / 1.3846 %
|
||
|
||
||T1||/||T2|| : 7.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.944220 |
|
||
| 5 5 | 1 2 | 140 | | 0.214736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041888 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.042558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
|
||
Printed all double excitations greater than 0.026741
|
||
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= 0.699139
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523033 14.232450
|
||
2 0.595339 16.200003
|
||
3 0.699132 19.024356
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.707775621653298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2878 % / 0.5717 %
|
||
|
||
||T1||/||T2|| : 10.7405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.647748 |
|
||
| 5 5 | 1 2 | 140 | | 0.726261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4275 % / 1.3830 %
|
||
|
||
||T1||/||T2|| : 7.3644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.720689 |
|
||
| 1 1 | 2 3 | 56 | | -0.241566 |
|
||
| 5 5 | 1 2 | 140 | | 0.626926 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053649 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.198181
|
||
|
||
|
||
Printed all double excitations greater than 0.026911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4031 % / 1.3846 %
|
||
|
||
||T1||/||T2|| : 7.4120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.944221 |
|
||
| 5 5 | 1 2 | 140 | | 0.214733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041888 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.042558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198204
|
||
|
||
|
||
Printed all double excitations greater than 0.026741
|
||
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= 0.595339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522974 14.230852
|
||
2 0.595364 16.200687
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.811543548512162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2849 % / 0.5691 %
|
||
|
||
||T1||/||T2|| : 10.7748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.647622 |
|
||
| 5 5 | 1 2 | 140 | | 0.726419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.029109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199144
|
||
|
||
|
||
Printed all double excitations greater than 0.018482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2052 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4240 % / 1.3708 %
|
||
|
||
||T1||/||T2|| : 7.3971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.721015 |
|
||
| 1 1 | 2 3 | 56 | | -0.241652 |
|
||
| 5 5 | 1 2 | 140 | | 0.626644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.053206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198197
|
||
|
||
|
||
Printed all double excitations greater than 0.026794
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.522974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.522937 14.229831
|
||
|
||
Converged root to diff. 0.000038 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -105.883971161201160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2830 % / 0.5675 %
|
||
|
||
||T1||/||T2|| : 10.7971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | -0.647635 |
|
||
| 5 5 | 1 2 | 140 | | 0.726436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018444
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.954953
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5863055744 15.9541862489
|
||
2 0.6131900676 16.6857505232
|
||
3 0.9527689481 25.9261619101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.820602283707629
|
||
@@ 2 2 -105.793717790488785
|
||
@@ 2 3 -105.454138909989098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1354 %
|
||
|
||
Double Excitation Contribution : 5.8646 %
|
||
|
||
||T1||/||T2|| : 4.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.910685 |
|
||
| 6 5 | 1 2 | 97 | | 0.320023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107104 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194047
|
||
|
||
Printed all double excitations greater than 0.048434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2763 %
|
||
|
||
Double Excitation Contribution : 4.7237 %
|
||
|
||
||T1||/||T2|| : 4.4911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.312000 |
|
||
| 6 5 | 1 2 | 97 | | 0.907441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.064558 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050248 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047210 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195219
|
||
|
||
Printed all double excitations greater than 0.043468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3635 %
|
||
|
||
Double Excitation Contribution : 5.6365 %
|
||
|
||
||T1||/||T2|| : 4.0916
|
||
|
||
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 | 46 | | -0.439133 |
|
||
| 6 5 | 2 2 | 98 | | 0.838732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096159 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.063786 |
|
||
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.063871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047483
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.952769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586304 15.954132
|
||
2 0.613189 16.685709
|
||
3 0.952769 25.926171
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.454138558833861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1355 %
|
||
|
||
Double Excitation Contribution : 5.8645 %
|
||
|
||
||T1||/||T2|| : 4.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.910679 |
|
||
| 6 5 | 1 2 | 97 | | 0.320043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107103 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194047
|
||
|
||
Printed all double excitations greater than 0.048434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2763 %
|
||
|
||
Double Excitation Contribution : 4.7237 %
|
||
|
||
||T1||/||T2|| : 4.4911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.311999 |
|
||
| 6 5 | 1 2 | 97 | | 0.907441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.064558 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050248 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047210 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195219
|
||
|
||
Printed all double excitations greater than 0.043468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3635 %
|
||
|
||
Double Excitation Contribution : 5.6365 %
|
||
|
||
||T1||/||T2|| : 4.0916
|
||
|
||
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 | 46 | | -0.439133 |
|
||
| 6 5 | 2 2 | 98 | | 0.838733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096158 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.063785 |
|
||
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.063871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047483
|
||
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= 0.613189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586302 15.954092
|
||
2 0.613158 16.684873
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.793750035406603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3045 %
|
||
|
||
Double Excitation Contribution : 5.6955 %
|
||
|
||
||T1||/||T2|| : 4.0691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.909715 |
|
||
| 6 5 | 1 2 | 97 | | 0.325419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.104034 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069509 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194221
|
||
|
||
Printed all double excitations greater than 0.047731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3868 %
|
||
|
||
Double Excitation Contribution : 4.6132 %
|
||
|
||
||T1||/||T2|| : 4.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.314454 |
|
||
| 6 5 | 1 2 | 97 | | 0.907237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065489 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046108 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.062911 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.049784 |
|
||
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.046746 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.048629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042957
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586303 15.954114
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -105.820604929989400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3155 %
|
||
|
||
Double Excitation Contribution : 5.6845 %
|
||
|
||
||T1||/||T2|| : 4.0733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.909767 |
|
||
| 6 5 | 1 2 | 97 | | 0.325444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.103847 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069385 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.049762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194232
|
||
|
||
Printed all double excitations greater than 0.047684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.889370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5414933309 14.7347830743
|
||
2 0.5902080572 16.0603782096
|
||
3 0.8880604066 24.1653529267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.865414527188747
|
||
@@ 2 2 -105.816699800841604
|
||
@@ 2 3 -105.518847451451691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 0.8400 %
|
||
|
||
||T1||/||T2|| : 9.7549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.471169 |
|
||
| 6 5 | 1 2 | 97 | | 0.827633 |
|
||
| 6 5 | 2 2 | 98 | | -0.269668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.024128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3961 % / 1.3387 %
|
||
|
||
||T1||/||T2|| : 7.5261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.858915 |
|
||
| 6 5 | 1 2 | 97 | | -0.443906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036543 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3035 % / 1.1675 %
|
||
|
||
||T1||/||T2|| : 8.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.317837 |
|
||
| 6 5 | 2 2 | 98 | | 0.911418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.028371 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.048463 |
|
||
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.024257
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.888060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541491 14.734719
|
||
2 0.590205 16.060282
|
||
3 0.888059 24.165309
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.518849065168467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 0.8400 %
|
||
|
||
||T1||/||T2|| : 9.7549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.471179 |
|
||
| 6 5 | 1 2 | 97 | | 0.827629 |
|
||
| 6 5 | 2 2 | 98 | | -0.269663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.024128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3961 % / 1.3387 %
|
||
|
||
||T1||/||T2|| : 7.5261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.858907 |
|
||
| 6 5 | 1 2 | 97 | | -0.443920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036542 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3035 % / 1.1675 %
|
||
|
||
||T1||/||T2|| : 8.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.317831 |
|
||
| 6 5 | 2 2 | 98 | | 0.911420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.028371 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.048463 |
|
||
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.024257
|
||
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= 0.590205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541347 14.730813
|
||
2 0.590253 16.061599
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.816654952475048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1955 % / 0.8255 %
|
||
|
||
||T1||/||T2|| : 9.8457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.471336 |
|
||
| 6 5 | 1 2 | 97 | | 0.827748 |
|
||
| 6 5 | 2 2 | 98 | | -0.269377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020398 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3864 % / 1.3056 %
|
||
|
||
||T1||/||T2|| : 7.6223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.858856 |
|
||
| 6 5 | 1 2 | 97 | | -0.444533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.035635 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033862 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | -0.027063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198301
|
||
|
||
|
||
Printed all double excitations greater than 0.026016
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541328 14.730276
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -105.865580161705140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.8237 %
|
||
|
||
||T1||/||T2|| : 9.8573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.471374 |
|
||
| 6 5 | 1 2 | 97 | | 0.827758 |
|
||
| 6 5 | 2 2 | 98 | | -0.269332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020362 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.954953
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5863055744 15.9541862483
|
||
2 0.6131900676 16.6857505229
|
||
3 0.9527689481 25.9261619099
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.820602283730565
|
||
@@ 3 2 -105.793717790499599
|
||
@@ 3 3 -105.454138909994782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1354 %
|
||
|
||
Double Excitation Contribution : 5.8646 %
|
||
|
||
||T1||/||T2|| : 4.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.910685 |
|
||
| 7 5 | 1 2 | 97 | | 0.320023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107104 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194047
|
||
|
||
Printed all double excitations greater than 0.048434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2763 %
|
||
|
||
Double Excitation Contribution : 4.7237 %
|
||
|
||
||T1||/||T2|| : 4.4911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.312000 |
|
||
| 7 5 | 1 2 | 97 | | 0.907441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.064558 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047210 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.050248 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195219
|
||
|
||
Printed all double excitations greater than 0.043468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3635 %
|
||
|
||
Double Excitation Contribution : 5.6365 %
|
||
|
||
||T1||/||T2|| : 4.0916
|
||
|
||
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 | 54 | | -0.439133 |
|
||
| 7 5 | 2 2 | 98 | | 0.838732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096159 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.063786 |
|
||
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.063871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047483
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.952769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586304 15.954132
|
||
2 0.613189 16.685709
|
||
3 0.952769 25.926171
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.454138558839574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1355 %
|
||
|
||
Double Excitation Contribution : 5.8645 %
|
||
|
||
||T1||/||T2|| : 4.0064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.910679 |
|
||
| 7 5 | 1 2 | 97 | | 0.320043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.107103 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.071567 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.194047
|
||
|
||
Printed all double excitations greater than 0.048434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2763 %
|
||
|
||
Double Excitation Contribution : 4.7237 %
|
||
|
||
||T1||/||T2|| : 4.4911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.311999 |
|
||
| 7 5 | 1 2 | 97 | | 0.907441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.066914 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046666 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.064558 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047210 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.050248 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.049459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195219
|
||
|
||
Printed all double excitations greater than 0.043468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3635 %
|
||
|
||
Double Excitation Contribution : 5.6365 %
|
||
|
||
||T1||/||T2|| : 4.0916
|
||
|
||
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 | 54 | | -0.439133 |
|
||
| 7 5 | 2 2 | 98 | | 0.838733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.096158 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.063785 |
|
||
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | -0.063871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047483
|
||
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= 0.613189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586302 15.954092
|
||
2 0.613158 16.684873
|
||
|
||
Converged root to diff. 0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.793750035412728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3045 %
|
||
|
||
Double Excitation Contribution : 5.6955 %
|
||
|
||
||T1||/||T2|| : 4.0691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.909715 |
|
||
| 7 5 | 1 2 | 97 | | 0.325419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.104034 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069509 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194221
|
||
|
||
Printed all double excitations greater than 0.047731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3868 %
|
||
|
||
Double Excitation Contribution : 4.6132 %
|
||
|
||
||T1||/||T2|| : 4.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.314454 |
|
||
| 7 5 | 1 2 | 97 | | 0.907237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065489 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.046108 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.062911 |
|
||
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.046746 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.049784 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.048629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042957
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.586302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.586303 15.954114
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -105.820604930001480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3155 %
|
||
|
||
Double Excitation Contribution : 5.6845 %
|
||
|
||
||T1||/||T2|| : 4.0733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.909767 |
|
||
| 7 5 | 1 2 | 97 | | 0.325444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.103847 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.069385 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.049762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194232
|
||
|
||
Printed all double excitations greater than 0.047684
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.889370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5414933309 14.7347830743
|
||
2 0.5902080572 16.0603782093
|
||
3 0.8880604066 24.1653529266
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.865414527189088
|
||
@@ 3 2 -105.816699800852277
|
||
@@ 3 3 -105.518847451454064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 0.8400 %
|
||
|
||
||T1||/||T2|| : 9.7549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.471169 |
|
||
| 7 5 | 1 2 | 97 | | 0.827633 |
|
||
| 7 5 | 2 2 | 98 | | -0.269668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.024128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3961 % / 1.3387 %
|
||
|
||
||T1||/||T2|| : 7.5261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.858915 |
|
||
| 7 5 | 1 2 | 97 | | -0.443906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036543 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3035 % / 1.1675 %
|
||
|
||
||T1||/||T2|| : 8.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.317837 |
|
||
| 7 5 | 2 2 | 98 | | 0.911418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | -0.028371 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.048463 |
|
||
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.024257
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.888060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541491 14.734719
|
||
2 0.590205 16.060282
|
||
3 0.888059 24.165309
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.518849065170841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9600 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 0.8400 %
|
||
|
||
||T1||/||T2|| : 9.7549
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.471179 |
|
||
| 7 5 | 1 2 | 97 | | 0.827629 |
|
||
| 7 5 | 2 2 | 98 | | -0.269663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020728 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.024128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.198957
|
||
|
||
|
||
Printed all double excitations greater than 0.020396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0603 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3961 % / 1.3387 %
|
||
|
||
||T1||/||T2|| : 7.5261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.858907 |
|
||
| 7 5 | 1 2 | 97 | | -0.443920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.036542 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034696 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198258
|
||
|
||
|
||
Printed all double excitations greater than 0.026343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5290 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3035 % / 1.1675 %
|
||
|
||
||T1||/||T2|| : 8.1841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.317831 |
|
||
| 7 5 | 2 2 | 98 | | 0.911420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | -0.028371 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.048463 |
|
||
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.035790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198524
|
||
|
||
|
||
Printed all double excitations greater than 0.024257
|
||
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= 0.590205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541347 14.730813
|
||
2 0.590253 16.061599
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.816654952481016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1955 % / 0.8255 %
|
||
|
||
||T1||/||T2|| : 9.8457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.471336 |
|
||
| 7 5 | 1 2 | 97 | | 0.827748 |
|
||
| 7 5 | 2 2 | 98 | | -0.269377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020398 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3864 % / 1.3056 %
|
||
|
||
||T1||/||T2|| : 7.6223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.858856 |
|
||
| 7 5 | 1 2 | 97 | | -0.444533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.035635 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.033862 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.027063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198301
|
||
|
||
|
||
Printed all double excitations greater than 0.026016
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.541347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.541328 14.730276
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -105.865580161706092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 0.8237 %
|
||
|
||
||T1||/||T2|| : 9.8573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.471374 |
|
||
| 7 5 | 1 2 | 97 | | 0.827758 |
|
||
| 7 5 | 2 2 | 98 | | -0.269332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.020362 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198979
|
||
|
||
|
||
Printed all double excitations greater than 0.020186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.984475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9652928033 26.2669533457
|
||
2 0.9706281453 26.4121353859
|
||
3 0.9811222721 26.6976951034
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.441615054788159
|
||
@@ 4 2 -105.436279712819996
|
||
@@ 4 3 -105.425785585976172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6361 %
|
||
|
||
Double Excitation Contribution : 5.3639 %
|
||
|
||
||T1||/||T2|| : 4.2004
|
||
|
||
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 | 40 | | 0.649215 |
|
||
| 3 2 | 1 1 | 25 | | 0.649215 |
|
||
| 4 1 | 1 3 | 17 | | -0.302567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.058048 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048894 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048894 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.058048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194562
|
||
|
||
Printed all double excitations greater than 0.046320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4173 %
|
||
|
||
Double Excitation Contribution : 5.5827 %
|
||
|
||
||T1||/||T2|| : 4.1125
|
||
|
||
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 | 40 | | -0.682528 |
|
||
| 3 2 | 1 1 | 25 | | 0.682528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059753 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051348 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051348 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.194337
|
||
|
||
Printed all double excitations greater than 0.047255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8002 %
|
||
|
||
Double Excitation Contribution : 6.1998 %
|
||
|
||
||T1||/||T2|| : 3.8897
|
||
|
||
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 | 40 | | 0.210989 |
|
||
| 3 2 | 1 1 | 25 | | 0.210989 |
|
||
| 4 1 | 1 3 | 17 | | 0.915677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.079898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.193701
|
||
|
||
Printed all double excitations greater than 0.049799
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.981122
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.965289 26.266855
|
||
2 0.970628 26.412129
|
||
3 0.981121 26.697673
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -105.425786398170601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6361 %
|
||
|
||
Double Excitation Contribution : 5.3639 %
|
||
|
||
||T1||/||T2|| : 4.2004
|
||
|
||
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 | 40 | | 0.649224 |
|
||
| 3 2 | 1 1 | 25 | | 0.649224 |
|
||
| 4 1 | 1 3 | 17 | | -0.302525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.058049 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048894 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048894 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.058049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.194562
|
||
|
||
Printed all double excitations greater than 0.046320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4189 %
|
||
|
||
Double Excitation Contribution : 5.5811 %
|
||
|
||
||T1||/||T2|| : 4.1131
|
||
|
||
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 | 40 | | -0.682534 |
|
||
| 3 2 | 1 1 | 25 | | 0.682534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059737 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051340 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051340 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194339
|
||
|
||
Printed all double excitations greater than 0.047249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8002 %
|
||
|
||
Double Excitation Contribution : 6.1998 %
|
||
|
||
||T1||/||T2|| : 3.8897
|
||
|
||
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 | 40 | | 0.210969 |
|
||
| 3 2 | 1 1 | 25 | | 0.210969 |
|
||
| 4 1 | 1 3 | 17 | | 0.915686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.079899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.193701
|
||
|
||
Printed all double excitations greater than 0.049799
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.970628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.965296 26.267038
|
||
2 0.970631 26.412217
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -105.436276703594615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6423 %
|
||
|
||
Double Excitation Contribution : 5.3577 %
|
||
|
||
||T1||/||T2|| : 4.2029
|
||
|
||
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 | 40 | | 0.649249 |
|
||
| 3 2 | 1 1 | 25 | | 0.649249 |
|
||
| 4 1 | 1 3 | 17 | | -0.302524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.057986 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048847 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048847 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.057986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4243 %
|
||
|
||
Double Excitation Contribution : 5.5757 %
|
||
|
||
||T1||/||T2|| : 4.1152
|
||
|
||
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 | 40 | | -0.682555 |
|
||
| 3 2 | 1 1 | 25 | | 0.682555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.059682 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.051298 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.051298 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.059682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.194344
|
||
|
||
Printed all double excitations greater than 0.047226
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.965296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.965296 26.267052
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.441611424102405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6456 %
|
||
|
||
Double Excitation Contribution : 5.3544 %
|
||
|
||
||T1||/||T2|| : 4.2043
|
||
|
||
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 | 40 | | 0.649261 |
|
||
| 3 2 | 1 1 | 25 | | 0.649261 |
|
||
| 4 1 | 1 3 | 17 | | -0.302527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.057944 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.048809 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.048809 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.057944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.194572
|
||
|
||
Printed all double excitations greater than 0.046279
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.979229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9532697765 25.9397901449
|
||
2 0.9716531410 26.4400269397
|
||
3 0.9765584241 26.5735064829
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.453638081560243
|
||
@@ 4 2 -105.435254717047641
|
||
@@ 4 3 -105.430349433944457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4667 % / 1.2272 %
|
||
|
||
||T1||/||T2|| : 7.6181
|
||
|
||
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 | 40 | | 0.592635 |
|
||
| 3 2 | 1 1 | 25 | | 0.592635 |
|
||
| 4 1 | 1 3 | 17 | | -0.511228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011544 |
|
||
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008739 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006113 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 |
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 |
|
||
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010170 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008135 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005972 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008739 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011544 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006113 |
|
||
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008135 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005972 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 |
|
||
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010170 |
|
||
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009382 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005425 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012935 |
|
||
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009200 |
|
||
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 |
|
||
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008380 |
|
||
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005685 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025668 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011468 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007144 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022219 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011181 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013986 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005709 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 |
|
||
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006730 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 |
|
||
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005643 |
|
||
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006730 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 |
|
||
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008271 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009487 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006416 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019086 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009487 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022219 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011181 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013986 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005709 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 |
|
||
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025668 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011468 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007144 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008271 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006416 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008704 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012698 |
|
||
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006028 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012504 |
|
||
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005467 |
|
||
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006739 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008704 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012698 |
|
||
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006028 |
|
||
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008329 |
|
||
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.005206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5250 % / 1.4349 %
|
||
|
||
||T1||/||T2|| : 7.0728
|
||
|
||
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 | 40 | | 0.695585 |
|
||
| 3 2 | 1 1 | 25 | | -0.695585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031073 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.027999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3803 % / 1.4081 %
|
||
|
||
||T1||/||T2|| : 7.4104
|
||
|
||
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 | 40 | | 0.359503 |
|
||
| 3 2 | 1 1 | 25 | | 0.359503 |
|
||
| 4 1 | 1 3 | 17 | | 0.843533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.031128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198203
|
||
|
||
|
||
Printed all double excitations greater than 0.026747
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.976558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.953262 25.939591
|
||
2 0.971645 26.439798
|
||
3 0.976553 26.573346
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -105.430355341938267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4667 % / 1.2272 %
|
||
|
||
||T1||/||T2|| : 7.6181
|
||
|
||
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 | 40 | | 0.592659 |
|
||
| 3 2 | 1 1 | 25 | | 0.592659 |
|
||
| 4 1 | 1 3 | 17 | | -0.511172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011545 |
|
||
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008738 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006114 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 |
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 |
|
||
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010169 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008136 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005973 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008738 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011545 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006114 |
|
||
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008136 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005973 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 |
|
||
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010169 |
|
||
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009381 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005424 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012934 |
|
||
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009199 |
|
||
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 |
|
||
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008379 |
|
||
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025669 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011469 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007145 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022220 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011182 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013987 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005710 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 |
|
||
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006729 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 |
|
||
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005642 |
|
||
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006729 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 |
|
||
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008272 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009488 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006417 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019084 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009488 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022220 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011182 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013987 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005710 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 |
|
||
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025669 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011469 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007145 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008272 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006417 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008703 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012697 |
|
||
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006027 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012503 |
|
||
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005466 |
|
||
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006738 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008703 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012697 |
|
||
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006027 |
|
||
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008328 |
|
||
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.005206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0402 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5250 % / 1.4349 %
|
||
|
||
||T1||/||T2|| : 7.0728
|
||
|
||
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 | 40 | | 0.695585 |
|
||
| 3 2 | 1 1 | 25 | | -0.695585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031073 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198030
|
||
|
||
|
||
Printed all double excitations greater than 0.027999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3803 % / 1.4081 %
|
||
|
||
||T1||/||T2|| : 7.4105
|
||
|
||
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 | 40 | | 0.359463 |
|
||
| 3 2 | 1 1 | 25 | | 0.359463 |
|
||
| 4 1 | 1 3 | 17 | | 0.843567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.031129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198203
|
||
|
||
|
||
Printed all double excitations greater than 0.026746
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.971645
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.953249 25.939227
|
||
2 0.971656 26.440097
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -105.435252152199595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4667 % / 1.2272 %
|
||
|
||
||T1||/||T2|| : 7.6181
|
||
|
||
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 | 40 | | 0.592659 |
|
||
| 3 2 | 1 1 | 25 | | 0.592659 |
|
||
| 4 1 | 1 3 | 17 | | -0.511172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005289 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005289 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005481 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006921 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006244 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007088 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007306 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006854 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011545 |
|
||
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005752 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008738 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006341 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006114 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006244 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007088 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005481 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006921 |
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007124 |
|
||
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010169 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006111 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008136 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005425 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006529 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005973 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007306 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008738 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006854 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011545 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006341 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006114 |
|
||
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005752 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006111 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008136 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005973 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005425 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006529 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007124 |
|
||
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010169 |
|
||
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009381 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008969 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005424 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012934 |
|
||
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009199 |
|
||
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005666 |
|
||
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008379 |
|
||
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018831 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025669 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009645 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008695 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009943 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011469 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008132 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009891 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006110 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007145 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017880 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022220 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008456 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011182 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010782 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013987 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005710 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 |
|
||
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006729 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008969 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014755 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011173 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007273 |
|
||
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005642 |
|
||
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006729 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005348 |
|
||
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005524 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012975 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008272 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009488 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006417 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007284 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019084 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012975 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009488 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007284 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017880 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022220 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008456 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011182 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010782 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013987 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005710 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005348 |
|
||
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005524 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014755 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011173 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007273 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018831 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025669 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009645 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008695 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009943 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011469 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008132 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009891 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006110 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007145 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008272 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006417 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016233 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016372 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016233 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016372 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008703 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012697 |
|
||
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006027 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012503 |
|
||
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005466 |
|
||
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006738 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008703 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012697 |
|
||
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006027 |
|
||
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008328 |
|
||
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.005206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0416 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5245 % / 1.4339 %
|
||
|
||
||T1||/||T2|| : 7.0755
|
||
|
||
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 | 40 | | 0.695591 |
|
||
| 3 2 | 1 1 | 25 | | -0.695591 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.031053 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.031053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
|
||
Printed all double excitations greater than 0.027988
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.953249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.953270 25.939787
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.453638212778799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4655 % / 1.2246 %
|
||
|
||
||T1||/||T2|| : 7.6267
|
||
|
||
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 | 40 | | 0.592683 |
|
||
| 3 2 | 1 1 | 25 | | 0.592683 |
|
||
| 4 1 | 1 3 | 17 | | -0.511159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | 0.005284 |
|
||
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | -0.005284 |
|
||
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.005474 |
|
||
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006919 |
|
||
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006238 |
|
||
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.007086 |
|
||
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.007298 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.006849 |
|
||
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.011539 |
|
||
| 7 2 5 1 | 3 1 2 2 | 99 16 | (-) 1779 | 0.005751 |
|
||
| 7 2 5 1 | 1 1 2 3 | 97 31 | (+) 3457 | -0.008725 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (+) 3458 | 0.006335 |
|
||
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006110 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006238 |
|
||
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.007086 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005474 |
|
||
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.006919 |
|
||
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | 0.007116 |
|
||
| 7 1 5 2 | 2 1 2 1 | 98 46 | (+) 5138 | -0.010162 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006099 |
|
||
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.008123 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | 0.005420 |
|
||
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.006523 |
|
||
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005963 |
|
||
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.007298 |
|
||
| 3 6 1 5 | 1 1 3 2 | 31 97 | (+) 10783 | -0.008725 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | -0.006849 |
|
||
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.011539 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (+) 10895 | 0.006335 |
|
||
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.006110 |
|
||
| 3 6 1 5 | 1 3 2 2 | 16 99 | (-) 10992 | -0.005751 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006099 |
|
||
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.008123 |
|
||
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005963 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005420 |
|
||
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006523 |
|
||
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | 0.007116 |
|
||
| 1 6 3 5 | 20 2 1 2 | 73 98 | (+) 10937 | -0.010162 |
|
||
| 4 1 1 1 | 1 13 1 2 | 1 40 | (-) 15275 | 0.009377 |
|
||
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.008957 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (+) 15356 | -0.005414 |
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | 0.012920 |
|
||
| 4 1 1 1 | 5 14 2 2 | 13 41 | (-) 15357 | -0.009192 |
|
||
| 4 1 1 1 | 6 14 2 2 | 14 41 | (-) 15358 | 0.005663 |
|
||
| 4 1 1 1 | 8 14 2 2 | 16 41 | (-) 15360 | -0.008376 |
|
||
| 4 1 1 1 | 2 14 3 2 | 18 41 | (-) 15362 | -0.005684 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.018789 |
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025618 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009624 |
|
||
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.008678 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (+) 16610 | 0.009932 |
|
||
| 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.011457 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008126 |
|
||
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009886 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (+) 16612 | -0.006108 |
|
||
| 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.007142 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.017843 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.022179 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.008442 |
|
||
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.011167 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.010772 |
|
||
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013975 |
|
||
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.005707 |
|
||
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.006974 |
|
||
| 3 1 2 1 | 2 13 1 2 | 26 40 | (-) 15300 | -0.006725 |
|
||
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | -0.008957 |
|
||
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.014727 |
|
||
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.011163 |
|
||
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007267 |
|
||
| 2 1 3 1 | 4 12 1 2 | 43 39 | (-) 15247 | -0.005638 |
|
||
| 2 1 3 1 | 2 13 1 2 | 41 40 | (-) 15315 | -0.006725 |
|
||
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.005341 |
|
||
| 2 1 3 1 | 11 4 1 3 | 50 58 | (-) 16584 | -0.005522 |
|
||
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.012949 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.008262 |
|
||
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.009479 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.006409 |
|
||
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.007278 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | -0.019061 |
|
||
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.012949 |
|
||
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | -0.009479 |
|
||
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.007278 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.017843 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.022179 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.008442 |
|
||
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.011167 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.010772 |
|
||
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.013975 |
|
||
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.005707 |
|
||
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.006974 |
|
||
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.005341 |
|
||
| 3 2 2 2 | 11 13 1 1 | 35 94 | (-) 19089 | -0.005522 |
|
||
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.014727 |
|
||
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.011163 |
|
||
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.007267 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.018789 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025618 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009624 |
|
||
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.008678 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (+) 19115 | 0.009932 |
|
||
| 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | -0.011457 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008126 |
|
||
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009886 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (+) 19117 | -0.006108 |
|
||
| 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | 0.007142 |
|
||
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | -0.008262 |
|
||
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.006409 |
|
||
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.016210 |
|
||
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.016361 |
|
||
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.016210 |
|
||
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.016361 |
|
||
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | 0.008696 |
|
||
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.012690 |
|
||
| 8 1 1 5 | 7 10 3 2 | 23 153 | (-) 48197 | -0.006026 |
|
||
| 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | -0.012495 |
|
||
| 8 1 1 5 | 3 11 2 2 | 11 154 | (-) 48257 | -0.005462 |
|
||
| 8 1 1 5 | 4 11 2 2 | 12 154 | (-) 48258 | 0.006737 |
|
||
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | 0.008696 |
|
||
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.012690 |
|
||
| 7 1 2 5 | 15 10 1 2 | 39 153 | (-) 48213 | -0.006026 |
|
||
| 4 1 5 5 | 1 9 2 2 | 65 152 | (-) 48167 | 0.008322 |
|
||
| 4 1 5 5 | 2 9 2 2 | 66 152 | (-) 48168 | -0.005481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.005200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
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= 0.682070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5553202945 15.1110338931
|
||
2 0.6068481982 16.5131794774
|
||
3 0.6805210614 18.5179200634
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.851587563593554
|
||
@@ 5 2 -105.800059659925665
|
||
@@ 5 3 -105.726386796737387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9538 %
|
||
|
||
Double Excitation Contribution : 5.0462 %
|
||
|
||
||T1||/||T2|| : 4.3378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.925190 |
|
||
| 5 1 | 1 3 | 57 | | -0.280889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052943 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073981 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0629 %
|
||
|
||
Double Excitation Contribution : 5.9371 %
|
||
|
||
||T1||/||T2|| : 3.9803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.259567 |
|
||
| 1 5 | 2 2 | 145 | | -0.376733 |
|
||
| 5 1 | 1 3 | 57 | | 0.847939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.082255 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097905 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.193972
|
||
|
||
Printed all double excitations greater than 0.048732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9625 %
|
||
|
||
Double Excitation Contribution : 5.0375 %
|
||
|
||
||T1||/||T2|| : 4.3418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.895728 |
|
||
| 5 1 | 1 3 | 57 | | 0.342981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046307 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046307 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.093296 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.046700 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.070890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044889
|
||
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= 0.680521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555320 15.111025
|
||
2 0.606847 16.513157
|
||
3 0.680520 18.517894
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -105.726387771910012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9538 %
|
||
|
||
Double Excitation Contribution : 5.0462 %
|
||
|
||
||T1||/||T2|| : 4.3378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.925190 |
|
||
| 5 1 | 1 3 | 57 | | -0.280888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052943 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073981 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.194888
|
||
|
||
Printed all double excitations greater than 0.044928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0629 %
|
||
|
||
Double Excitation Contribution : 5.9371 %
|
||
|
||
||T1||/||T2|| : 3.9803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.259563 |
|
||
| 1 5 | 2 2 | 145 | | -0.376735 |
|
||
| 5 1 | 1 3 | 57 | | 0.847939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.082256 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097905 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.193972
|
||
|
||
Printed all double excitations greater than 0.048732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9625 %
|
||
|
||
Double Excitation Contribution : 5.0375 %
|
||
|
||
||T1||/||T2|| : 4.3418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.895727 |
|
||
| 5 1 | 1 3 | 57 | | 0.342983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.046307 |
|
||
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.046307 |
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.093296 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.046700 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.070890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.194897
|
||
|
||
Printed all double excitations greater than 0.044889
|
||
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= 0.606847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555328 15.111256
|
||
2 0.606868 16.513727
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -105.800039523472194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9768 %
|
||
|
||
Double Excitation Contribution : 5.0232 %
|
||
|
||
||T1||/||T2|| : 4.3483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.925305 |
|
||
| 5 1 | 1 3 | 57 | | -0.280931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052791 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073798 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.116089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194912
|
||
|
||
Printed all double excitations greater than 0.044825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0972 %
|
||
|
||
Double Excitation Contribution : 5.9028 %
|
||
|
||
||T1||/||T2|| : 3.9926
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.259527 |
|
||
| 1 5 | 2 2 | 145 | | -0.376846 |
|
||
| 5 1 | 1 3 | 57 | | 0.848104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.081836 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097469 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | 0.049624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.194007
|
||
|
||
Printed all double excitations greater than 0.048591
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555335 15.111424
|
||
|
||
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 -105.851573214948516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9923 %
|
||
|
||
Double Excitation Contribution : 5.0077 %
|
||
|
||
||T1||/||T2|| : 4.3554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.925381 |
|
||
| 5 1 | 1 3 | 57 | | -0.280958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.052683 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.073678 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.115802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194928
|
||
|
||
Printed all double excitations greater than 0.044756
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
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= 0.672361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5135412742 13.9741689193
|
||
2 0.6023073373 16.3896163683
|
||
3 0.6709978919 18.2587814397
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -105.893366583913775
|
||
@@ 5 2 -105.804600520768460
|
||
@@ 5 3 -105.735909966219680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1696 % / 0.6612 %
|
||
|
||
||T1||/||T2|| : 10.9252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.890033 |
|
||
| 5 1 | 1 3 | 57 | | -0.410059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008675 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005682 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008384 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004119 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007998 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005343 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008474 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007501 |
|
||
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003708 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004811 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004322 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007998 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004811 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004322 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004376 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009784 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007668 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003789 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009034 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006471 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004035 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004015 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007399 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004677 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005603 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010807 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010357 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017920 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006635 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009794 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005313 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004015 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007399 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004035 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004677 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005603 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010807 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010357 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017920 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006635 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009794 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005313 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011380 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006659 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017910 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014590 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012025 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012217 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007776 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006425 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003987 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007543 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016076 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014213 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004889 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011380 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006659 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008124 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007148 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009057 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006791 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006565 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011891 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005841 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004446 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006447 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009330 |
|
||
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004094 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004923 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007975 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005187 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008791 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009393 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007838 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004609 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010046 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006514 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004732 |
|
||
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004007 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004178 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005041 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005041 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004446 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006447 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009330 |
|
||
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004094 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007975 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005187 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004923 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008791 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009393 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007838 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004609 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005041 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010046 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006514 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004732 |
|
||
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004007 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004178 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005041 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004178 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.003646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3544 % / 1.3519 %
|
||
|
||
||T1||/||T2|| : 7.5899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.387031 |
|
||
| 1 5 | 2 2 | 145 | | -0.439053 |
|
||
| 5 1 | 1 3 | 57 | | 0.790524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044019 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
|
||
Printed all double excitations greater than 0.026125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3109 % / 1.2109 %
|
||
|
||
||T1||/||T2|| : 8.0442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.884313 |
|
||
| 5 1 | 1 3 | 57 | | 0.393164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.044871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024673
|
||
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= 0.670998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513539 13.974119
|
||
2 0.602304 16.389520
|
||
3 0.670995 18.258703
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -105.735912855301791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1696 % / 0.6612 %
|
||
|
||
||T1||/||T2|| : 10.9253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.890032 |
|
||
| 5 1 | 1 3 | 57 | | -0.410061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008675 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005682 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008385 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004119 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007998 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005343 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008474 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007501 |
|
||
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003708 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004811 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004322 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007998 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004811 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004322 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004376 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009784 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007668 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003789 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009035 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006471 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004035 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004015 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007399 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004677 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005603 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010807 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010357 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017920 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006635 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009794 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005313 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004015 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007399 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004035 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004677 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005603 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010807 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010357 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017920 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006635 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009794 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005313 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011380 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006659 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017910 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014590 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012025 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012217 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007776 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006425 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003987 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007543 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016076 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014213 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004889 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011380 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006659 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008124 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007148 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009057 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006791 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006565 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011891 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005841 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004446 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006447 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009330 |
|
||
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004094 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004923 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007975 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005187 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008791 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009393 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007838 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004609 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010046 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006514 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004732 |
|
||
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004007 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004178 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005041 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005041 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004446 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006447 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009330 |
|
||
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004094 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007975 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005187 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004923 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008791 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009393 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007838 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004609 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005041 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010046 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006514 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004732 |
|
||
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004007 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004178 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005041 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004178 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199167
|
||
|
||
|
||
Printed all double excitations greater than 0.003646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3544 % / 1.3519 %
|
||
|
||
||T1||/||T2|| : 7.5899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.387034 |
|
||
| 1 5 | 2 2 | 145 | | -0.439045 |
|
||
| 5 1 | 1 3 | 57 | | 0.790527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044019 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
|
||
Printed all double excitations greater than 0.026125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3109 % / 1.2109 %
|
||
|
||
||T1||/||T2|| : 8.0442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.884317 |
|
||
| 5 1 | 1 3 | 57 | | 0.393156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.044871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024673
|
||
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= 0.602304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513511 13.973354
|
||
2 0.602301 16.389437
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -105.804607119356703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1690 % / 0.6590 %
|
||
|
||
||T1||/||T2|| : 10.9443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.889996 |
|
||
| 5 1 | 1 3 | 57 | | -0.410190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008635 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005674 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008378 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004118 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007972 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005329 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008463 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007496 |
|
||
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003705 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004805 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004316 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007972 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004805 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004316 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004358 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009741 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007650 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003783 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009023 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006465 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004037 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004012 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007394 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004675 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005589 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010781 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010340 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017894 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006630 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009788 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003640 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005312 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004012 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007394 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004037 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004675 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005589 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010781 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010340 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017894 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006630 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009788 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003640 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005312 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011346 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006652 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017838 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014558 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.012007 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012206 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007774 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006421 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003986 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007541 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016013 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014198 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004890 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011346 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006652 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008091 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007126 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009038 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006780 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006551 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011874 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005834 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004443 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006434 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009319 |
|
||
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004093 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004919 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007948 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005180 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008769 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009381 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007812 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004602 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.010013 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006500 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004725 |
|
||
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004006 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004169 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005031 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005031 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004443 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006434 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009319 |
|
||
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004093 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007948 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005180 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004919 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008769 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009381 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007812 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004602 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005031 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.010013 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006500 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004725 |
|
||
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004006 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004169 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005031 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004169 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.003640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3524 % / 1.3444 %
|
||
|
||
||T1||/||T2|| : 7.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.387156 |
|
||
| 1 5 | 2 2 | 145 | | -0.439052 |
|
||
| 5 1 | 1 3 | 57 | | 0.790526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.043786 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.030682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.026053
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.513477 13.972410
|
||
|
||
Converged root to diff. 0.000035 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -105.893431240403615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1682 % / 0.6557 %
|
||
|
||
||T1||/||T2|| : 10.9716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.890000 |
|
||
| 5 1 | 1 3 | 57 | | -0.410234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.008552 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.005662 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.008368 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.004116 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007936 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005319 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.008452 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.007494 |
|
||
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003704 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004796 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004310 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007936 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004796 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004310 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004349 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.009663 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.007620 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.003773 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009006 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.006458 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.004770 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004034 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.004008 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007389 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | -0.004673 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.005568 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.010743 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.010320 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017858 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | -0.006625 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | -0.009780 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003640 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.005311 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.004008 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | -0.007389 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004034 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | -0.004673 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.005568 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.010743 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.010320 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017858 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | -0.006625 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | -0.009780 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003640 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.005311 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.011304 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003631 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.006646 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.017710 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014513 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.011981 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.012194 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.007774 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006428 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.003991 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | 0.007540 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.015892 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.014178 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | -0.004885 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.011304 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003631 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.006646 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008027 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.007089 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009015 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (-) 24437 | -0.006764 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (+) 24604 | -0.006540 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011870 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005833 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004439 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.006413 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.009298 |
|
||
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | -0.004087 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004912 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007908 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005171 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.008728 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.009357 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.007767 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004591 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.009968 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006491 |
|
||
| 5 6 2 5 | 24 4 1 2 | 72 100 | (+) 39748 | 0.004722 |
|
||
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | 0.004002 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (+) 39526 | -0.004159 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.005022 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | -0.005022 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | -0.004439 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.006413 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | -0.009298 |
|
||
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | -0.004087 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007908 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005171 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004912 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.008728 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | -0.009357 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.007767 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004591 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | -0.005022 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.009968 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006491 |
|
||
| 5 7 3 5 | 24 4 1 2 | 80 100 | (+) 52524 | 0.004722 |
|
||
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.004002 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (+) 52302 | 0.004159 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.005022 |
|
||
| 6 8 3 5 | 1 1 1 2 | 41 63 | (+) 58431 | -0.004159 |
|
||
| 6 8 3 5 | 16 1 1 2 | 56 63 | (+) 58446 | -0.004159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.003631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.957965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5466675968 14.8755820107
|
||
2 0.6245804220 16.9956978344
|
||
3 0.9546550411 25.9774851127
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.860240261324208
|
||
@@ 6 2 -105.782327436040262
|
||
@@ 6 3 -105.452252816940955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2819 %
|
||
|
||
Double Excitation Contribution : 4.7181 %
|
||
|
||
||T1||/||T2|| : 4.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.943920 |
|
||
| 6 1 | 1 3 | 33 | | 0.230024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.044046 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044628 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066087 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.080822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195225
|
||
|
||
Printed all double excitations greater than 0.043442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5103 %
|
||
|
||
Double Excitation Contribution : 5.4897 %
|
||
|
||
||T1||/||T2|| : 4.1492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.231401 |
|
||
| 6 1 | 1 3 | 33 | | 0.909917 |
|
||
| 6 1 | 2 3 | 34 | | -0.236889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047688 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051283 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.092423 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4360 %
|
||
|
||
Double Excitation Contribution : 5.5640 %
|
||
|
||
||T1||/||T2|| : 4.1198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.227293 |
|
||
| 6 1 | 2 3 | 34 | | 0.917081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.063098 |
|
||
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.094646 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.058550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047176
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.954655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546665 14.875517
|
||
2 0.624578 16.995631
|
||
3 0.954655 25.977495
|
||
|
||
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 -105.452252468836164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2819 %
|
||
|
||
Double Excitation Contribution : 4.7181 %
|
||
|
||
||T1||/||T2|| : 4.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.943920 |
|
||
| 6 1 | 1 3 | 33 | | 0.230024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.044046 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044628 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066087 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.080822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195225
|
||
|
||
Printed all double excitations greater than 0.043442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5103 %
|
||
|
||
Double Excitation Contribution : 5.4897 %
|
||
|
||
||T1||/||T2|| : 4.1492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.231402 |
|
||
| 6 1 | 1 3 | 33 | | 0.909916 |
|
||
| 6 1 | 2 3 | 34 | | -0.236892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047688 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.051283 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.092423 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.060921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4360 %
|
||
|
||
Double Excitation Contribution : 5.5640 %
|
||
|
||
||T1||/||T2|| : 4.1198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.227288 |
|
||
| 6 1 | 2 3 | 34 | | 0.917083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.063098 |
|
||
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.094646 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.058549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047176
|
||
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= 0.624578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546578 14.873150
|
||
2 0.624622 16.996829
|
||
|
||
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -105.782285873257294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3849 %
|
||
|
||
Double Excitation Contribution : 4.6151 %
|
||
|
||
||T1||/||T2|| : 4.5462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.944433 |
|
||
| 6 1 | 1 3 | 33 | | 0.230179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043666 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044229 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057333 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045762 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.064870 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.079067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195330
|
||
|
||
Printed all double excitations greater than 0.042966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6526 %
|
||
|
||
Double Excitation Contribution : 5.3474 %
|
||
|
||
||T1||/||T2|| : 4.2072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.231560 |
|
||
| 6 1 | 1 3 | 33 | | 0.910595 |
|
||
| 6 1 | 2 3 | 34 | | -0.237090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | -0.047266 |
|
||
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | -0.050856 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.090019 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.059214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194579
|
||
|
||
Printed all double excitations greater than 0.046249
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.546578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546563 14.872739
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -105.860344748296868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4052 %
|
||
|
||
Double Excitation Contribution : 4.5948 %
|
||
|
||
||T1||/||T2|| : 4.5567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.944536 |
|
||
| 6 1 | 1 3 | 33 | | 0.230204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.043585 |
|
||
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.044145 |
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057156 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045655 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.064644 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.078730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195351
|
||
|
||
Printed all double excitations greater than 0.042871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.922785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5394860645 14.6801625757
|
||
2 0.5981657392 16.2769177500
|
||
3 0.9193325510 25.0163112626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -105.867421793639551
|
||
@@ 6 2 -105.808742118912079
|
||
@@ 6 3 -105.487575307067303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1998 % / 0.9597 %
|
||
|
||
||T1||/||T2|| : 9.2330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.912653 |
|
||
| 6 1 | 1 3 | 33 | | 0.365503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028509 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 7.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.376351 |
|
||
| 6 1 | 1 3 | 33 | | 0.854898 |
|
||
| 6 1 | 2 3 | 34 | | -0.319612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.034048 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
|
||
Printed all double excitations greater than 0.024813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3479 % / 1.4748 %
|
||
|
||
||T1||/||T2|| : 7.3393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.322726 |
|
||
| 6 1 | 2 3 | 34 | | 0.910296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.028932 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.045706 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
|
||
Printed all double excitations greater than 0.027001
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.919333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539479 14.679967
|
||
2 0.598157 16.276692
|
||
3 0.919326 25.016139
|
||
|
||
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 -105.487581650765819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1998 % / 0.9597 %
|
||
|
||
||T1||/||T2|| : 9.2330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.912650 |
|
||
| 6 1 | 1 3 | 33 | | 0.365512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028509 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 7.9980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.376345 |
|
||
| 6 1 | 1 3 | 33 | | 0.854905 |
|
||
| 6 1 | 2 3 | 34 | | -0.319602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.034048 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
|
||
Printed all double excitations greater than 0.024813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3479 % / 1.4747 %
|
||
|
||
||T1||/||T2|| : 7.3393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.322707 |
|
||
| 6 1 | 2 3 | 34 | | 0.910302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.028931 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.045706 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
|
||
Printed all double excitations greater than 0.027001
|
||
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= 0.598157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539315 14.675511
|
||
2 0.598183 16.277388
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -105.808724838913335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1950 % / 0.9388 %
|
||
|
||
||T1||/||T2|| : 9.3381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.912432 |
|
||
| 6 1 | 1 3 | 33 | | 0.366366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.027950 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.039697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.021296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 1.1889 %
|
||
|
||
||T1||/||T2|| : 8.0990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.376144 |
|
||
| 6 1 | 1 3 | 33 | | 0.855228 |
|
||
| 6 1 | 2 3 | 34 | | -0.319552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026010 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.033164 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198493
|
||
|
||
|
||
Printed all double excitations greater than 0.024508
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539290 14.674834
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -105.867617604849784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1943 % / 0.9359 %
|
||
|
||
||T1||/||T2|| : 9.3531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.912448 |
|
||
| 6 1 | 1 3 | 33 | | 0.366388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.027882 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.039589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.957965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5466675968 14.8755820104
|
||
2 0.6245804220 16.9956978343
|
||
3 0.9546550411 25.9774851126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.860240261334951
|
||
@@ 7 2 -105.782327436042252
|
||
@@ 7 3 -105.452252816943172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2819 %
|
||
|
||
Double Excitation Contribution : 4.7181 %
|
||
|
||
||T1||/||T2|| : 4.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.943920 |
|
||
| 7 1 | 1 3 | 33 | | 0.230024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044628 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.044046 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066087 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.080822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195225
|
||
|
||
Printed all double excitations greater than 0.043442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5103 %
|
||
|
||
Double Excitation Contribution : 5.4897 %
|
||
|
||
||T1||/||T2|| : 4.1492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.231401 |
|
||
| 7 1 | 1 3 | 33 | | 0.909917 |
|
||
| 7 1 | 2 3 | 34 | | -0.236889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051283 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047688 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.092423 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4360 %
|
||
|
||
Double Excitation Contribution : 5.5640 %
|
||
|
||
||T1||/||T2|| : 4.1198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.227293 |
|
||
| 7 1 | 2 3 | 34 | | 0.917081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.063098 |
|
||
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.094646 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.058550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047176
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.954655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546665 14.875517
|
||
2 0.624578 16.995631
|
||
3 0.954655 25.977495
|
||
|
||
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 -105.452252468838424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2819 %
|
||
|
||
Double Excitation Contribution : 4.7181 %
|
||
|
||
||T1||/||T2|| : 4.4939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.943920 |
|
||
| 7 1 | 1 3 | 33 | | 0.230024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044628 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.044046 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058191 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.046291 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066087 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.080822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195225
|
||
|
||
Printed all double excitations greater than 0.043442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5103 %
|
||
|
||
Double Excitation Contribution : 5.4897 %
|
||
|
||
||T1||/||T2|| : 4.1492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.231402 |
|
||
| 7 1 | 1 3 | 33 | | 0.909916 |
|
||
| 7 1 | 2 3 | 34 | | -0.236892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.051283 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047688 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.092423 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.060921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.194433
|
||
|
||
Printed all double excitations greater than 0.046860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4360 %
|
||
|
||
Double Excitation Contribution : 5.5640 %
|
||
|
||
||T1||/||T2|| : 4.1198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.227288 |
|
||
| 7 1 | 2 3 | 34 | | 0.917083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | -0.063098 |
|
||
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.065093 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.094646 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.058549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.194356
|
||
|
||
Printed all double excitations greater than 0.047176
|
||
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= 0.624578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546578 14.873150
|
||
2 0.624622 16.996829
|
||
|
||
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -105.782285873259170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3849 %
|
||
|
||
Double Excitation Contribution : 4.6151 %
|
||
|
||
||T1||/||T2|| : 4.5462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.944433 |
|
||
| 7 1 | 1 3 | 33 | | 0.230179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044229 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043666 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057333 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045762 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.064870 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.079067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195330
|
||
|
||
Printed all double excitations greater than 0.042966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6526 %
|
||
|
||
Double Excitation Contribution : 5.3474 %
|
||
|
||
||T1||/||T2|| : 4.2072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.231560 |
|
||
| 7 1 | 1 3 | 33 | | 0.910595 |
|
||
| 7 1 | 2 3 | 34 | | -0.237090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | -0.050856 |
|
||
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | -0.047266 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.090019 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.059214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.194579
|
||
|
||
Printed all double excitations greater than 0.046249
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.546578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.546563 14.872739
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -105.860344748302296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4052 %
|
||
|
||
Double Excitation Contribution : 4.5948 %
|
||
|
||
||T1||/||T2|| : 4.5567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.944536 |
|
||
| 7 1 | 1 3 | 33 | | 0.230204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.044145 |
|
||
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.043585 |
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057156 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045655 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.064644 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.078730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195351
|
||
|
||
Printed all double excitations greater than 0.042871
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.922785
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5394860644 14.6801625756
|
||
2 0.5981657392 16.2769177498
|
||
3 0.9193325510 25.0163112624
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -105.867421793643146
|
||
@@ 7 2 -105.808742118917962
|
||
@@ 7 3 -105.487575307073470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1998 % / 0.9597 %
|
||
|
||
||T1||/||T2|| : 9.2330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.912653 |
|
||
| 7 1 | 1 3 | 33 | | 0.365503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028509 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 7.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.376351 |
|
||
| 7 1 | 1 3 | 33 | | 0.854898 |
|
||
| 7 1 | 2 3 | 34 | | -0.319612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.034048 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
|
||
Printed all double excitations greater than 0.024813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3479 % / 1.4748 %
|
||
|
||
||T1||/||T2|| : 7.3393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.322726 |
|
||
| 7 1 | 2 3 | 34 | | 0.910296 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.028932 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.045706 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
|
||
Printed all double excitations greater than 0.027001
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.919333
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539479 14.679967
|
||
2 0.598157 16.276692
|
||
3 0.919326 25.016139
|
||
|
||
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 -105.487581650772043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8405 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1998 % / 0.9597 %
|
||
|
||
||T1||/||T2|| : 9.2330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.912650 |
|
||
| 7 1 | 1 3 | 33 | | 0.365512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028509 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3202 % / 1.2190 %
|
||
|
||
||T1||/||T2|| : 7.9980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.376345 |
|
||
| 7 1 | 1 3 | 33 | | 0.854905 |
|
||
| 7 1 | 2 3 | 34 | | -0.319602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026338 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.034048 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
|
||
Printed all double excitations greater than 0.024813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1774 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3479 % / 1.4747 %
|
||
|
||
||T1||/||T2|| : 7.3393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | 0.322707 |
|
||
| 7 1 | 2 3 | 34 | | 0.910302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.032822 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.028931 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.045706 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
|
||
Printed all double excitations greater than 0.027001
|
||
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= 0.598157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539315 14.675511
|
||
2 0.598183 16.277388
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -105.808724838917229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1950 % / 0.9388 %
|
||
|
||
||T1||/||T2|| : 9.3381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.912432 |
|
||
| 7 1 | 1 3 | 33 | | 0.366366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.027950 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.039697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198863
|
||
|
||
|
||
Printed all double excitations greater than 0.021296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3127 % / 1.1889 %
|
||
|
||
||T1||/||T2|| : 8.0990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.376144 |
|
||
| 7 1 | 1 3 | 33 | | 0.855228 |
|
||
| 7 1 | 2 3 | 34 | | -0.319552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | (-) 16113 | -0.026010 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.033164 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.029007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.198493
|
||
|
||
|
||
Printed all double excitations greater than 0.024508
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.539290 14.674834
|
||
|
||
Converged root to diff. 0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -105.867617604851631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1943 % / 0.9359 %
|
||
|
||
||T1||/||T2|| : 9.3531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.912448 |
|
||
| 7 1 | 1 3 | 33 | | 0.366388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.027882 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.039589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
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= 0.998070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9488875495 25.8205436812
|
||
2 0.9920433957 26.9948739943
|
||
3 0.9951111045 27.0783505951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.458020308602073
|
||
@@ 8 2 -105.414864462355155
|
||
@@ 8 3 -105.411796753629488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9610 %
|
||
|
||
Double Excitation Contribution : 5.0390 %
|
||
|
||
||T1||/||T2|| : 4.3411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.970140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050478 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050478 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194896
|
||
|
||
Printed all double excitations greater than 0.044896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4954 %
|
||
|
||
Double Excitation Contribution : 5.5046 %
|
||
|
||
||T1||/||T2|| : 4.1433
|
||
|
||
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 | 41 | | 0.652962 |
|
||
| 6 3 | 2 1 | 42 | | -0.206675 |
|
||
| 7 2 | 1 1 | 25 | | 0.652962 |
|
||
| 7 2 | 2 1 | 26 | | -0.206675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049380 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049380 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050055 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194417
|
||
|
||
Printed all double excitations greater than 0.046924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5169 %
|
||
|
||
Double Excitation Contribution : 4.4831 %
|
||
|
||
||T1||/||T2|| : 4.6159
|
||
|
||
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 | 41 | | -0.654524 |
|
||
| 6 3 | 2 1 | 42 | | 0.217281 |
|
||
| 7 2 | 1 1 | 25 | | 0.654524 |
|
||
| 7 2 | 2 1 | 26 | | -0.217281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.049461 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.043640 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.049461 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.043640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
Printed all double excitations greater than 0.042347
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.948888 25.820545
|
||
2 0.992041 26.994805
|
||
3 0.995108 27.078256
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -105.411800216508269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9610 %
|
||
|
||
Double Excitation Contribution : 5.0390 %
|
||
|
||
||T1||/||T2|| : 4.3411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.970141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050477 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050477 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194896
|
||
|
||
Printed all double excitations greater than 0.044895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4954 %
|
||
|
||
Double Excitation Contribution : 5.5046 %
|
||
|
||
||T1||/||T2|| : 4.1433
|
||
|
||
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 | 41 | | 0.652962 |
|
||
| 6 3 | 2 1 | 42 | | -0.206675 |
|
||
| 7 2 | 1 1 | 25 | | 0.652962 |
|
||
| 7 2 | 2 1 | 26 | | -0.206675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049380 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049380 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050055 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194417
|
||
|
||
Printed all double excitations greater than 0.046924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5169 %
|
||
|
||
Double Excitation Contribution : 4.4831 %
|
||
|
||
||T1||/||T2|| : 4.6159
|
||
|
||
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 | 41 | | -0.654524 |
|
||
| 6 3 | 2 1 | 42 | | 0.217281 |
|
||
| 7 2 | 1 1 | 25 | | 0.654524 |
|
||
| 7 2 | 2 1 | 26 | | -0.217281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.049461 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.043640 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.049461 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.043640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
Printed all double excitations greater than 0.042347
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.992041
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.948888 25.820547
|
||
2 0.992045 26.994921
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -105.414862717265876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9611 %
|
||
|
||
Double Excitation Contribution : 5.0389 %
|
||
|
||
||T1||/||T2|| : 4.3411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.970143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045728 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045728 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051406 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050477 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050477 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194896
|
||
|
||
Printed all double excitations greater than 0.044895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4979 %
|
||
|
||
Double Excitation Contribution : 5.5021 %
|
||
|
||
||T1||/||T2|| : 4.1442
|
||
|
||
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 | 41 | | 0.652975 |
|
||
| 6 3 | 2 1 | 42 | | -0.206667 |
|
||
| 7 2 | 1 1 | 25 | | 0.652975 |
|
||
| 7 2 | 2 1 | 26 | | -0.206667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049364 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049364 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050032 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194420
|
||
|
||
Printed all double excitations greater than 0.046913
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.948888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.948899 25.820850
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -105.458009041531724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.8209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9801 %
|
||
|
||
Double Excitation Contribution : 5.0199 %
|
||
|
||
||T1||/||T2|| : 4.3498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.970243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.045687 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.045687 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051316 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.050166 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.050166 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194915
|
||
|
||
Printed all double excitations greater than 0.044810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.995993
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9307935232 25.3281801803
|
||
2 0.9843607344 26.7858181441
|
||
3 0.9922456019 27.0003763040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -105.476114334875078
|
||
@@ 8 2 -105.422547123722936
|
||
@@ 8 3 -105.414662256188350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 1.0466 %
|
||
|
||
||T1||/||T2|| : 8.9724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.932120 |
|
||
| 6 3 | 1 1 | 41 | | -0.207390 |
|
||
| 7 2 | 1 1 | 25 | | -0.207390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3647 % / 1.1239 %
|
||
|
||
||T1||/||T2|| : 8.1350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.326461 |
|
||
| 6 3 | 1 1 | 41 | | 0.619207 |
|
||
| 6 3 | 2 1 | 42 | | -0.229288 |
|
||
| 7 2 | 1 1 | 25 | | 0.619207 |
|
||
| 7 2 | 2 1 | 26 | | -0.229288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005051 |
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007642 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005572 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005572 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010014 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006469 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007059 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007642 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.007004 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008726 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007801 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005620 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007118 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007430 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015296 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010468 |
|
||
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005710 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005323 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007815 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007867 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014418 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011037 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006430 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005680 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006387 |
|
||
| 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 |
|
||
| 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005367 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005620 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007118 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008726 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007801 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007815 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007430 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007867 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015296 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010468 |
|
||
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005710 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005323 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006430 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005680 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014418 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011037 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006387 |
|
||
| 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 |
|
||
| 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005367 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005062 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005175 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013696 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009936 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006597 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018779 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023257 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007679 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010422 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010141 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013075 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007935 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009141 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005621 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008043 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020345 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009908 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014015 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004978 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007519 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015564 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011513 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006954 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004907 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005062 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005175 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015564 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011513 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006954 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004907 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018779 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023257 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007679 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010422 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010141 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013075 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007935 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009141 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005621 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008043 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020345 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009908 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014015 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004978 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010014 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013696 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006469 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009936 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007059 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006597 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007519 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011654 |
|
||
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006235 |
|
||
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006843 |
|
||
| 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.004880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4416 % / 1.4677 %
|
||
|
||
||T1||/||T2|| : 7.1677
|
||
|
||
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 | 41 | | -0.661995 |
|
||
| 6 3 | 2 1 | 42 | | 0.223716 |
|
||
| 7 2 | 1 1 | 25 | | 0.661995 |
|
||
| 7 2 | 2 1 | 26 | | -0.223716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027813 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027635
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.992246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.930789 25.328054
|
||
2 0.984352 26.785571
|
||
3 0.992236 27.000116
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -105.414671840466497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 1.0466 %
|
||
|
||
||T1||/||T2|| : 8.9724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.932109 |
|
||
| 6 3 | 1 1 | 41 | | -0.207410 |
|
||
| 7 2 | 1 1 | 25 | | -0.207410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3647 % / 1.1239 %
|
||
|
||
||T1||/||T2|| : 8.1349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.326491 |
|
||
| 6 3 | 1 1 | 41 | | 0.619201 |
|
||
| 6 3 | 2 1 | 42 | | -0.229285 |
|
||
| 7 2 | 1 1 | 25 | | 0.619201 |
|
||
| 7 2 | 2 1 | 26 | | -0.229285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005051 |
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007642 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005572 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005572 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010014 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006469 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007059 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007642 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.007005 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008726 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007801 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005620 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007117 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007430 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015296 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010468 |
|
||
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005710 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005323 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007816 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007868 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014418 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011037 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006430 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005680 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006387 |
|
||
| 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 |
|
||
| 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005368 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005620 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007117 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008726 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007801 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007816 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007430 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007868 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015296 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010468 |
|
||
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005710 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005323 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006430 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005680 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014418 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011037 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006387 |
|
||
| 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 |
|
||
| 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005368 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005062 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005175 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013696 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009936 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006597 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018779 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023257 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007679 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010422 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010141 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013075 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007935 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009141 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005621 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008043 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020345 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009908 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014015 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004978 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007518 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015564 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011513 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006954 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004907 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005062 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005175 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015564 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011513 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006954 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004907 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018779 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023257 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007679 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010422 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010141 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013075 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007935 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009141 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005621 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008043 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020345 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009908 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014015 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004978 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010014 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013696 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006469 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009936 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007059 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006597 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007518 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011655 |
|
||
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006236 |
|
||
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006843 |
|
||
| 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.004880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.0001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4416 % / 1.4677 %
|
||
|
||
||T1||/||T2|| : 7.1677
|
||
|
||
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 | 41 | | -0.661995 |
|
||
| 6 3 | 2 1 | 42 | | 0.223716 |
|
||
| 7 2 | 1 1 | 25 | | 0.661995 |
|
||
| 7 2 | 2 1 | 26 | | -0.223716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027813 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198082
|
||
|
||
|
||
Printed all double excitations greater than 0.027635
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.984352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.930780 25.327802
|
||
2 0.984359 26.785774
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -105.422548760864160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1803 % / 1.0466 %
|
||
|
||
||T1||/||T2|| : 8.9725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.932108 |
|
||
| 6 3 | 1 1 | 41 | | -0.207413 |
|
||
| 7 2 | 1 1 | 25 | | -0.207413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022193 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022193 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.031032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3642 % / 1.1231 %
|
||
|
||
||T1||/||T2|| : 8.1386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.326487 |
|
||
| 6 3 | 1 1 | 41 | | 0.619211 |
|
||
| 6 3 | 2 1 | 42 | | -0.229276 |
|
||
| 7 2 | 1 1 | 25 | | 0.619211 |
|
||
| 7 2 | 2 1 | 26 | | -0.229276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 27 8 1 3 | 27 24 | (-) 3937 | 0.005050 |
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.007641 |
|
||
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | 0.005570 |
|
||
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.005570 |
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.010006 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006466 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007056 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.007641 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | (-) 10027 | -0.006997 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.008724 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007800 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005618 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007116 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.005977 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.007427 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.015295 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005110 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.010465 |
|
||
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | 0.005709 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005321 |
|
||
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | 0.007813 |
|
||
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.007865 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.014404 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011031 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005219 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006428 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.005679 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.006384 |
|
||
| 6 7 1 5 | 14 3 1 2 | 14 99 | (-) 23086 | 0.005388 |
|
||
| 5 7 2 5 | 13 2 1 2 | 61 98 | (-) 23019 | -0.005363 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005618 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007116 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.008724 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007800 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.005977 |
|
||
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | 0.007813 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.007427 |
|
||
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.007865 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.015295 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | -0.005110 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.010465 |
|
||
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.005709 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005321 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006428 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.005679 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.014404 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011031 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.005219 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | -0.006384 |
|
||
| 7 6 1 5 | 14 3 1 2 | 14 99 | (-) 35854 | 0.005388 |
|
||
| 5 6 3 5 | 5 2 1 2 | 61 98 | (-) 35787 | -0.005363 |
|
||
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005059 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.005174 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.013684 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.009933 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.006595 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.018760 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.023238 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007671 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010413 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.010135 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.013069 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007932 |
|
||
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.009139 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.005620 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.008042 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.020331 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.009902 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.014010 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.004977 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.007518 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015552 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.011509 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006952 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004906 |
|
||
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005059 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.005174 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015552 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.011509 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006952 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004906 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.018760 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.023238 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007671 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010413 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.010135 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.013069 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007932 |
|
||
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.009139 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.005620 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.008042 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.020331 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.009902 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014010 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.004977 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010006 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013684 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006466 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.009933 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007056 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.006595 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.007518 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.011651 |
|
||
| 8 5 1 5 | 3 11 3 2 | 19 150 | (-) 48183 | -0.006235 |
|
||
| 7 5 2 5 | 4 12 1 2 | 28 151 | (-) 48264 | -0.006839 |
|
||
| 7 5 2 5 | 5 12 1 2 | 29 151 | (-) 48265 | 0.005090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.004878
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.930780
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.930790 25.328089
|
||
|
||
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -105.476117691351348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1796 % / 1.0413 %
|
||
|
||
||T1||/||T2|| : 8.9947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.932115 |
|
||
| 6 3 | 1 1 | 41 | | -0.207448 |
|
||
| 7 2 | 1 1 | 25 | | -0.207448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.022164 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.022164 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.030926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198775
|
||
|
||
|
||
Printed all double excitations greater than 0.022099
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -105.9626990870
|
||
Total MP2 energy: -106.3855256143
|
||
Total CC2 energy: -106.3867122619
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5880364 | 16.00128 | 129059.068 | 96.91 |
|
||
| ^1Ag | 2 | 0.6103609 | 16.60876 | 133958.724 | 96.13 |
|
||
| ^1Ag | 3 | 0.7113137 | 19.35583 | 156115.307 | 95.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5232483 | 14.23831 | 114839.734 | 99.38 |
|
||
| ^3Ag | 2 | 0.5941543 | 16.16776 | 130401.800 | 98.64 |
|
||
| ^3Ag | 3 | 0.6988326 | 19.01620 | 153376.018 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5879615 | 15.99925 | 129042.624 | 95.92 |
|
||
| ^1B3u | 2 | 0.6136376 | 16.69793 | 134677.889 | 96.86 |
|
||
| ^1B3u | 3 | 0.9566486 | 26.03173 | 209960.088 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5423400 | 14.75782 | 119029.871 | 99.29 |
|
||
| ^3B3u | 2 | 0.5911568 | 16.08620 | 129743.928 | 98.75 |
|
||
| ^3B3u | 3 | 0.8905533 | 24.23319 | 195453.847 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5879615 | 15.99925 | 129042.624 | 95.92 |
|
||
| ^1B2u | 2 | 0.6136376 | 16.69793 | 134677.889 | 96.86 |
|
||
| ^1B2u | 3 | 0.9566486 | 26.03173 | 209960.088 | 96.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5423400 | 14.75782 | 119029.871 | 99.29 |
|
||
| ^3B2u | 2 | 0.5911568 | 16.08620 | 129743.928 | 98.75 |
|
||
| ^3B2u | 3 | 0.8905533 | 24.23319 | 195453.847 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9684781 | 26.35363 | 212556.381 | 96.38 |
|
||
| ^1B1g | 2 | 0.9742646 | 26.51109 | 213826.363 | 96.36 |
|
||
| ^1B1g | 3 | 0.9894767 | 26.92503 | 217165.039 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9568234 | 26.03649 | 209998.464 | 98.85 |
|
||
| ^3B1g | 2 | 0.9752212 | 26.53712 | 214036.307 | 98.65 |
|
||
| ^3B1g | 3 | 0.9830538 | 26.75025 | 215755.364 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5573801 | 15.16708 | 122330.789 | 96.70 |
|
||
| ^1B1u | 2 | 0.6059209 | 16.48795 | 132984.268 | 95.64 |
|
||
| ^1B1u | 3 | 0.6797673 | 18.49741 | 149191.674 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5138084 | 13.98144 | 112767.898 | 99.41 |
|
||
| ^3B1u | 2 | 0.6013144 | 16.36260 | 131973.266 | 98.70 |
|
||
| ^3B1u | 3 | 0.6699339 | 18.22983 | 147033.496 | 98.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5481269 | 14.91529 | 120299.938 | 96.90 |
|
||
| ^1B2g | 2 | 0.6250869 | 17.00948 | 137190.726 | 96.16 |
|
||
| ^1B2g | 3 | 0.9572079 | 26.04695 | 210082.846 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5407829 | 14.71545 | 118688.120 | 99.22 |
|
||
| ^3B2g | 2 | 0.5990413 | 16.30074 | 131474.378 | 98.88 |
|
||
| ^3B2g | 3 | 0.9223559 | 25.09858 | 202433.711 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5481269 | 14.91529 | 120299.938 | 96.90 |
|
||
| ^1B3g | 2 | 0.6250869 | 17.00948 | 137190.726 | 96.16 |
|
||
| ^1B3g | 3 | 0.9572079 | 26.04695 | 210082.846 | 96.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5407829 | 14.71545 | 118688.120 | 99.22 |
|
||
| ^3B3g | 2 | 0.5990413 | 16.30074 | 131474.378 | 98.88 |
|
||
| ^3B3g | 3 | 0.9223559 | 25.09858 | 202433.711 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9548284 | 25.98220 | 209560.612 | 97.32 |
|
||
| ^1Au | 2 | 0.9961945 | 27.10783 | 218639.411 | 96.56 |
|
||
| ^1Au | 3 | 0.9967046 | 27.12171 | 218751.381 | 96.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9352631 | 25.44980 | 205266.532 | 99.29 |
|
||
| ^3Au | 2 | 0.9868152 | 26.85261 | 216580.911 | 98.93 |
|
||
| ^3Au | 3 | 0.9973794 | 27.14007 | 218899.468 | 98.77 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -105.7986758757
|
||
2 ^1Ag -105.7763513984
|
||
3 ^1Ag -105.6753985783
|
||
1 ^3Ag -105.8634639287
|
||
2 ^3Ag -105.7925579369
|
||
3 ^3Ag -105.6878796969
|
||
1 ^1B3u -105.7987507976
|
||
2 ^1B3u -105.7730746445
|
||
3 ^1B3u -105.4300637024
|
||
1 ^3B3u -105.8443722592
|
||
2 ^3B3u -105.7955554258
|
||
3 ^3B3u -105.4961590003
|
||
1 ^1B2u -105.7987507977
|
||
2 ^1B2u -105.7730746444
|
||
3 ^1B2u -105.4300637023
|
||
1 ^3B2u -105.8443722592
|
||
2 ^3B2u -105.7955554257
|
||
3 ^3B2u -105.4961590003
|
||
1 ^1B1g -105.4182341207
|
||
2 ^1B1g -105.4124476558
|
||
3 ^1B1g -105.3972355312
|
||
1 ^3B1g -105.4298888489
|
||
2 ^3B1g -105.4114910798
|
||
3 ^3B1g -105.4036584824
|
||
1 ^1B1u -105.8293321711
|
||
2 ^1B1u -105.7807913471
|
||
3 ^1B1u -105.7069449732
|
||
1 ^3B1u -105.8729039070
|
||
2 ^3B1u -105.7853978140
|
||
3 ^3B1u -105.7167783523
|
||
1 ^1B2g -105.8385854104
|
||
2 ^1B2g -105.7616253161
|
||
3 ^1B2g -105.4295043738
|
||
1 ^3B2g -105.8459293923
|
||
2 ^3B2g -105.7876709141
|
||
3 ^3B2g -105.4643563977
|
||
1 ^1B3g -105.8385854104
|
||
2 ^1B3g -105.7616253161
|
||
3 ^1B3g -105.4295043738
|
||
1 ^3B3g -105.8459293922
|
||
2 ^3B3g -105.7876709141
|
||
3 ^3B3g -105.4643563976
|
||
1 ^1Au -105.4318838510
|
||
2 ^1Au -105.3905177975
|
||
3 ^1Au -105.3900076253
|
||
1 ^3Au -105.4514491164
|
||
2 ^3Au -105.3998970141
|
||
3 ^3Au -105.3893328917
|
||
|
||
|
||
Total SCF energy: -105.9626990870
|
||
Total RSTAR energy: -106.3867122619
|
||
Total CCSD energy: -106.3972516058
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5897703 | 16.04847 | 129439.622 | 96.42 |
|
||
| ^1Ag | 2 | 0.6135102 | 16.69446 | 134649.921 | 95.78 |
|
||
| ^1Ag | 3 | 0.7156461 | 19.47372 | 157066.167 | 95.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5229263 | 14.22955 | 114769.054 | 99.30 |
|
||
| ^3Ag | 2 | 0.5976870 | 16.26389 | 131177.141 | 98.62 |
|
||
| ^3Ag | 3 | 0.7017986 | 19.09691 | 154026.990 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5889059 | 16.02495 | 129249.911 | 95.53 |
|
||
| ^1B3u | 2 | 0.6142297 | 16.71404 | 134807.840 | 96.27 |
|
||
| ^1B3u | 3 | 0.9549525 | 25.98558 | 209587.850 | 95.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5411232 | 14.72471 | 118762.823 | 99.16 |
|
||
| ^3B3u | 2 | 0.5924017 | 16.12007 | 130017.139 | 98.68 |
|
||
| ^3B3u | 3 | 0.8893701 | 24.20099 | 195194.162 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5889059 | 16.02495 | 129249.911 | 95.53 |
|
||
| ^1B2u | 2 | 0.6142297 | 16.71404 | 134807.840 | 96.27 |
|
||
| ^1B2u | 3 | 0.9549525 | 25.98558 | 209587.850 | 95.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5411232 | 14.72471 | 118762.823 | 99.16 |
|
||
| ^3B2u | 2 | 0.5924017 | 16.12007 | 130017.139 | 98.68 |
|
||
| ^3B2u | 3 | 0.8893701 | 24.20099 | 195194.162 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9689828 | 26.36736 | 212667.132 | 95.97 |
|
||
| ^1B1g | 2 | 0.9745116 | 26.51781 | 213880.568 | 95.86 |
|
||
| ^1B1g | 3 | 0.9844755 | 26.78894 | 216067.385 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9558759 | 26.01071 | 209790.506 | 98.77 |
|
||
| ^3B1g | 2 | 0.9755224 | 26.54531 | 214102.409 | 98.59 |
|
||
| ^3B1g | 3 | 0.9792294 | 26.64619 | 214916.020 | 98.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5568423 | 15.15245 | 122212.747 | 95.88 |
|
||
| ^1B1u | 2 | 0.6097704 | 16.59270 | 133829.125 | 95.39 |
|
||
| ^1B1u | 3 | 0.6820703 | 18.56008 | 149697.122 | 96.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5133175 | 13.96808 | 112660.162 | 99.32 |
|
||
| ^3B1u | 2 | 0.6041716 | 16.44035 | 132600.339 | 98.70 |
|
||
| ^3B1u | 3 | 0.6723608 | 18.29587 | 147566.142 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5471412 | 14.88847 | 120083.619 | 96.22 |
|
||
| ^1B2g | 2 | 0.6271193 | 17.06478 | 137636.775 | 95.79 |
|
||
| ^1B2g | 3 | 0.9579652 | 26.06756 | 210249.052 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5392552 | 14.67388 | 118352.840 | 99.08 |
|
||
| ^3B2g | 2 | 0.5999881 | 16.32651 | 131682.166 | 98.82 |
|
||
| ^3B2g | 3 | 0.9227850 | 25.11026 | 202527.901 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5471412 | 14.88847 | 120083.619 | 96.22 |
|
||
| ^1B3g | 2 | 0.6271193 | 17.06478 | 137636.775 | 95.79 |
|
||
| ^1B3g | 3 | 0.9579652 | 26.06756 | 210249.052 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5392552 | 14.67388 | 118352.840 | 99.08 |
|
||
| ^3B3g | 2 | 0.5999881 | 16.32651 | 131682.166 | 98.82 |
|
||
| ^3B3g | 3 | 0.9227850 | 25.11026 | 202527.901 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9500076 | 25.85102 | 208502.570 | 96.10 |
|
||
| ^1Au | 2 | 0.9955023 | 27.08900 | 218487.509 | 95.84 |
|
||
| ^1Au | 3 | 0.9980703 | 27.15887 | 219051.103 | 96.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9312280 | 25.34000 | 204380.923 | 99.05 |
|
||
| ^3Au | 2 | 0.9865757 | 26.84609 | 216528.346 | 98.88 |
|
||
| ^3Au | 3 | 0.9959931 | 27.10235 | 218595.212 | 98.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -105.8074812858
|
||
2 ^1Ag -105.7837414199
|
||
3 ^1Ag -105.6816054856
|
||
1 ^3Ag -105.8743253144
|
||
2 ^3Ag -105.7995645686
|
||
3 ^3Ag -105.6954529956
|
||
1 ^1B3u -105.8083456758
|
||
2 ^1B3u -105.7830218853
|
||
3 ^1B3u -105.4422990863
|
||
1 ^3B3u -105.8561283625
|
||
2 ^3B3u -105.8048499287
|
||
3 ^3B3u -105.5078815542
|
||
1 ^1B2u -105.8083456758
|
||
2 ^1B2u -105.7830218853
|
||
3 ^1B2u -105.4422990863
|
||
1 ^3B2u -105.8561283625
|
||
2 ^3B2u -105.8048499286
|
||
3 ^3B2u -105.5078815542
|
||
1 ^1B1g -105.4282688455
|
||
2 ^1B1g -105.4227400271
|
||
3 ^1B1g -105.4127761548
|
||
1 ^3B1g -105.4413757185
|
||
2 ^3B1g -105.4217292440
|
||
3 ^3B1g -105.4180221571
|
||
1 ^1B1u -105.8404093515
|
||
2 ^1B1u -105.7874812387
|
||
3 ^1B1u -105.7151813233
|
||
1 ^3B1u -105.8839341313
|
||
2 ^3B1u -105.7930800033
|
||
3 ^3B1u -105.7248907833
|
||
1 ^1B2g -105.8501103726
|
||
2 ^1B2g -105.7701323119
|
||
3 ^1B2g -105.4392864276
|
||
1 ^3B2g -105.8579963842
|
||
2 ^3B2g -105.7972635036
|
||
3 ^3B2g -105.4744665805
|
||
1 ^1B3g -105.8501103726
|
||
2 ^1B3g -105.7701323119
|
||
3 ^1B3g -105.4392864276
|
||
1 ^3B3g -105.8579963842
|
||
2 ^3B3g -105.7972635036
|
||
3 ^3B3g -105.4744665805
|
||
1 ^1Au -105.4472439875
|
||
2 ^1Au -105.4017492575
|
||
3 ^1Au -105.3991813358
|
||
1 ^3Au -105.4660235922
|
||
2 ^3Au -105.4106758626
|
||
3 ^3Au -105.4012585244
|
||
|
||
|
||
Total SCF energy: -105.9626990870
|
||
Total RSTAR energy: -106.3972516058
|
||
Total CC3 energy: -106.4069078581
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5885220 | 16.01450 | 129165.639 | 95.60 |
|
||
| ^1Ag | 2 | 0.6096901 | 16.59051 | 133811.509 | 94.59 |
|
||
| ^1Ag | 3 | 0.7121108 | 19.37752 | 156290.246 | 94.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5229367 | 14.22983 | 114771.338 | 99.15 |
|
||
| ^3Ag | 2 | 0.5953643 | 16.20069 | 130667.361 | 98.21 |
|
||
| ^3Ag | 3 | 0.6991322 | 19.02436 | 153441.788 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5863029 | 15.95411 | 128678.618 | 94.32 |
|
||
| ^1B3u | 2 | 0.6131578 | 16.68487 | 134572.586 | 95.39 |
|
||
| ^1B3u | 3 | 0.9527693 | 25.92617 | 209108.689 | 94.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5413277 | 14.73028 | 118807.696 | 98.98 |
|
||
| ^3B3u | 2 | 0.5902529 | 16.06160 | 129545.538 | 98.31 |
|
||
| ^3B3u | 3 | 0.8880588 | 24.16531 | 194906.374 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5863029 | 15.95411 | 128678.618 | 94.32 |
|
||
| ^1B2u | 2 | 0.6131578 | 16.68487 | 134572.586 | 95.39 |
|
||
| ^1B2u | 3 | 0.9527693 | 25.92617 | 209108.689 | 94.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5413277 | 14.73028 | 118807.696 | 98.98 |
|
||
| ^3B2u | 2 | 0.5902529 | 16.06160 | 129545.538 | 98.31 |
|
||
| ^3B2u | 3 | 0.8880588 | 24.16531 | 194906.374 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9652964 | 26.26705 | 211858.077 | 94.65 |
|
||
| ^1B1g | 2 | 0.9706312 | 26.41222 | 213028.913 | 94.42 |
|
||
| ^1B1g | 3 | 0.9811215 | 26.69767 | 215331.269 | 93.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9532696 | 25.93979 | 209218.502 | 98.31 |
|
||
| ^3B1g | 2 | 0.9716557 | 26.44010 | 213253.776 | 98.04 |
|
||
| ^3B1g | 3 | 0.9765525 | 26.57335 | 214328.502 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5553346 | 15.11142 | 121881.865 | 94.99 |
|
||
| ^1B1u | 2 | 0.6068683 | 16.51373 | 133192.203 | 94.10 |
|
||
| ^1B1u | 3 | 0.6805201 | 18.51789 | 149356.894 | 94.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.5134766 | 13.97241 | 112695.090 | 99.18 |
|
||
| ^3B1u | 2 | 0.6023007 | 16.38944 | 132189.731 | 98.30 |
|
||
| ^3B1u | 3 | 0.6709950 | 18.25870 | 147266.380 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5465631 | 14.87274 | 119956.736 | 95.41 |
|
||
| ^1B2g | 2 | 0.6246220 | 16.99683 | 137088.679 | 94.65 |
|
||
| ^1B2g | 3 | 0.9546554 | 25.97749 | 209522.638 | 94.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5392903 | 14.67483 | 118360.528 | 98.87 |
|
||
| ^3B2g | 2 | 0.5981830 | 16.27739 | 131285.996 | 98.50 |
|
||
| ^3B2g | 3 | 0.9193262 | 25.01614 | 201768.779 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5465631 | 14.87274 | 119956.736 | 95.41 |
|
||
| ^1B3g | 2 | 0.6246220 | 16.99683 | 137088.679 | 94.65 |
|
||
| ^1B3g | 3 | 0.9546554 | 25.97749 | 209522.638 | 94.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5392903 | 14.67483 | 118360.528 | 98.87 |
|
||
| ^3B3g | 2 | 0.5981830 | 16.27739 | 131285.996 | 98.50 |
|
||
| ^3B3g | 3 | 0.9193262 | 25.01614 | 201768.779 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9488988 | 25.82085 | 208259.216 | 94.98 |
|
||
| ^1Au | 2 | 0.9920451 | 26.99492 | 217728.740 | 94.50 |
|
||
| ^1Au | 3 | 0.9951076 | 27.07826 | 218400.881 | 95.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9307902 | 25.32809 | 204284.827 | 98.78 |
|
||
| ^3Au | 2 | 0.9843591 | 26.78577 | 216041.848 | 98.51 |
|
||
| ^3Au | 3 | 0.9922360 | 27.00012 | 217770.632 | 98.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -105.8183858985
|
||
2 ^1Ag -105.7972177567
|
||
3 ^1Ag -105.6947970932
|
||
1 ^3Ag -105.8839711612
|
||
2 ^3Ag -105.8115435485
|
||
3 ^3Ag -105.7077756217
|
||
1 ^1B3u -105.8206049300
|
||
2 ^1B3u -105.7937500354
|
||
3 ^1B3u -105.4541385588
|
||
1 ^3B3u -105.8655801617
|
||
2 ^3B3u -105.8166549525
|
||
3 ^3B3u -105.5188490652
|
||
1 ^1B2u -105.8206049300
|
||
2 ^1B2u -105.7937500354
|
||
3 ^1B2u -105.4541385588
|
||
1 ^3B2u -105.8655801617
|
||
2 ^3B2u -105.8166549525
|
||
3 ^3B2u -105.5188490652
|
||
1 ^1B1g -105.4416114241
|
||
2 ^1B1g -105.4362767036
|
||
3 ^1B1g -105.4257863982
|
||
1 ^3B1g -105.4536382128
|
||
2 ^3B1g -105.4352521522
|
||
3 ^3B1g -105.4303553419
|
||
1 ^1B1u -105.8515732149
|
||
2 ^1B1u -105.8000395235
|
||
3 ^1B1u -105.7263877719
|
||
1 ^3B1u -105.8934312404
|
||
2 ^3B1u -105.8046071194
|
||
3 ^3B1u -105.7359128553
|
||
1 ^1B2g -105.8603447483
|
||
2 ^1B2g -105.7822858733
|
||
3 ^1B2g -105.4522524688
|
||
1 ^3B2g -105.8676176048
|
||
2 ^3B2g -105.8087248389
|
||
3 ^3B2g -105.4875816508
|
||
1 ^1B3g -105.8603447483
|
||
2 ^1B3g -105.7822858733
|
||
3 ^1B3g -105.4522524688
|
||
1 ^3B3g -105.8676176049
|
||
2 ^3B3g -105.8087248389
|
||
3 ^3B3g -105.4875816508
|
||
1 ^1Au -105.4580090415
|
||
2 ^1Au -105.4148627173
|
||
3 ^1Au -105.4118002165
|
||
1 ^3Au -105.4761176914
|
||
2 ^3Au -105.4225487609
|
||
3 ^3Au -105.4146718405
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 60688.552 15222.175
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 00:18:40 2020
|
||
Host name : nazare053.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 16 hours 51 minutes 32 seconds
|
||
Total wall time used in DALTON: 4 hours 13 minutes 43 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 00:18:40 2020
|
||
Host name : nazare053.cluster
|