16404 lines
669 KiB
Plaintext
16404 lines
669 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
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The code (in whole or part) is provided under a licence and
|
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is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 20:17:46 2020
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Host name : nazare049.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/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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||
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
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Content of the .dal input file
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||
----------------------------------
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**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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||
F 0.0000000 0.0000000000 0.000
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||
F 0.00000000 0.0000000000 3.400
|
||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
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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****************************************************************************
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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: 9.00000
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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 = 9 :
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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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Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 1.70000000 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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* 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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||
|
||
* 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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||
-----+----------------------------------------
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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
|
||
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
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||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 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
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 30.750147 0.000000 1.000000 0.000000
|
||
IC 30.750147 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 16435.01 MHz ( 0.548213 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 23.823529411765 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F s 9 + 10
|
||
6 F pz 15 - 16
|
||
7 F pz 21 - 22
|
||
8 F pz 27 - 28
|
||
9 F pz 33 - 34
|
||
10 F dxx 35 + 36
|
||
11 F dyy 41 + 42
|
||
12 F dzz 45 + 46
|
||
13 F dxx 47 + 48
|
||
14 F dyy 53 + 54
|
||
15 F dzz 57 + 58
|
||
16 F dxx 59 + 60
|
||
17 F dyy 65 + 66
|
||
18 F dzz 69 + 70
|
||
19 F fxxz 75 - 76
|
||
20 F fyyz 85 - 86
|
||
21 F fzzz 89 - 90
|
||
22 F fxxz 95 - 96
|
||
23 F fyyz 105 - 106
|
||
24 F fzzz 109 - 110
|
||
25 F g500 111 + 112
|
||
26 F g500 117 + 118
|
||
27 F g500 121 + 122
|
||
28 F g500 131 + 132
|
||
29 F g500 135 + 136
|
||
30 F g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 F px 11 + 12
|
||
32 F px 17 + 18
|
||
33 F px 23 + 24
|
||
34 F px 29 + 30
|
||
35 F dxz 39 - 40
|
||
36 F dxz 51 - 52
|
||
37 F dxz 63 - 64
|
||
38 F fxxx 71 + 72
|
||
39 F fxyy 77 + 78
|
||
40 F fxzz 81 + 82
|
||
41 F fxxx 91 + 92
|
||
42 F fxyy 97 + 98
|
||
43 F fxzz 101 + 102
|
||
44 F g500 115 - 116
|
||
45 F g500 125 - 126
|
||
46 F g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 F py 13 + 14
|
||
48 F py 19 + 20
|
||
49 F py 25 + 26
|
||
50 F py 31 + 32
|
||
51 F dyz 43 - 44
|
||
52 F dyz 55 - 56
|
||
53 F dyz 67 - 68
|
||
54 F fxxy 73 + 74
|
||
55 F fyyy 83 + 84
|
||
56 F fyzz 87 + 88
|
||
57 F fxxy 93 + 94
|
||
58 F fyyy 103 + 104
|
||
59 F fyzz 107 + 108
|
||
60 F g500 119 - 120
|
||
61 F g500 133 - 134
|
||
62 F g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 F dxy 37 + 38
|
||
64 F dxy 49 + 50
|
||
65 F dxy 61 + 62
|
||
66 F fxyz 79 - 80
|
||
67 F fxyz 99 - 100
|
||
68 F g500 113 + 114
|
||
69 F g500 123 + 124
|
||
70 F g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 F s 1 - 2
|
||
72 F s 3 - 4
|
||
73 F s 5 - 6
|
||
74 F s 7 - 8
|
||
75 F s 9 - 10
|
||
76 F pz 15 + 16
|
||
77 F pz 21 + 22
|
||
78 F pz 27 + 28
|
||
79 F pz 33 + 34
|
||
80 F dxx 35 - 36
|
||
81 F dyy 41 - 42
|
||
82 F dzz 45 - 46
|
||
83 F dxx 47 - 48
|
||
84 F dyy 53 - 54
|
||
85 F dzz 57 - 58
|
||
86 F dxx 59 - 60
|
||
87 F dyy 65 - 66
|
||
88 F dzz 69 - 70
|
||
89 F fxxz 75 + 76
|
||
90 F fyyz 85 + 86
|
||
91 F fzzz 89 + 90
|
||
92 F fxxz 95 + 96
|
||
93 F fyyz 105 + 106
|
||
94 F fzzz 109 + 110
|
||
95 F g500 111 - 112
|
||
96 F g500 117 - 118
|
||
97 F g500 121 - 122
|
||
98 F g500 131 - 132
|
||
99 F g500 135 - 136
|
||
100 F g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 F px 11 - 12
|
||
102 F px 17 - 18
|
||
103 F px 23 - 24
|
||
104 F px 29 - 30
|
||
105 F dxz 39 + 40
|
||
106 F dxz 51 + 52
|
||
107 F dxz 63 + 64
|
||
108 F fxxx 71 - 72
|
||
109 F fxyy 77 - 78
|
||
110 F fxzz 81 - 82
|
||
111 F fxxx 91 - 92
|
||
112 F fxyy 97 - 98
|
||
113 F fxzz 101 - 102
|
||
114 F g500 115 + 116
|
||
115 F g500 125 + 126
|
||
116 F g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 F py 13 - 14
|
||
118 F py 19 - 20
|
||
119 F py 25 - 26
|
||
120 F py 31 - 32
|
||
121 F dyz 43 + 44
|
||
122 F dyz 55 + 56
|
||
123 F dyz 67 + 68
|
||
124 F fxxy 73 - 74
|
||
125 F fyyy 83 - 84
|
||
126 F fyzz 87 - 88
|
||
127 F fxxy 93 - 94
|
||
128 F fyyy 103 - 104
|
||
129 F fyzz 107 - 108
|
||
130 F g500 119 + 120
|
||
131 F g500 133 + 134
|
||
132 F g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 F dxy 37 - 38
|
||
134 F dxy 49 - 50
|
||
135 F dxy 61 - 62
|
||
136 F fxyz 79 + 80
|
||
137 F fxyz 99 + 100
|
||
138 F g500 113 - 114
|
||
139 F g500 123 - 124
|
||
140 F 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 1.82 seconds
|
||
Total CPU time used in HERMIT: 2.05 seconds
|
||
Total wall time used in HERMIT: 0.71 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
|
||
-26.383841 -1.653783 -0.795295
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.764479
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.764479
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.382569 -1.520667 -0.634245
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.695521
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.695521
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 2020
|
||
Host name : nazare049.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 18
|
||
@ 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 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 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 0.21 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -198.618396138 1.60D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002189
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.673009306 2.55D-01 -5.46D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002412
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.675764408 4.98D-02 -2.76D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002537
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.675990310 1.49D-02 -2.26D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002343
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.676003580 2.74D-03 -1.33D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002403
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.676003968 8.07D-04 -3.88D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002373
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.676003998 1.08D-04 -3.03D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002381
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.676003998 1.04D-05 -5.51D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002381
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.676003998 1.23D-06 -1.20D-11 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002381
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -198.676003998 2.99D-07 6.54D-13 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -198.676003998410 2.99D-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 : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.45001172 -1.65533358 -0.63258560 0.44765728 0.68174279
|
||
1.51031837 1.53859453 1.99246393 2.13753871 4.16586025
|
||
4.36337517 5.06036491 5.17982139 5.20184567 5.77924962
|
||
10.97041077 11.82155889 11.84544104 11.91693383 14.20132286
|
||
14.87971401 14.91787027 15.05573776
|
||
|
||
2 B3u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211
|
||
4.48431963 5.13052214 5.19604788 11.81273519 11.87877730
|
||
14.30172387 14.80706930 14.96392479 15.14845526 31.16221998
|
||
33.83084768
|
||
|
||
3 B2u -0.76606565 0.53921247 1.36465528 2.07231727 4.19484211
|
||
4.48431963 5.13052214 5.19604788 11.81273519 11.87877730
|
||
14.30172387 14.80706930 14.96392479 15.14845526 31.16221998
|
||
33.83084768
|
||
|
||
4 B1g 1.51031837 4.36337517 5.20184567 11.84544104 11.91693383
|
||
14.87971401 15.05573776 31.21459965
|
||
|
||
5 B1u -26.44989478 -1.56536100 -0.10629216 0.51308029 0.85754111
|
||
1.63914575 2.01393541 2.27596526 2.88241118 4.56887842
|
||
4.93330696 5.10016589 5.29516874 5.49872080 6.73543950
|
||
11.31037008 11.86174444 11.91700734 12.03658395 14.32994048
|
||
14.89252619 14.90252025
|
||
|
||
6 B2g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674
|
||
4.74538630 5.21676149 5.66467525 11.88050226 11.89622655
|
||
14.30530260 14.88054197 15.15884043 15.46478520 31.46146720
|
||
34.01895719
|
||
|
||
7 B3g -0.71536644 0.65108625 1.93437638 2.20861490 4.50502674
|
||
4.74538630 5.21676149 5.66467525 11.88050226 11.89622655
|
||
14.30530260 14.88054197 15.15884043 15.46478520 31.46146720
|
||
34.01895719
|
||
|
||
8 Au 1.63914575 4.56887842 5.29516874 11.86174444 11.91700734
|
||
14.90252025 15.17235409 31.31077086
|
||
|
||
E(LUMO) : -0.10629216 au (symmetry 5)
|
||
- E(HOMO) : -0.63258560 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.52629345 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.836 0.418
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.676003998410
|
||
@ Nuclear repulsion: 23.823529411765
|
||
@ Electronic energy: -222.499533410174
|
||
|
||
@ Final gradient norm: 0.000000298832
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:48 2020
|
||
Host name : nazare049.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0045 0.0009 0.0877 -0.0208 -0.0000 0.0611
|
||
2 F :s 0.0038 0.6767 0.0925 0.0481 -0.0208 -0.0000 0.4706
|
||
3 F :s -0.0001 0.0067 0.0011 -0.8664 0.2087 -0.0000 -0.5213
|
||
4 F :s -0.0013 -0.0021 0.0062 0.0510 -0.0343 0.0000 0.5839
|
||
5 F :s -0.0017 -0.0139 0.0232 3.1394 -0.4654 0.0000 0.7753
|
||
6 F :pz -0.0029 -0.0267 0.6221 -0.0422 -0.3091 0.0000 -0.3389
|
||
7 F :pz 0.0015 0.0035 -0.0128 0.1036 0.6020 -0.0000 -0.0956
|
||
8 F :pz 0.0018 -0.0126 0.0358 -0.4687 -2.8861 0.0000 0.3597
|
||
9 F :pz 0.0007 0.0030 0.0263 0.2874 1.2576 -0.0000 0.1801
|
||
10 F :dxx -0.0006 0.0017 0.0006 -0.0320 0.0069 -0.0033 -0.0157
|
||
11 F :dyy -0.0006 0.0017 0.0006 -0.0320 0.0069 0.0033 -0.0157
|
||
12 F :dzz -0.0001 0.0009 -0.0007 -0.0325 0.0099 0.0000 -0.0245
|
||
13 F :dxx 0.0014 -0.0018 0.0005 -0.0593 0.0130 -0.0294 -0.0236
|
||
14 F :dyy 0.0014 -0.0018 0.0005 -0.0593 0.0130 0.0294 -0.0236
|
||
15 F :dzz -0.0008 0.0014 -0.0021 -0.0597 0.0155 0.0000 -0.0618
|
||
16 F :dxx 0.0001 0.0021 0.0023 -0.5676 0.1149 -0.3671 -0.1453
|
||
17 F :dyy 0.0001 0.0021 0.0023 -0.5676 0.1149 0.3671 -0.1453
|
||
18 F :dzz 0.0001 0.0051 -0.0148 -0.5810 0.1830 -0.0000 -0.6144
|
||
19 F :fxxz -0.0001 -0.0001 0.0002 0.0020 0.0159 -0.0009 -0.0032
|
||
20 F :fyyz -0.0001 -0.0001 0.0002 0.0020 0.0159 0.0009 -0.0032
|
||
21 F :fzzz -0.0001 -0.0001 0.0008 0.0027 0.0126 0.0000 0.0002
|
||
22 F :fxxz -0.0001 0.0016 -0.0039 0.0521 0.2875 0.0065 -0.0276
|
||
23 F :fyyz -0.0001 0.0016 -0.0039 0.0521 0.2875 -0.0065 -0.0276
|
||
24 F :fzzz -0.0001 0.0003 -0.0002 0.0492 0.2979 -0.0000 -0.0417
|
||
25 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 0.0080 -0.0084
|
||
26 F :g500 -0.0003 0.0007 0.0001 -0.0211 0.0053 -0.0000 -0.0168
|
||
27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0112
|
||
28 F :g500 -0.0002 0.0004 0.0001 -0.0105 0.0026 -0.0080 -0.0084
|
||
29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0112
|
||
30 F :g500 0.0000 0.0002 -0.0001 -0.0105 0.0023 0.0000 -0.0024
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.2287 -0.0024 -0.1227 0.0000 0.3936 -0.0899
|
||
2 F :s -1.3181 -0.0230 -0.3988 0.0000 0.8534 -0.2383
|
||
3 F :s 2.2299 0.0394 1.1971 0.0000 -5.3276 1.1962
|
||
4 F :s -2.3582 0.0425 -1.7274 -0.0000 8.5974 -1.8764
|
||
5 F :s -3.5087 -0.0356 -0.8472 -0.0000 2.7923 -0.6274
|
||
6 F :pz -0.0855 0.7187 0.0627 -0.0000 -0.2148 -0.4031
|
||
7 F :pz -0.0927 1.6528 0.4132 0.0000 0.3968 1.1557
|
||
8 F :pz 0.2958 -7.2174 -2.8424 -0.0000 -2.0342 -6.3670
|
||
9 F :pz 0.0650 0.8854 0.3425 0.0000 0.2192 0.7051
|
||
10 F :dxx 0.0753 0.0009 0.0456 -0.0037 -0.1613 0.0109
|
||
11 F :dyy 0.0753 0.0009 0.0456 0.0037 -0.1613 0.0109
|
||
12 F :dzz 0.0749 0.0029 0.0493 -0.0000 -0.1762 0.0928
|
||
13 F :dxx 0.1698 0.0119 0.0923 -0.0049 -0.3937 0.0862
|
||
14 F :dyy 0.1698 0.0119 0.0923 0.0049 -0.3937 0.0862
|
||
15 F :dzz 0.1367 -0.0196 0.0528 -0.0000 -0.4013 0.0885
|
||
16 F :dxx 1.3250 0.1298 0.3711 0.0004 -1.4169 0.4361
|
||
17 F :dyy 1.3250 0.1298 0.3711 -0.0004 -1.4169 0.4361
|
||
18 F :dzz 1.0606 -0.1571 0.4009 0.0000 -1.3455 0.1187
|
||
19 F :fxxz -0.0001 0.0340 0.0584 0.0346 0.0212 0.0636
|
||
20 F :fyyz -0.0001 0.0340 0.0584 -0.0346 0.0212 0.0636
|
||
21 F :fzzz -0.0014 0.0314 0.0129 -0.0000 0.0201 0.0636
|
||
22 F :fxxz -0.0395 0.7645 0.0953 -0.3657 0.2897 0.9562
|
||
23 F :fyyz -0.0395 0.7645 0.0953 0.3657 0.2897 0.9562
|
||
24 F :fzzz -0.0350 0.7782 0.5523 0.0000 0.3164 0.9024
|
||
25 F :g500 0.0243 -0.0018 0.0171 -0.0028 -0.0566 -0.0031
|
||
26 F :g500 0.0486 -0.0037 0.0342 0.0000 -0.1131 -0.0062
|
||
27 F :g500 0.0557 0.0064 0.0366 -0.0014 -0.1238 0.0493
|
||
28 F :g500 0.0243 -0.0018 0.0171 0.0028 -0.0566 -0.0031
|
||
29 F :g500 0.0557 0.0064 0.0366 0.0014 -0.1238 0.0493
|
||
30 F :g500 0.0296 0.0049 0.0122 -0.0000 -0.0647 0.0468
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706
|
||
2 F :px -0.0043 0.4872 0.1878 -1.6305 0.1010 0.0000 -1.2430
|
||
3 F :px -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316
|
||
4 F :px -0.0104 1.1160 0.1733 -0.7012 0.0376 0.0000 -0.6668
|
||
5 F :dxz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488
|
||
6 F :dxz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050
|
||
7 F :dxz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588
|
||
8 F :fxxx 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711
|
||
9 F :fxyy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711
|
||
10 F :fxzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672
|
||
11 F :fxxx -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989
|
||
12 F :fxyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989
|
||
13 F :fxzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263
|
||
14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314
|
||
15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314
|
||
16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.2102 -0.0600 0.0000 5.3370
|
||
2 F :px 0.3968 0.0866 -0.0000 -2.5347
|
||
3 F :px -2.0879 -0.1801 -0.0000 -5.8824
|
||
4 F :px 0.2434 0.0424 -0.0000 -1.0790
|
||
5 F :dxz -0.1404 0.0062 0.0000 0.0019
|
||
6 F :dxz -0.0392 -0.0766 -0.0000 -0.1263
|
||
7 F :dxz 0.4231 0.0174 -0.0000 -0.0093
|
||
8 F :fxxx 0.0229 0.0024 0.0003 0.0465
|
||
9 F :fxyy 0.0229 0.0024 -0.0010 0.0465
|
||
10 F :fxzz 0.0165 -0.0091 0.0000 0.0416
|
||
11 F :fxxx 0.2982 0.0260 -0.0004 0.5709
|
||
12 F :fxyy 0.2982 0.0260 0.0013 0.5709
|
||
13 F :fxzz 0.3847 0.0184 0.0000 0.5806
|
||
14 F :g500 -0.0899 0.1717 -0.1443 0.0184
|
||
15 F :g500 -0.0899 0.1717 0.4330 0.0184
|
||
16 F :g500 -0.0908 -0.2099 0.0000 0.0132
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7035 -0.3502 0.0789 -0.6969 0.0743 -0.0000 0.5706
|
||
2 F :py -0.0043 0.4872 0.1878 -1.6305 0.1010 -0.0000 -1.2430
|
||
3 F :py -0.0039 -2.3119 -0.8128 7.0443 -0.3381 0.0000 6.7316
|
||
4 F :py -0.0104 1.1160 0.1733 -0.7012 0.0376 -0.0000 -0.6668
|
||
5 F :dyz -0.0005 -0.0004 0.0056 0.0011 0.0170 0.0000 -0.0488
|
||
6 F :dyz -0.0017 -0.0015 0.0557 0.0123 -0.0135 -0.0000 -0.0050
|
||
7 F :dyz -0.0047 0.0104 0.6770 0.0908 0.0427 0.0000 0.1588
|
||
8 F :fxxy 0.0001 0.0119 0.0032 -0.0315 0.0102 -0.0412 -0.0711
|
||
9 F :fyyy 0.0001 0.0119 0.0032 -0.0315 0.0102 0.0137 -0.0711
|
||
10 F :fyzz 0.0007 0.0118 0.0049 -0.0344 -0.0456 -0.0000 -0.0672
|
||
11 F :fxxy -0.0006 0.2417 0.0894 -0.7658 -0.0903 0.4520 -0.9989
|
||
12 F :fyyy -0.0006 0.2417 0.0894 -0.7658 -0.0903 -0.1507 -0.9989
|
||
13 F :fyzz 0.0023 0.2389 0.0728 -0.7469 0.4725 -0.0000 -1.0263
|
||
14 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 -0.0007 -0.0314
|
||
15 F :g500 0.0001 -0.0003 -0.0148 -0.0022 0.0110 0.0002 -0.0314
|
||
16 F :g500 -0.0000 -0.0004 -0.0135 -0.0024 0.0066 0.0000 -0.0320
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.2102 -0.0600 0.0000 5.3370
|
||
2 F :py 0.3968 0.0866 -0.0000 -2.5347
|
||
3 F :py -2.0879 -0.1801 -0.0000 -5.8824
|
||
4 F :py 0.2434 0.0424 -0.0000 -1.0790
|
||
5 F :dyz -0.1404 0.0062 0.0000 0.0019
|
||
6 F :dyz -0.0392 -0.0766 -0.0000 -0.1263
|
||
7 F :dyz 0.4231 0.0174 -0.0000 -0.0093
|
||
8 F :fxxy 0.0229 0.0024 -0.0010 0.0465
|
||
9 F :fyyy 0.0229 0.0024 0.0003 0.0465
|
||
10 F :fyzz 0.0165 -0.0091 0.0000 0.0416
|
||
11 F :fxxy 0.2982 0.0260 0.0013 0.5709
|
||
12 F :fyyy 0.2982 0.0260 -0.0004 0.5709
|
||
13 F :fyzz 0.3847 0.0184 0.0000 0.5806
|
||
14 F :g500 -0.0899 0.1717 0.4330 0.0184
|
||
15 F :g500 -0.0899 0.1717 -0.1443 0.0184
|
||
16 F :g500 -0.0908 -0.2099 0.0000 0.0132
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0067 -0.0074 -0.1489 0.0026 -0.0000 -0.1812 0.0238
|
||
2 F :dxy 0.0588 -0.0098 -0.0398 0.0020 0.0000 4.0038 -0.3554
|
||
3 F :dxy 0.7343 0.0007 0.4861 -0.0064 0.0000 0.1109 -0.0203
|
||
4 F :fxyz 0.0019 0.0693 -0.0024 0.0030 -0.0000 0.0636 0.8112
|
||
5 F :fxyz -0.0131 -0.7313 0.0563 0.0049 0.0000 -0.0227 -0.3438
|
||
6 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 -0.2041 -0.5066 0.0459
|
||
7 F :g500 -0.0159 -0.0055 -0.0967 -0.0773 0.2041 -0.5066 0.0459
|
||
8 F :g500 -0.0145 -0.0028 -0.0977 0.4626 0.0000 -0.5094 0.0428
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7868
|
||
2 F :dxy 15.3355
|
||
3 F :dxy -0.4390
|
||
6 F :g500 -1.6361
|
||
7 F :g500 -1.6361
|
||
8 F :g500 -1.6345
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0044 0.0018 0.0553 0.0748 0.0000 -0.1523
|
||
2 F :s 0.0037 0.7038 -0.1103 0.0279 0.1056 -0.0000 -0.9104
|
||
3 F :s -0.0001 0.0106 -0.0187 -0.5427 -0.8999 -0.0000 1.4702
|
||
4 F :s -0.0014 -0.0039 0.0122 0.1002 -0.6450 0.0000 -1.8155
|
||
5 F :s -0.0016 -0.0079 -0.0419 1.6900 5.5538 0.0000 -1.7108
|
||
6 F :pz -0.0028 0.0456 0.6978 -0.3046 0.1726 0.0000 -0.4570
|
||
7 F :pz 0.0015 -0.0008 0.0250 0.3998 -0.4856 0.0000 -1.0748
|
||
8 F :pz 0.0016 -0.0038 -0.1200 -1.8532 2.0715 -0.0000 4.6042
|
||
9 F :pz 0.0006 -0.0043 0.1899 1.1250 -2.1346 -0.0000 -0.7889
|
||
10 F :dxx -0.0006 0.0021 -0.0012 -0.0205 -0.0272 -0.0033 0.0491
|
||
11 F :dyy -0.0006 0.0021 -0.0012 -0.0205 -0.0272 0.0033 0.0491
|
||
12 F :dzz -0.0001 0.0007 -0.0004 -0.0202 -0.0299 -0.0000 0.0502
|
||
13 F :dxx 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 -0.0336 0.0947
|
||
14 F :dyy 0.0014 -0.0013 -0.0012 -0.0364 -0.0629 0.0336 0.0947
|
||
15 F :dzz -0.0008 0.0009 -0.0015 -0.0383 -0.0706 -0.0000 0.1261
|
||
16 F :dxx 0.0001 0.0042 -0.0093 -0.3327 -0.7464 -0.3773 0.6762
|
||
17 F :dyy 0.0001 0.0042 -0.0093 -0.3327 -0.7464 0.3773 0.6762
|
||
18 F :dzz 0.0002 0.0009 -0.0024 -0.3659 -0.7227 -0.0000 0.9825
|
||
19 F :fxxz -0.0001 -0.0000 0.0008 0.0088 -0.0066 0.0010 -0.0193
|
||
20 F :fyyz -0.0001 -0.0000 0.0008 0.0088 -0.0066 -0.0010 -0.0193
|
||
21 F :fzzz -0.0000 0.0001 0.0015 0.0087 -0.0070 0.0000 -0.0214
|
||
22 F :fxxz -0.0001 0.0002 0.0141 0.1921 -0.2102 -0.0056 -0.5032
|
||
23 F :fyyz -0.0001 0.0002 0.0141 0.1921 -0.2102 0.0056 -0.5032
|
||
24 F :fzzz -0.0001 0.0005 0.0145 0.1908 -0.2084 0.0000 -0.4919
|
||
25 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 0.0078 0.0195
|
||
26 F :g500 -0.0003 0.0009 -0.0007 -0.0140 -0.0188 0.0000 0.0389
|
||
27 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 0.0077 0.0328
|
||
28 F :g500 -0.0002 0.0004 -0.0003 -0.0070 -0.0094 -0.0078 0.0195
|
||
29 F :g500 -0.0001 0.0006 -0.0005 -0.0133 -0.0185 -0.0077 0.0328
|
||
30 F :g500 0.0000 0.0001 0.0000 -0.0060 -0.0106 -0.0000 0.0129
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.1698 -0.0617 -0.0000 0.1002 0.2914
|
||
2 F :s 0.9655 -0.4156 -0.0000 0.0793 0.6339
|
||
3 F :s -1.9298 0.8385 -0.0000 -1.8298 -3.9864
|
||
4 F :s 0.8671 -1.2900 0.0000 3.1598 6.3296
|
||
5 F :s 6.3967 -0.6788 0.0000 0.6790 2.3678
|
||
6 F :pz -0.1415 0.3932 0.0000 0.4538 -0.4576
|
||
7 F :pz -0.7346 1.7670 0.0000 -0.6332 0.9600
|
||
8 F :pz 2.9209 -6.8720 -0.0000 2.7336 -5.0369
|
||
9 F :pz -1.7273 0.2822 -0.0000 -0.1835 0.4511
|
||
10 F :dxx -0.0580 0.0222 -0.0065 -0.0762 -0.1276
|
||
11 F :dyy -0.0580 0.0222 0.0065 -0.0762 -0.1276
|
||
12 F :dzz -0.0539 0.0150 -0.0000 0.0099 -0.1147
|
||
13 F :dxx -0.1663 0.0336 -0.0051 -0.1237 -0.2991
|
||
14 F :dyy -0.1663 0.0336 0.0051 -0.1237 -0.2991
|
||
15 F :dzz -0.0966 0.1304 -0.0000 -0.1832 -0.2933
|
||
16 F :dxx -1.5288 0.2143 0.0125 -0.3387 -1.0704
|
||
17 F :dyy -1.5288 0.2143 -0.0125 -0.3387 -1.0704
|
||
18 F :dzz -0.9132 0.9763 -0.0000 -0.6420 -1.0790
|
||
19 F :fxxz -0.0063 0.0230 -0.0318 -0.0308 0.0501
|
||
20 F :fyyz -0.0063 0.0230 0.0318 -0.0308 0.0501
|
||
21 F :fzzz -0.0101 0.0207 0.0000 -0.0158 0.0510
|
||
22 F :fxxz -0.3149 0.7104 0.3692 -0.2691 0.7540
|
||
23 F :fyyz -0.3149 0.7104 -0.3692 -0.2691 0.7540
|
||
24 F :fzzz -0.2954 0.7709 0.0000 -0.5266 0.7485
|
||
25 F :g500 -0.0172 0.0141 -0.0047 -0.0365 -0.0471
|
||
26 F :g500 -0.0344 0.0282 -0.0000 -0.0729 -0.0942
|
||
27 F :g500 -0.0429 0.0065 -0.0041 -0.0122 -0.0867
|
||
28 F :g500 -0.0172 0.0141 0.0047 -0.0365 -0.0471
|
||
29 F :g500 -0.0429 0.0065 0.0041 -0.0122 -0.0867
|
||
30 F :g500 -0.0273 -0.0040 -0.0000 0.0180 -0.0381
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905
|
||
2 F :px -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514
|
||
3 F :px -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158
|
||
4 F :px -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781
|
||
5 F :dxz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395
|
||
6 F :dxz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105
|
||
7 F :dxz 0.0019 0.0111 0.8366 -0.0637 0.0000 -0.1172 0.1119
|
||
8 F :fxxx 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685
|
||
9 F :fxyy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685
|
||
10 F :fxzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773
|
||
11 F :fxxx 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074
|
||
12 F :fxyy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074
|
||
13 F :fxzz 0.0012 0.2737 -0.0943 -0.8167 0.0000 -0.6698 -0.9754
|
||
14 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246
|
||
15 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246
|
||
16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0711 0.0000 -0.1110 5.3001
|
||
2 F :px -0.2455 -0.0000 0.1352 -2.4548
|
||
3 F :px 1.2073 -0.0000 -0.1979 -6.0378
|
||
4 F :px 0.0338 -0.0000 0.0487 -1.0146
|
||
5 F :dxz 0.1509 0.0000 -0.0049 -0.0060
|
||
6 F :dxz 0.0076 -0.0000 -0.1037 0.1126
|
||
7 F :dxz -0.6861 -0.0000 0.0458 0.0085
|
||
8 F :fxxx -0.0083 0.0006 0.0042 0.0526
|
||
9 F :fxyy -0.0083 -0.0018 0.0042 0.0526
|
||
10 F :fxzz -0.0237 0.0000 -0.0236 0.0072
|
||
11 F :fxxx -0.2394 -0.0003 0.0316 0.5891
|
||
12 F :fxyy -0.2394 0.0009 0.0316 0.5891
|
||
13 F :fxzz 0.0692 0.0000 0.0202 0.5988
|
||
14 F :g500 0.0908 -0.1443 -0.1544 -0.0173
|
||
15 F :g500 0.0908 0.4330 -0.1544 -0.0173
|
||
16 F :g500 0.1016 0.0000 0.2271 -0.0100
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7338 -0.3103 -0.0380 -0.6903 0.0000 0.1913 0.5905
|
||
2 F :py -0.0027 0.5630 -0.2693 -1.7515 -0.0000 -0.2787 -1.4514
|
||
3 F :py -0.0076 -2.6224 1.1639 7.4470 0.0000 1.6823 7.4158
|
||
4 F :py -0.0035 1.4894 -0.4447 -0.9358 -0.0000 -0.2054 -0.8781
|
||
5 F :dyz -0.0001 0.0015 0.0060 -0.0000 -0.0000 0.0585 -0.0395
|
||
6 F :dyz -0.0005 0.0038 0.0838 -0.0078 0.0000 0.0064 -0.0105
|
||
7 F :dyz 0.0019 0.0111 0.8366 -0.0637 -0.0000 -0.1172 0.1119
|
||
8 F :fxxy 0.0001 0.0128 -0.0037 -0.0318 -0.0408 -0.0282 -0.0685
|
||
9 F :fyyy 0.0001 0.0128 -0.0037 -0.0318 0.0136 -0.0282 -0.0685
|
||
10 F :fyzz 0.0008 0.0116 -0.0082 -0.0307 0.0000 0.0110 -0.0773
|
||
11 F :fxxy 0.0002 0.2706 -0.1276 -0.7979 0.4525 -0.1614 -1.1074
|
||
12 F :fyyy 0.0002 0.2706 -0.1276 -0.7979 -0.1508 -0.1614 -1.1074
|
||
13 F :fyzz 0.0012 0.2737 -0.0943 -0.8167 -0.0000 -0.6698 -0.9754
|
||
14 F :g500 0.0000 -0.0000 -0.0160 0.0017 -0.0003 0.0403 -0.0246
|
||
15 F :g500 0.0000 -0.0000 -0.0160 0.0017 0.0001 0.0403 -0.0246
|
||
16 F :g500 0.0001 0.0001 -0.0160 0.0020 -0.0000 0.0374 -0.0233
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0711 0.0000 -0.1110 5.3001
|
||
2 F :py -0.2455 -0.0000 0.1352 -2.4548
|
||
3 F :py 1.2073 -0.0000 -0.1979 -6.0378
|
||
4 F :py 0.0338 -0.0000 0.0487 -1.0146
|
||
5 F :dyz 0.1509 0.0000 -0.0049 -0.0060
|
||
6 F :dyz 0.0076 -0.0000 -0.1037 0.1126
|
||
7 F :dyz -0.6861 0.0000 0.0458 0.0085
|
||
8 F :fxxy -0.0083 -0.0018 0.0042 0.0526
|
||
9 F :fyyy -0.0083 0.0006 0.0042 0.0526
|
||
10 F :fyzz -0.0237 -0.0000 -0.0236 0.0072
|
||
11 F :fxxy -0.2394 0.0009 0.0316 0.5891
|
||
12 F :fyyy -0.2394 -0.0003 0.0316 0.5891
|
||
13 F :fyzz 0.0692 0.0000 0.0202 0.5988
|
||
14 F :g500 0.0908 0.4330 -0.1544 -0.0173
|
||
15 F :g500 0.0908 -0.1443 -0.1544 -0.0173
|
||
16 F :g500 0.1016 0.0000 0.2271 -0.0100
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0066 -0.0131 -0.1542 -0.0056 -0.0000 -0.1876 0.0401
|
||
2 F :dxy 0.0673 -0.0102 -0.0281 -0.0058 0.0000 3.9964 -0.6850
|
||
3 F :dxy 0.7546 0.0251 0.5306 0.0090 0.0000 0.1224 -0.0327
|
||
4 F :fxyz -0.0020 -0.0635 0.0062 -0.0095 -0.0000 -0.1294 -0.8079
|
||
5 F :fxyz 0.0112 0.7384 -0.0875 -0.0008 0.0000 0.0522 0.3597
|
||
6 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 -0.2041 -0.5069 0.0883
|
||
7 F :g500 -0.0155 -0.0095 -0.0985 -0.0773 0.2041 -0.5069 0.0883
|
||
8 F :g500 -0.0153 -0.0082 -0.1028 0.4628 0.0000 -0.5040 0.0802
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7902
|
||
2 F :dxy 15.3397
|
||
3 F :dxy -0.4608
|
||
6 F :g500 -1.6345
|
||
7 F :g500 -1.6345
|
||
8 F :g500 -1.6366
|
||
|
||
Total CPU time used in SIRIUS : 0.87 seconds
|
||
Total wall time used in SIRIUS : 0.43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:48 2020
|
||
Host name : nazare049.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4500
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4499
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -199.2969236940327846
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2968961267938823
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3106080640704363
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3153127824064939
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3152706453877556
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3152519390741020
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3152685038296283
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3152698042661655
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3152694025049811
|
||
Iter. 9: Coupled cluster CC2 energy : -199.3152693790738397
|
||
Iter. 10: Coupled cluster CC2 energy : -199.3152693914806548
|
||
Iter. 11: Coupled cluster CC2 energy : -199.3152693928005590
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.315269392801
|
||
Final 2-norm of the CC vector function: 2.87181784D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6760039984
|
||
|
||
Total MP2 energy: -199.2969236940
|
||
|
||
Total CC2 energy: -199.3152693928
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8003150849 21.7776812645
|
||
2 0.8109613558 22.0673810313
|
||
3 0.8413332279 22.8938417117
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.514954307890093
|
||
@@ 1 2 -198.504308037028551
|
||
@@ 1 3 -198.473936164949635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2683 %
|
||
|
||
Double Excitation Contribution : 10.7317 %
|
||
|
||
||T1||/||T2|| : 2.8841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.659675 |
|
||
| 3 3 | 1 1 | 70 | | -0.659701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.073069 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.073079 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.184946 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.184949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.188964
|
||
|
||
Printed all double excitations greater than 0.065518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1246 %
|
||
|
||
Double Excitation Contribution : 14.8754 %
|
||
|
||
||T1||/||T2|| : 2.3922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.574940 |
|
||
| 3 3 | 1 1 | 70 | | -0.574941 |
|
||
| 6 6 | 1 1 | 113 | | 0.243723 |
|
||
| 7 7 | 1 1 | 128 | | 0.243726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.146153 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.092737 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.092738 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.191631 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.191633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.184526
|
||
|
||
Printed all double excitations greater than 0.077137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3629 %
|
||
|
||
Double Excitation Contribution : 14.6371 %
|
||
|
||
||T1||/||T2|| : 2.4149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.794954 |
|
||
| 1 1 | 2 2 | 29 | | -0.258361 |
|
||
| 5 5 | 1 1 | 85 | | -0.299098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.324838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9453
|
||
|
||
Printed all single excitations greater than 0.184784
|
||
|
||
Printed all double excitations greater than 0.076517
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7693662066 20.9355194458
|
||
2 0.7898843226 21.4938457839
|
||
3 0.8137457018 22.1431469413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.545903186204498
|
||
@@ 1 2 -198.525385070192925
|
||
@@ 1 3 -198.501523690983987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5595 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4734 % / 1.9670 %
|
||
|
||
||T1||/||T2|| : 5.2977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.671160 |
|
||
| 3 3 | 1 1 | 70 | | 0.671160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.072176 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.072176 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.084479 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.084479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.196529
|
||
|
||
|
||
Printed all double excitations greater than 0.037097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5772 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8406 % / 2.5822 %
|
||
|
||
||T1||/||T2|| : 4.6486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.689490 |
|
||
| 3 3 | 1 1 | 70 | | 0.689490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.083338 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.083338 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.091125 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.091125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.195527
|
||
|
||
|
||
Printed all double excitations greater than 0.042061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3748 % / 1.3841 %
|
||
|
||
||T1||/||T2|| : 7.4737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.604270 |
|
||
| 5 5 | 1 1 | 85 | | -0.753835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.063894 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.038248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.198233
|
||
|
||
|
||
Printed all double excitations greater than 0.026524
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0700826610 1.9070462158
|
||
2 0.6998655756 19.0443110725
|
||
3 0.7437907958 20.2395771173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.245186731767575
|
||
@@ 2 2 -198.615403817218663
|
||
@@ 2 3 -198.571478596963829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5778 %
|
||
|
||
Double Excitation Contribution : 8.4222 %
|
||
|
||
||T1||/||T2|| : 3.2975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.951830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.237723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.191393
|
||
|
||
Printed all double excitations greater than 0.058042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7064 %
|
||
|
||
Double Excitation Contribution : 13.2936 %
|
||
|
||
||T1||/||T2|| : 2.5539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.837564 |
|
||
| 5 6 | 2 1 | 82 | | 0.395079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.158975 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.261113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.186233
|
||
|
||
Printed all double excitations greater than 0.072921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8716 %
|
||
|
||
Double Excitation Contribution : 7.1284 %
|
||
|
||
||T1||/||T2|| : 3.6095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.441083 |
|
||
| 5 6 | 2 1 | 82 | | 0.851349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.171911 |
|
||
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.067110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.192740
|
||
|
||
Printed all double excitations greater than 0.053398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
2 8.36112400D-01 1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 8.36112400D-01-1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.03843646
|
||
2 0.83611240
|
||
3 0.83611240
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.01021102
|
||
3 -0.01021102
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0382811275 1.0416824680
|
||
2 0.6891183244 18.7518634921
|
||
3 0.7248752279 19.7248583293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.276988265315396
|
||
@@ 2 2 -198.626151068373503
|
||
@@ 2 3 -198.590394164950084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3599 % / 1.7184 %
|
||
|
||
||T1||/||T2|| : 6.8641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.982352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.100406 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0650 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0473 % / 2.8878 %
|
||
|
||
||T1||/||T2|| : 4.3890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.957291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.118649 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.048093 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049512 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.130193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
|
||
Printed all double excitations greater than 0.044430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2929 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4709 % / 2.2363 %
|
||
|
||
||T1||/||T2|| : 5.0966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.958616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.101320 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.107927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
|
||
Printed all double excitations greater than 0.038508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0700826610 1.9070462158
|
||
2 0.6998655756 19.0443110725
|
||
3 0.7437907958 20.2395771173
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.245186731767575
|
||
@@ 3 2 -198.615403817218663
|
||
@@ 3 3 -198.571478596963857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5778 %
|
||
|
||
Double Excitation Contribution : 8.4222 %
|
||
|
||
||T1||/||T2|| : 3.2975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.951830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.237723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.191393
|
||
|
||
Printed all double excitations greater than 0.058042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7064 %
|
||
|
||
Double Excitation Contribution : 13.2936 %
|
||
|
||
||T1||/||T2|| : 2.5539
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.837564 |
|
||
| 5 7 | 2 1 | 90 | | 0.395079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.158975 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.261113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.186233
|
||
|
||
Printed all double excitations greater than 0.072921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8716 %
|
||
|
||
Double Excitation Contribution : 7.1284 %
|
||
|
||
||T1||/||T2|| : 3.6095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.441083 |
|
||
| 5 7 | 2 1 | 90 | | 0.851349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.171911 |
|
||
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.067110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.192740
|
||
|
||
Printed all double excitations greater than 0.053398
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
2 8.36112400D-01 1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 8.36112400D-01-1.02110200D-02 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.03843646
|
||
2 0.83611240
|
||
3 0.83611240
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.01021102
|
||
3 -0.01021102
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0382811275 1.0416824680
|
||
2 0.6891183244 18.7518634921
|
||
3 0.7248752279 19.7248583293
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.276988265315396
|
||
@@ 3 2 -198.626151068373503
|
||
@@ 3 3 -198.590394164950084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3599 % / 1.7184 %
|
||
|
||
||T1||/||T2|| : 6.8641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.982352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.100406 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.197911
|
||
|
||
|
||
Printed all double excitations greater than 0.028833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0650 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0473 % / 2.8878 %
|
||
|
||
||T1||/||T2|| : 4.3890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.957291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.118649 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.048093 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049512 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.130193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.195003
|
||
|
||
|
||
Printed all double excitations greater than 0.044430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2929 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4709 % / 2.2363 %
|
||
|
||
||T1||/||T2|| : 5.0966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.958616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.101320 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.107927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
|
||
Printed all double excitations greater than 0.038508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
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 0.8003161030 21.7777089694
|
||
2 0.8011454586 21.8002768818
|
||
3 0.8890339613 24.1918446968
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.514953289754857
|
||
@@ 4 2 -198.514123934208925
|
||
@@ 4 3 -198.426235431494263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7243 %
|
||
|
||
Double Excitation Contribution : 11.2757 %
|
||
|
||
||T1||/||T2|| : 2.8051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.657674 |
|
||
| 3 2 | 1 1 | 17 | | 0.657674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.072851 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.072851 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.184380 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.184380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.188387
|
||
|
||
Printed all double excitations greater than 0.067159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9720 %
|
||
|
||
Double Excitation Contribution : 11.0280 %
|
||
|
||
||T1||/||T2|| : 2.8404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.659617 |
|
||
| 3 2 | 1 1 | 17 | | 0.659617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071360 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.071360 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.184146 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.184146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.188650
|
||
|
||
Printed all double excitations greater than 0.066417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0172 %
|
||
|
||
Double Excitation Contribution : 7.9828 %
|
||
|
||
||T1||/||T2|| : 3.3951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | -0.661000 |
|
||
| 7 6 | 1 1 | 55 | | -0.661000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.150229 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.150229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.191851
|
||
|
||
Printed all double excitations greater than 0.056508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
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 0.7898846162 21.4938537723
|
||
2 0.8010078550 21.7965324986
|
||
3 0.8758763862 23.8338088654
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.525384776625003
|
||
@@ 4 2 -198.514261537765634
|
||
@@ 4 3 -198.439393006597868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5771 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8407 % / 2.5822 %
|
||
|
||
||T1||/||T2|| : 4.6486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.689490 |
|
||
| 3 2 | 1 1 | 17 | | 0.689490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.083339 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.083339 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.091125 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.091125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.195527
|
||
|
||
|
||
Printed all double excitations greater than 0.042061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9339 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1125 % / 2.9536 %
|
||
|
||
||T1||/||T2|| : 4.3289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.681513 |
|
||
| 3 2 | 1 1 | 17 | | 0.681513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.087165 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.087165 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.095068 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.095068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.194868
|
||
|
||
|
||
Printed all double excitations greater than 0.045016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1827 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5781 % / 2.2393 %
|
||
|
||
||T1||/||T2|| : 5.0196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 70 | | 0.688909 |
|
||
| 7 6 | 1 1 | 55 | | 0.688909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.074336 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.080828 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.074336 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.080828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.196146
|
||
|
||
|
||
Printed all double excitations greater than 0.039076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4424963232 12.0409374615
|
||
2 0.7633289999 20.7712386942
|
||
3 0.8035208791 21.8649153627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.872773069622184
|
||
@@ 5 2 -198.551940392926326
|
||
@@ 5 3 -198.511748513673240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2640 %
|
||
|
||
Double Excitation Contribution : 3.7360 %
|
||
|
||
||T1||/||T2|| : 5.0761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.223372 |
|
||
| 3 7 | 1 1 | 129 | | 0.223372 |
|
||
| 5 1 | 1 2 | 29 | | 0.910412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.045095 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.046431 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.054046 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.058220 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.047727 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.047728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.196228
|
||
|
||
Printed all double excitations greater than 0.038657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4211 %
|
||
|
||
Double Excitation Contribution : 9.5789 %
|
||
|
||
||T1||/||T2|| : 3.0724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.670169 |
|
||
| 3 7 | 1 1 | 129 | | -0.670171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.165802 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.165804 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.074039 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.074039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.190180
|
||
|
||
Printed all double excitations greater than 0.061900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2823 %
|
||
|
||
Double Excitation Contribution : 11.7177 %
|
||
|
||
||T1||/||T2|| : 2.7448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.580085 |
|
||
| 3 7 | 1 1 | 129 | | 0.580089 |
|
||
| 5 1 | 1 2 | 29 | | -0.191053 |
|
||
| 5 1 | 2 2 | 30 | | -0.266211 |
|
||
| 6 2 | 1 1 | 57 | | -0.213030 |
|
||
| 7 3 | 1 1 | 72 | | -0.213032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.174168 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.174168 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.090488 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.090489 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068720 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.187917
|
||
|
||
Printed all double excitations greater than 0.068462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0678520979 1.8463495066
|
||
2 0.7352313598 20.0066630147
|
||
3 0.7530341201 20.4911007639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.247417294855268
|
||
@@ 5 2 -198.580038033003234
|
||
@@ 5 3 -198.562235272748524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5141 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1156 % / 0.3703 %
|
||
|
||
||T1||/||T2|| : 14.3107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.987736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.019098 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.017435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199513
|
||
|
||
|
||
Printed all double excitations greater than 0.013942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6833 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4641 % / 1.8527 %
|
||
|
||
||T1||/||T2|| : 5.3991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.684688 |
|
||
| 3 7 | 1 1 | 129 | | 0.684603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.078805 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.078794 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.070762 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.070751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.196655
|
||
|
||
|
||
Printed all double excitations greater than 0.036424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1370 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5947 % / 2.2682 %
|
||
|
||
||T1||/||T2|| : 4.9887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.691385 |
|
||
| 3 7 | 1 1 | 129 | | -0.691472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.082596 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.082604 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.076049 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.076056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.196099
|
||
|
||
|
||
Printed all double excitations greater than 0.039309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1139194501 3.0999059258
|
||
2 0.6636260162 18.0581824980
|
||
3 0.7746723342 21.0799065218
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.201349942696652
|
||
@@ 6 2 -198.651643376620399
|
||
@@ 6 3 -198.540597058633921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1507 %
|
||
|
||
Double Excitation Contribution : 9.8493 %
|
||
|
||
||T1||/||T2|| : 3.0254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.944681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.262519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.189895
|
||
|
||
Printed all double excitations greater than 0.062767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7922 %
|
||
|
||
Double Excitation Contribution : 10.2078 %
|
||
|
||
||T1||/||T2|| : 2.9659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.935288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.096872 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.233922 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.064148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.189518
|
||
|
||
Printed all double excitations greater than 0.063899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6232 %
|
||
|
||
Double Excitation Contribution : 10.3768 %
|
||
|
||
||T1||/||T2|| : 2.9389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 32 | | 0.926286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.239084 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.077089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.189339
|
||
|
||
Printed all double excitations greater than 0.064426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
3 8.66223500D-01 3.76825899D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.09061144
|
||
2 0.65437807
|
||
3 0.86622350
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00376826
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0905345230 2.4635696887
|
||
2 0.6529110141 17.7666124595
|
||
3 0.7642979530 20.7976052498
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.224734869835260
|
||
@@ 6 2 -198.662358378705022
|
||
@@ 6 3 -198.550971439807199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3393 % / 1.9538 %
|
||
|
||
||T1||/||T2|| : 6.5276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.981721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.110227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6745 % / 2.4098 %
|
||
|
||
||T1||/||T2|| : 4.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.969754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.115732 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.106487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.195873
|
||
|
||
|
||
Printed all double excitations greater than 0.040419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4041 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8558 % / 2.7402 %
|
||
|
||
||T1||/||T2|| : 4.5561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 2 1 | 32 | | 0.967104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.115670 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.124442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
|
||
Printed all double excitations greater than 0.042876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1139194501 3.0999059258
|
||
2 0.6636260162 18.0581824980
|
||
3 0.7746723342 21.0799065218
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.201349942696623
|
||
@@ 7 2 -198.651643376620427
|
||
@@ 7 3 -198.540597058633892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1507 %
|
||
|
||
Double Excitation Contribution : 9.8493 %
|
||
|
||
||T1||/||T2|| : 3.0254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.944681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.262519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.189895
|
||
|
||
Printed all double excitations greater than 0.062767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7922 %
|
||
|
||
Double Excitation Contribution : 10.2078 %
|
||
|
||
||T1||/||T2|| : 2.9659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.935288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.096872 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.233922 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.064148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.189518
|
||
|
||
Printed all double excitations greater than 0.063899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6232 %
|
||
|
||
Double Excitation Contribution : 10.3768 %
|
||
|
||
||T1||/||T2|| : 2.9389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 40 | | 0.926286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.239084 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.077089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.189339
|
||
|
||
Printed all double excitations greater than 0.064426
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
3 8.66223500D-01 3.76825899D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.09061144
|
||
2 0.65437807
|
||
3 0.86622350
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00376826
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0905345229 2.4635696881
|
||
2 0.6529110141 17.7666124593
|
||
3 0.7642979530 20.7976052492
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.224734869856348
|
||
@@ 7 2 -198.662358378709683
|
||
@@ 7 3 -198.550971439829368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7069 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3393 % / 1.9538 %
|
||
|
||
||T1||/||T2|| : 6.5276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.981721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.110227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.197694
|
||
|
||
|
||
Printed all double excitations greater than 0.030286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9158 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6745 % / 2.4098 %
|
||
|
||
||T1||/||T2|| : 4.8461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.969754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.115732 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.106487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.195873
|
||
|
||
|
||
Printed all double excitations greater than 0.040419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4041 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8558 % / 2.7402 %
|
||
|
||
||T1||/||T2|| : 4.5561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 2 1 | 40 | | 0.967104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.115670 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.124442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.195350
|
||
|
||
|
||
Printed all double excitations greater than 0.042876
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7633285744 20.7712271173
|
||
2 0.7645175041 20.8035795387
|
||
3 0.9247172363 25.1628360032
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.551940818370468
|
||
@@ 8 2 -198.550751888721607
|
||
@@ 8 3 -198.390552156475280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4209 %
|
||
|
||
Double Excitation Contribution : 9.5791 %
|
||
|
||
||T1||/||T2|| : 3.0724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.670486 |
|
||
| 3 6 | 1 1 | 55 | | 0.669853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.165724 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.165883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.190180
|
||
|
||
Printed all double excitations greater than 0.061900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5631 %
|
||
|
||
Double Excitation Contribution : 9.4369 %
|
||
|
||
||T1||/||T2|| : 3.0979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.670483 |
|
||
| 3 6 | 1 1 | 55 | | 0.670801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.165950 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.165872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.190329
|
||
|
||
Printed all double excitations greater than 0.061439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4293 %
|
||
|
||
Double Excitation Contribution : 9.5707 %
|
||
|
||
||T1||/||T2|| : 3.0738
|
||
|
||
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 | 32 | | -0.665129 |
|
||
| 7 2 | 1 1 | 17 | | -0.665642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.171617 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.171479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.190189
|
||
|
||
Printed all double excitations greater than 0.061873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7530327689 20.4910639963
|
||
2 0.7646605929 20.8074731834
|
||
3 0.9138173844 24.8662359458
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.562236623933956
|
||
@@ 8 2 -198.550608799907025
|
||
@@ 8 3 -198.401452008358859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1369 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5948 % / 2.2683 %
|
||
|
||
||T1||/||T2|| : 4.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.691433 |
|
||
| 3 6 | 1 1 | 55 | | 0.691424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.082600 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.082602 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.076053 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.076054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.196099
|
||
|
||
|
||
Printed all double excitations greater than 0.039310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7504 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7533 % / 2.4964 %
|
||
|
||
||T1||/||T2|| : 4.7467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.689653 |
|
||
| 3 6 | 1 1 | 55 | | -0.689630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.085289 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.085290 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.078627 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.078628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.195704
|
||
|
||
|
||
Printed all double excitations greater than 0.041229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6099 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8240 % / 2.5661 %
|
||
|
||
||T1||/||T2|| : 4.6668
|
||
|
||
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 | 32 | | 0.688163 |
|
||
| 7 2 | 1 1 | 17 | | 0.688103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.081669 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.089437 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.081678 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.089446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.195561
|
||
|
||
|
||
Printed all double excitations greater than 0.041905
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.3152693928005590
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2675250936650571
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2814138489545144
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2934328112712024
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2947560750113212
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2950212866106767
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2950993068218679
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2950971893197618
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2950615933139034
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2950551934244174
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2950538387370045
|
||
Iter. 11: Coupled cluster CCSD energy : -199.2950524433877035
|
||
Iter. 12: Coupled cluster CCSD energy : -199.2950529528874029
|
||
Iter. 13: Coupled cluster CCSD energy : -199.2950525726573403
|
||
Iter. 14: Coupled cluster CCSD energy : -199.2950527415827366
|
||
Iter. 15: Coupled cluster CCSD energy : -199.2950527431138426
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.295052743114
|
||
Final 2-norm of the CC vector function: 5.39502632D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6760039984
|
||
|
||
Total RSTAR energy: -199.3152693928
|
||
|
||
Total CCSD energy: -199.2950527431
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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 0.2496616603 6.7936393619
|
||
2 0.2516081653 6.8466064569
|
||
3 0.5970908978 16.2476698272
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.045391082776149
|
||
@@ 1 2 -199.043444577795128
|
||
@@ 1 3 -198.697961845353177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0995 %
|
||
|
||
Double Excitation Contribution : 99.9005 %
|
||
|
||
||T1||/||T2|| : 0.0316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.015013 |
|
||
| 3 3 | 1 1 | 70 | | 0.015013 |
|
||
| 6 6 | 1 1 | 113 | | 0.014002 |
|
||
| 7 7 | 1 1 | 128 | | -0.014002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.540671 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540671 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.431316 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.431316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.006310
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1173 %
|
||
|
||
Double Excitation Contribution : 99.8827 %
|
||
|
||
||T1||/||T2|| : 0.0343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.014989 |
|
||
| 3 3 | 1 1 | 70 | | 0.014989 |
|
||
| 5 5 | 1 1 | 85 | | 0.012345 |
|
||
| 6 6 | 1 1 | 113 | | -0.014326 |
|
||
| 7 7 | 1 1 | 128 | | -0.014326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.535638 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.535637 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.437302 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.437301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.006850
|
||
|
||
Printed all double excitations greater than 0.199883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.2915 %
|
||
|
||
Double Excitation Contribution : 86.7085 %
|
||
|
||
||T1||/||T2|| : 0.3915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.080323 |
|
||
| 1 1 | 2 2 | 29 | | 0.192172 |
|
||
| 1 1 | 4 2 | 31 | | 0.129569 |
|
||
| 5 5 | 1 1 | 85 | | 0.250283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.870194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
Printed all single excitations greater than 0.072915
|
||
|
||
Printed all double excitations greater than 0.186235
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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 0.7894616852 21.4823452339
|
||
2 0.8028451565 21.8465280139
|
||
3 0.8272075172 22.5094615714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.505591057955115
|
||
@@ 1 2 -198.492207586641229
|
||
@@ 1 3 -198.467845225933331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4823 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3167 % / 2.0503 %
|
||
|
||
||T1||/||T2|| : 6.4225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.502596 |
|
||
| 3 3 | 1 1 | 70 | | 0.502596 |
|
||
| 5 5 | 1 1 | 85 | | 0.532223 |
|
||
| 6 6 | 1 1 | 113 | | 0.250313 |
|
||
| 7 7 | 1 1 | 128 | | 0.250313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.036027 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.036027 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.068511 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052251 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.197619
|
||
|
||
|
||
Printed all double excitations greater than 0.030770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3455 % / 2.1535 %
|
||
|
||
||T1||/||T2|| : 6.2463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.551738 |
|
||
| 2 2 | 1 1 | 55 | | 0.390550 |
|
||
| 3 3 | 1 1 | 70 | | 0.390550 |
|
||
| 5 5 | 1 1 | 85 | | -0.523463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.083412 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.057214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.197485
|
||
|
||
|
||
Printed all double excitations greater than 0.031616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3192 % / 1.8855 %
|
||
|
||
||T1||/||T2|| : 6.6601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.649923 |
|
||
| 3 3 | 1 1 | 70 | | 0.649923 |
|
||
| 6 6 | 1 1 | 113 | | -0.250984 |
|
||
| 7 7 | 1 1 | 128 | | 0.250984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.041499 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.041499 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.064474 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.064474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
|
||
Printed all double excitations greater than 0.029697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0575228574 1.5652765726
|
||
2 0.6033307559 16.4174650050
|
||
3 0.7565510552 20.5868014382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.237529885748899
|
||
@@ 2 2 -198.691721987195592
|
||
@@ 2 3 -198.538501687887987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8178 %
|
||
|
||
Double Excitation Contribution : 15.1822 %
|
||
|
||
||T1||/||T2|| : 2.3636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.915508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.357743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.184193
|
||
|
||
Printed all double excitations greater than 0.077929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7603 %
|
||
|
||
Double Excitation Contribution : 85.2397 %
|
||
|
||
||T1||/||T2|| : 0.4161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.123364 |
|
||
| 5 6 | 1 1 | 81 | | 0.342467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.879472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.076838
|
||
|
||
Printed all double excitations greater than 0.184651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0241 %
|
||
|
||
Double Excitation Contribution : 6.9759 %
|
||
|
||
||T1||/||T2|| : 3.6517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.841012 |
|
||
| 5 6 | 2 1 | 82 | | 0.464903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.086289 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.149423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.192898
|
||
|
||
Printed all double excitations greater than 0.052824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0315697528 0.8590566721
|
||
2 0.5313384886 14.4584557601
|
||
3 0.7237506643 19.6942573981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.263482990341345
|
||
@@ 2 2 -198.763714254466151
|
||
@@ 2 3 -198.571302078828779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1498 % / 3.0279 %
|
||
|
||
||T1||/||T2|| : 5.5198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.975932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.152668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.196797
|
||
|
||
|
||
Printed all double excitations greater than 0.035653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7286 % / 67.2403 %
|
||
|
||
||T1||/||T2|| : 0.6551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.213449 |
|
||
| 1 2 | 4 1 | 34 | | -0.124517 |
|
||
| 5 6 | 1 1 | 81 | | 0.464319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.783868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
|
||
Printed all single excitations greater than 0.109601
|
||
|
||
|
||
Printed all double excitations greater than 0.167295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3238 % / 1.9999 %
|
||
|
||
||T1||/||T2|| : 6.4835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.821526 |
|
||
| 5 6 | 2 1 | 82 | | -0.534402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | 0.031551 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.061421 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.041024 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.067852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197663
|
||
|
||
|
||
Printed all double excitations greater than 0.030487
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0575228574 1.5652765726
|
||
2 0.6033307559 16.4174650050
|
||
3 0.7565510552 20.5868014382
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.237529885748899
|
||
@@ 3 2 -198.691721987195592
|
||
@@ 3 3 -198.538501687887987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.8178 %
|
||
|
||
Double Excitation Contribution : 15.1822 %
|
||
|
||
||T1||/||T2|| : 2.3636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.915508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.357743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.184193
|
||
|
||
Printed all double excitations greater than 0.077929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.7603 %
|
||
|
||
Double Excitation Contribution : 85.2397 %
|
||
|
||
||T1||/||T2|| : 0.4161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.123364 |
|
||
| 5 7 | 1 1 | 89 | | 0.342467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.879472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.076838
|
||
|
||
Printed all double excitations greater than 0.184651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0241 %
|
||
|
||
Double Excitation Contribution : 6.9759 %
|
||
|
||
||T1||/||T2|| : 3.6517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.841012 |
|
||
| 5 7 | 2 1 | 90 | | 0.464903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.086289 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.149423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.192898
|
||
|
||
Printed all double excitations greater than 0.052824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0315697528 0.8590566721
|
||
2 0.5313384886 14.4584557601
|
||
3 0.7237506643 19.6942573981
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.263482990341345
|
||
@@ 3 2 -198.763714254466151
|
||
@@ 3 3 -198.571302078828779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1498 % / 3.0279 %
|
||
|
||
||T1||/||T2|| : 5.5198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.975932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.152668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.196797
|
||
|
||
|
||
Printed all double excitations greater than 0.035653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7286 % / 67.2403 %
|
||
|
||
||T1||/||T2|| : 0.6551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.213449 |
|
||
| 1 3 | 4 1 | 42 | | -0.124517 |
|
||
| 5 7 | 1 1 | 89 | | 0.464319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.783868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9440
|
||
|
||
|
||
Printed all single excitations greater than 0.109601
|
||
|
||
|
||
Printed all double excitations greater than 0.167295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3238 % / 1.9999 %
|
||
|
||
||T1||/||T2|| : 6.4835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.821526 |
|
||
| 5 7 | 2 1 | 90 | | -0.534402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | 0.031551 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.061421 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.041024 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.067852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197663
|
||
|
||
|
||
Printed all double excitations greater than 0.030487
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.2496607958 6.7936158372
|
||
2 0.7357072050 20.0196114226
|
||
3 0.8493780942 23.1127536619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.045391947293410
|
||
@@ 4 2 -198.559345538066168
|
||
@@ 4 3 -198.445674648874160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0508 %
|
||
|
||
Double Excitation Contribution : 99.9492 %
|
||
|
||
||T1||/||T2|| : 0.0226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.010729 |
|
||
| 3 2 | 1 1 | 17 | | -0.010729 |
|
||
| 6 7 | 1 1 | 70 | | 0.010004 |
|
||
| 7 6 | 1 1 | 55 | | 0.010004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.772845 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.616482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.004509
|
||
|
||
Printed all double excitations greater than 0.199949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8598 %
|
||
|
||
Double Excitation Contribution : 99.1402 %
|
||
|
||
||T1||/||T2|| : 0.0931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.055715 |
|
||
| 3 2 | 1 1 | 17 | | -0.055715 |
|
||
| 6 7 | 1 1 | 70 | | -0.032422 |
|
||
| 7 6 | 1 1 | 55 | | -0.032422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.587359 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.743413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.018545
|
||
|
||
Printed all double excitations greater than 0.199138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5366 %
|
||
|
||
Double Excitation Contribution : 7.4634 %
|
||
|
||
||T1||/||T2|| : 3.5212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.650110 |
|
||
| 3 2 | 1 1 | 17 | | 0.650110 |
|
||
| 6 7 | 1 1 | 70 | | -0.194320 |
|
||
| 7 6 | 1 1 | 55 | | 0.194320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.074867 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | -0.074867 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.132700 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.132700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.192392
|
||
|
||
Printed all double excitations greater than 0.054639
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.2470633800 6.7229365586
|
||
2 0.6532528785 17.7759150640
|
||
3 0.8272072945 22.5094555111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.047989363068695
|
||
@@ 4 2 -198.641799864582168
|
||
@@ 4 3 -198.467845448642862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0708 % / 99.7349 %
|
||
|
||
||T1||/||T2|| : 0.0441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.020128 |
|
||
| 3 2 | 1 1 | 17 | | -0.020128 |
|
||
| 6 7 | 1 1 | 70 | | -0.020257 |
|
||
| 7 6 | 1 1 | 55 | | 0.020257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.787724 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.595342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.008816
|
||
|
||
|
||
Printed all double excitations greater than 0.199806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0997 % / 98.4223 %
|
||
|
||
||T1||/||T2|| : 0.1225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.071372 |
|
||
| 3 2 | 1 1 | 17 | | -0.071372 |
|
||
| 6 7 | 1 1 | 70 | | 0.042916 |
|
||
| 7 6 | 1 1 | 55 | | -0.042916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.564398 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.757258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.024315
|
||
|
||
|
||
Printed all double excitations greater than 0.198517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7952 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3193 % / 1.8855 %
|
||
|
||
||T1||/||T2|| : 6.6600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.649926 |
|
||
| 3 2 | 1 1 | 17 | | 0.649926 |
|
||
| 6 7 | 1 1 | 70 | | 0.250976 |
|
||
| 7 6 | 1 1 | 55 | | 0.250976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.041515 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.041515 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.064460 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.064460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.197783
|
||
|
||
|
||
Printed all double excitations greater than 0.029697
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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 0.4410270484 12.0009564613
|
||
2 0.7290440685 19.8382982553
|
||
3 0.7691990660 20.9309713199
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.854025694701733
|
||
@@ 5 2 -198.566008674564358
|
||
@@ 5 3 -198.525853677076753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5716 %
|
||
|
||
Double Excitation Contribution : 7.4284 %
|
||
|
||
||T1||/||T2|| : 3.5301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | 0.212514 |
|
||
| 3 7 | 1 1 | 129 | | 0.212514 |
|
||
| 5 1 | 1 2 | 29 | | 0.892264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.089983 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.076638 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.091779 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.109484 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.109484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192428
|
||
|
||
Printed all double excitations greater than 0.054510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3624 %
|
||
|
||
Double Excitation Contribution : 98.6376 %
|
||
|
||
||T1||/||T2|| : 0.1175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.075697 |
|
||
| 3 7 | 1 1 | 129 | | 0.075697 |
|
||
| 6 2 | 1 1 | 57 | | -0.030304 |
|
||
| 7 3 | 1 1 | 72 | | 0.030304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.667809 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.667809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.023344
|
||
|
||
Printed all double excitations greater than 0.198633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.4447 %
|
||
|
||
Double Excitation Contribution : 92.5553 %
|
||
|
||
||T1||/||T2|| : 0.2836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.240855 |
|
||
| 5 1 | 1 2 | 29 | | 0.109766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.632520 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.632520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9329
|
||
|
||
Printed all single excitations greater than 0.054570
|
||
|
||
Printed all double excitations greater than 0.192411
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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 0.0445759767 1.2129740277
|
||
2 0.2555567950 6.9540541371
|
||
3 0.2564492930 6.9783402427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.250476766442915
|
||
@@ 5 2 -199.039495948081225
|
||
@@ 5 3 -199.038603450095906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1041 % / 0.3776 %
|
||
|
||
||T1||/||T2|| : 14.3735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.987723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003089 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007936 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007123 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009720 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008067 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004588 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005481 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005710 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007570 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.002936 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009858 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009981 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004612 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003190 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004093 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004093 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006358 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009389 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011190 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005055 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004576 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005053 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003565 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003738 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007570 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006479 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.002970 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003437 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003738 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003361 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003087 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002866 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002850 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003197 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004035 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002850 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003197 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004035 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003816 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006533 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003003 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004196 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003816 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006533 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003003 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005321 |
|
||
| 5 2 1 2 | 23 9 1 1 | 23 63 | (-) 8889 | 0.002799 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003254 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004409 |
|
||
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003163 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003090 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004002 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003040 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003359 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005321 |
|
||
| 5 3 1 3 | 8 9 1 1 | 8 78 | (-) 11019 | 0.002799 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003254 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004409 |
|
||
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003163 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003090 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004002 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003040 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003359 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003620 |
|
||
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002878 |
|
||
| 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.003024 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003431 |
|
||
| 3 5 7 5 | 13 3 1 1 | 141 87 | (-) 12439 | -0.002779 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004017 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005563 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003765 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004975 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003686 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004909 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003286 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003528 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003078 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003881 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003787 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003466 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006447 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004017 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005563 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003765 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004975 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003686 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004909 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003286 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003528 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003078 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003881 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003466 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006447 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003787 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006711 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003183 |
|
||
| 2 2 5 1 | 15 5 1 2 | 81 20 | (-) 22591 | -0.002923 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004270 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003365 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.007945 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003901 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003138 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003027 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003688 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003699 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006711 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003183 |
|
||
| 4 3 6 1 | 8 5 1 2 | 89 20 | (-) 36055 | -0.002923 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004270 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003365 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.007945 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003901 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003138 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003027 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003688 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199518
|
||
|
||
|
||
Printed all double excitations greater than 0.002776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0690 % / 99.7086 %
|
||
|
||
||T1||/||T2|| : 0.0472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.026154 |
|
||
| 3 7 | 1 1 | 129 | | 0.026154 |
|
||
| 6 2 | 1 1 | 57 | | 0.016503 |
|
||
| 7 3 | 1 1 | 72 | | -0.016503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698568 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.009432
|
||
|
||
|
||
Printed all double excitations greater than 0.199777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0683 % / 99.6429 %
|
||
|
||
||T1||/||T2|| : 0.0538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.026276 |
|
||
| 3 7 | 1 1 | 129 | | -0.026276 |
|
||
| 5 1 | 1 2 | 29 | | -0.023235 |
|
||
| 6 2 | 1 1 | 57 | | 0.016531 |
|
||
| 7 3 | 1 1 | 72 | | 0.016531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698306 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.010747
|
||
|
||
|
||
Printed all double excitations greater than 0.199711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0896282333 2.4389082937
|
||
2 0.5696721113 15.5015666949
|
||
3 0.7147896030 19.4504145154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.205424509766516
|
||
@@ 6 2 -198.725380631789790
|
||
@@ 6 3 -198.580263140153363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5348 %
|
||
|
||
Double Excitation Contribution : 20.4652 %
|
||
|
||
||T1||/||T2|| : 1.9714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.886751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.423825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.178365
|
||
|
||
Printed all double excitations greater than 0.090477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.3238 %
|
||
|
||
Double Excitation Contribution : 79.6762 %
|
||
|
||
||T1||/||T2|| : 0.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.128586 |
|
||
| 5 2 | 1 1 | 31 | | 0.415699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.846304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.090164
|
||
|
||
Printed all double excitations greater than 0.178523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9346 %
|
||
|
||
Double Excitation Contribution : 7.0654 %
|
||
|
||
||T1||/||T2|| : 3.6268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.938473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.162472 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.076871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.192805
|
||
|
||
Printed all double excitations greater than 0.053162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0773251987 2.1041256916
|
||
2 0.4901848794 13.3386090872
|
||
3 0.6949734839 18.9111904865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.217727544389817
|
||
@@ 6 2 -198.804867863717362
|
||
@@ 6 3 -198.600079259200612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 4.2656 %
|
||
|
||
||T1||/||T2|| : 4.6675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.970328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.189417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
|
||
Printed all double excitations greater than 0.041898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.9558 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8901 % / 58.1541 %
|
||
|
||
||T1||/||T2|| : 0.8157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.217679 |
|
||
| 5 2 | 1 1 | 31 | | 0.561382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.725252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
|
||
Printed all single excitations greater than 0.126421
|
||
|
||
|
||
Printed all double excitations greater than 0.154976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4225 % / 1.8026 %
|
||
|
||
||T1||/||T2|| : 6.6290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.942847 |
|
||
| 5 2 | 2 1 | 32 | | 0.266916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.078844 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.043586 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.046107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197762
|
||
|
||
|
||
Printed all double excitations greater than 0.029833
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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 0.0896282333 2.4389082937
|
||
2 0.5696721113 15.5015666949
|
||
3 0.7147896030 19.4504145154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.205424509766516
|
||
@@ 7 2 -198.725380631789790
|
||
@@ 7 3 -198.580263140153335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.5348 %
|
||
|
||
Double Excitation Contribution : 20.4652 %
|
||
|
||
||T1||/||T2|| : 1.9714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.886751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.423825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.178365
|
||
|
||
Printed all double excitations greater than 0.090477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.3238 %
|
||
|
||
Double Excitation Contribution : 79.6762 %
|
||
|
||
||T1||/||T2|| : 0.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.128586 |
|
||
| 5 3 | 1 1 | 39 | | 0.415699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.846304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.090164
|
||
|
||
Printed all double excitations greater than 0.178523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9346 %
|
||
|
||
Double Excitation Contribution : 7.0654 %
|
||
|
||
||T1||/||T2|| : 3.6268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.938473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.162472 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.076871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.192805
|
||
|
||
Printed all double excitations greater than 0.053162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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 0.0773251987 2.1041256916
|
||
2 0.4901848794 13.3386090872
|
||
3 0.6949734839 18.9111904865
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.217727544389817
|
||
@@ 7 2 -198.804867863717391
|
||
@@ 7 3 -198.600079259200612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6113 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 4.2656 %
|
||
|
||
||T1||/||T2|| : 4.6675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.970328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.189417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
|
||
Printed all double excitations greater than 0.041898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.9558 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8901 % / 58.1541 %
|
||
|
||
||T1||/||T2|| : 0.8157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.217679 |
|
||
| 5 3 | 1 1 | 39 | | 0.561382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.725252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
|
||
Printed all single excitations greater than 0.126421
|
||
|
||
|
||
Printed all double excitations greater than 0.154976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4225 % / 1.8026 %
|
||
|
||
||T1||/||T2|| : 6.6290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.942847 |
|
||
| 5 3 | 2 1 | 40 | | 0.266916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.078844 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.043586 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.046107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197762
|
||
|
||
|
||
Printed all double excitations greater than 0.029833
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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 0.2541876362 6.9167974306
|
||
2 0.7290440719 19.8382983454
|
||
3 0.8097118495 22.0333802349
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.040865106894813
|
||
@@ 8 2 -198.566008671253144
|
||
@@ 8 3 -198.485340893659640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0561 %
|
||
|
||
Double Excitation Contribution : 99.9439 %
|
||
|
||
||T1||/||T2|| : 0.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.013123 |
|
||
| 3 6 | 1 1 | 55 | | -0.013123 |
|
||
| 6 3 | 1 1 | 32 | | -0.008347 |
|
||
| 7 2 | 1 1 | 17 | | 0.008347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699353 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
Printed all single excitations greater than 0.004738
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3626 %
|
||
|
||
Double Excitation Contribution : 98.6374 %
|
||
|
||
||T1||/||T2|| : 0.1175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.075704 |
|
||
| 3 6 | 1 1 | 55 | | 0.075705 |
|
||
| 6 3 | 1 1 | 32 | | 0.030304 |
|
||
| 7 2 | 1 1 | 17 | | 0.030306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.667808 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.667808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.023346
|
||
|
||
Printed all double excitations greater than 0.198633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8876 %
|
||
|
||
Double Excitation Contribution : 7.1124 %
|
||
|
||
||T1||/||T2|| : 3.6139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.671322 |
|
||
| 3 6 | 1 1 | 55 | | 0.671047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123470 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123519 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.061214 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.061235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.192756
|
||
|
||
Printed all double excitations greater than 0.053338
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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 0.2555568849 6.9540565836
|
||
2 0.6450000010 17.5513428419
|
||
3 0.7922155846 21.5572826494
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.039495858172899
|
||
@@ 8 2 -198.650052742141128
|
||
@@ 8 3 -198.502837158524642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0689 % / 99.7087 %
|
||
|
||
||T1||/||T2|| : 0.0472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.026153 |
|
||
| 3 6 | 1 1 | 55 | | -0.026153 |
|
||
| 6 3 | 1 1 | 32 | | 0.016503 |
|
||
| 7 2 | 1 1 | 17 | | 0.016503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698567 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.009432
|
||
|
||
|
||
Printed all double excitations greater than 0.199777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1016 % / 98.2397 %
|
||
|
||
||T1||/||T2|| : 0.1299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.078377 |
|
||
| 3 6 | 1 1 | 55 | | 0.078377 |
|
||
| 6 3 | 1 1 | 32 | | -0.041029 |
|
||
| 7 2 | 1 1 | 17 | | 0.041029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.666750 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.666750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.025758
|
||
|
||
|
||
Printed all double excitations greater than 0.198334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3802 % / 1.6269 %
|
||
|
||
||T1||/||T2|| : 6.9874
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.680302 |
|
||
| 3 6 | 1 1 | 55 | | 0.680303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.060823 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.060823 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032427 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.030971 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032427 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.030971 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.197983
|
||
|
||
|
||
Printed all double excitations greater than 0.028334
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 142
|
||
Number of t2 amplitudes : 54733
|
||
Total number of amplitudes in ccsd : 54875
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -199.2950527431138426
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3300070801262507
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3253224499937915
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3304661051974733
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3310404565396254
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3309745474161900
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3310334801588510
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3310129950283169
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3310059818980733
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3310137461014051
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3310112112139620
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3310148119366261
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3310149287470097
|
||
Iter. 13: Coupled cluster CC3 energy : -199.3310158390772528
|
||
Iter. 14: Coupled cluster CC3 energy : -199.3310143970678894
|
||
Iter. 15: Coupled cluster CC3 energy : -199.3310147015650386
|
||
Iter. 16: Coupled cluster CC3 energy : -199.3310149236184827
|
||
Iter. 17: Coupled cluster CC3 energy : -199.3310150465072184
|
||
Iter. 18: Coupled cluster CC3 energy : -199.3310150364416700
|
||
Iter. 19: Coupled cluster CC3 energy : -199.3310150772458087
|
||
Iter. 20: Coupled cluster CC3 energy : -199.3310150784712391
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.331015078471
|
||
Final 2-norm of the CC vector function: 1.96376903D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6760039984
|
||
|
||
Total RSTAR energy: -199.2950527431
|
||
|
||
Total CC3 energy: -199.3310150785
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 54875
|
||
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= 0.597091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1069734805 2.9108964790
|
||
2 0.1103215740 3.0020027369
|
||
3 0.4750168318 12.9258655172
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.224041597941607
|
||
@@ 1 2 -199.220693504466993
|
||
@@ 1 3 -198.855998246638478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0523 %
|
||
|
||
Double Excitation Contribution : 99.9477 %
|
||
|
||
||T1||/||T2|| : 0.0229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.009780 |
|
||
| 3 3 | 1 1 | 70 | | 0.009780 |
|
||
| 6 6 | 1 1 | 113 | | 0.009963 |
|
||
| 6 6 | 5 1 | 117 | | 0.004828 |
|
||
| 7 7 | 1 1 | 128 | | -0.009963 |
|
||
| 7 7 | 5 1 | 132 | | -0.004828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.554310 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.554310 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.413748 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.413748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.004572
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0638 %
|
||
|
||
Double Excitation Contribution : 99.9362 %
|
||
|
||
||T1||/||T2|| : 0.0253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.009928 |
|
||
| 3 3 | 1 1 | 70 | | 0.009928 |
|
||
| 5 5 | 1 1 | 85 | | 0.009528 |
|
||
| 6 6 | 1 1 | 113 | | -0.010223 |
|
||
| 7 7 | 1 1 | 128 | | -0.010223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.542204 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.542204 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.429132 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.429132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
Printed all single excitations greater than 0.005052
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.8218 %
|
||
|
||
Double Excitation Contribution : 93.1782 %
|
||
|
||
||T1||/||T2|| : 0.2706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.130722 |
|
||
| 1 1 | 4 2 | 31 | | 0.100664 |
|
||
| 5 5 | 1 1 | 85 | | 0.183113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.800292 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265618 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.265618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9178
|
||
|
||
Printed all single excitations greater than 0.052237
|
||
|
||
Printed all double excitations greater than 0.193058
|
||
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= 0.475017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110516 3.007299
|
||
2 0.113787 3.096300
|
||
3 0.479840 13.057105
|
||
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= 0.479840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110380 3.003596
|
||
2 0.113656 3.092729
|
||
3 0.479657 13.052120
|
||
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= 0.479657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110385 3.003734
|
||
2 0.113661 3.092865
|
||
3 0.479662 13.052278
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.851352681608518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0535 %
|
||
|
||
Double Excitation Contribution : 99.9465 %
|
||
|
||
||T1||/||T2|| : 0.0231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.009947 |
|
||
| 3 3 | 1 1 | 70 | | 0.009947 |
|
||
| 6 6 | 1 1 | 113 | | 0.010099 |
|
||
| 6 6 | 5 1 | 117 | | 0.004827 |
|
||
| 7 7 | 1 1 | 128 | | -0.010099 |
|
||
| 7 7 | 5 1 | 132 | | -0.004827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.553365 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.553365 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.414844 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.414844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.004626
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0651 %
|
||
|
||
Double Excitation Contribution : 99.9349 %
|
||
|
||
||T1||/||T2|| : 0.0255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.010102 |
|
||
| 3 3 | 1 1 | 70 | | 0.010102 |
|
||
| 5 5 | 1 1 | 85 | | 0.009545 |
|
||
| 6 6 | 1 1 | 113 | | -0.010362 |
|
||
| 7 7 | 1 1 | 128 | | -0.010362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.541681 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.541681 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.429645 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.429645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.005104
|
||
|
||
Printed all double excitations greater than 0.199935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0071 %
|
||
|
||
Double Excitation Contribution : 92.9929 %
|
||
|
||
||T1||/||T2|| : 0.2745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.133399 |
|
||
| 1 1 | 4 2 | 31 | | 0.102143 |
|
||
| 5 5 | 1 1 | 85 | | 0.184917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.807992 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.256561 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.256561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9203
|
||
|
||
Printed all single excitations greater than 0.052942
|
||
|
||
Printed all double excitations greater than 0.192866
|
||
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= 0.113661
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119932 3.263515
|
||
2 0.123028 3.347764
|
||
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= 0.123028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119706 3.257359
|
||
2 0.122806 3.341730
|
||
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= 0.122806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119711 3.257503
|
||
2 0.122812 3.341871
|
||
|
||
Converged root to diff. -0.000005 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -199.208203564592822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0567 %
|
||
|
||
Double Excitation Contribution : 99.9433 %
|
||
|
||
||T1||/||T2|| : 0.0238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.010370 |
|
||
| 3 3 | 1 1 | 70 | | 0.010370 |
|
||
| 6 6 | 1 1 | 113 | | 0.010448 |
|
||
| 6 6 | 5 1 | 117 | | 0.004830 |
|
||
| 7 7 | 1 1 | 128 | | -0.010448 |
|
||
| 7 7 | 5 1 | 132 | | -0.004830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.551135 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.551135 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.417403 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.417403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.004764
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0685 %
|
||
|
||
Double Excitation Contribution : 99.9315 %
|
||
|
||
||T1||/||T2|| : 0.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.010533 |
|
||
| 3 3 | 1 1 | 70 | | 0.010533 |
|
||
| 5 5 | 1 1 | 85 | | 0.009628 |
|
||
| 6 6 | 1 1 | 113 | | -0.010684 |
|
||
| 7 7 | 1 1 | 128 | | -0.010684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.540428 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.540428 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.430864 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.430864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.005235
|
||
|
||
Printed all double excitations greater than 0.199931
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119785 3.259510
|
||
|
||
Converged root to diff. -0.000074 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.211230303782600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0567 %
|
||
|
||
Double Excitation Contribution : 99.9433 %
|
||
|
||
||T1||/||T2|| : 0.0238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.010370 |
|
||
| 3 3 | 1 1 | 70 | | 0.010370 |
|
||
| 6 6 | 1 1 | 113 | | 0.010448 |
|
||
| 6 6 | 5 1 | 117 | | 0.004830 |
|
||
| 7 7 | 1 1 | 128 | | -0.010448 |
|
||
| 7 7 | 5 1 | 132 | | -0.004830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.551135 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.551135 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.417403 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.417403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.004764
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
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= 0.827208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7778901347 21.1674673291
|
||
2 0.7875769791 21.4310597736
|
||
3 0.8003258582 21.7779744205
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.553124943749111
|
||
@@ 1 2 -198.543438099355683
|
||
@@ 1 3 -198.530689220278191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.2907 %
|
||
|
||
Double Excitation Contribution (+/-): 16.9481 % / 33.7612 %
|
||
|
||
||T1||/||T2|| : 0.9859
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.169866 |
|
||
| 2 2 | 1 1 | 55 | | 0.211635 |
|
||
| 3 3 | 1 1 | 70 | | 0.211635 |
|
||
| 5 5 | 1 1 | 85 | | 0.582174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.282416 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.255829 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.282416 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.255829 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.276511 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.276511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
|
||
Printed all single excitations greater than 0.140415
|
||
|
||
|
||
Printed all double excitations greater than 0.142421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2510 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3909 % / 8.3581 %
|
||
|
||
||T1||/||T2|| : 3.0426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.530243 |
|
||
| 3 3 | 1 1 | 70 | | 0.530243 |
|
||
| 5 5 | 1 1 | 85 | | 0.410655 |
|
||
| 6 6 | 1 1 | 113 | | 0.258155 |
|
||
| 7 7 | 1 1 | 128 | | 0.258155 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.082104 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.069228 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.105517 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.082104 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.069228 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.105517 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.067896 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068504 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068504 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.101624 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.101624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.190001
|
||
|
||
|
||
Printed all double excitations greater than 0.062447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2202 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0005 % / 4.7794 %
|
||
|
||
||T1||/||T2|| : 4.0375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.575714 |
|
||
| 2 2 | 1 1 | 55 | | 0.332947 |
|
||
| 3 3 | 1 1 | 70 | | 0.332947 |
|
||
| 5 5 | 1 1 | 85 | | -0.563361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.050599 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.054054 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.050599 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.054054 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.120376 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.075271 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.057977 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.057977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.194134
|
||
|
||
|
||
Printed all double excitations greater than 0.048083
|
||
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= 0.800326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.778706 21.189661
|
||
2 0.787832 21.437989
|
||
3 0.800528 21.783465
|
||
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= 0.800528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.778700 21.189510
|
||
2 0.787831 21.437962
|
||
3 0.800527 21.783443
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.530488251593397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.1999 %
|
||
|
||
Double Excitation Contribution (+/-): 15.6384 % / 31.1617 %
|
||
|
||
||T1||/||T2|| : 1.0662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.176844 |
|
||
| 2 2 | 1 1 | 55 | | 0.230028 |
|
||
| 3 3 | 1 1 | 70 | | 0.230028 |
|
||
| 5 5 | 1 1 | 85 | | 0.595245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.271039 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.244056 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.271039 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.244056 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.264144 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.264144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9471
|
||
|
||
|
||
Printed all single excitations greater than 0.145876
|
||
|
||
|
||
Printed all double excitations greater than 0.136821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4805 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6167 % / 8.9028 %
|
||
|
||
||T1||/||T2|| : 2.9165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.534057 |
|
||
| 3 3 | 1 1 | 70 | | 0.534057 |
|
||
| 5 5 | 1 1 | 85 | | 0.391760 |
|
||
| 6 6 | 1 1 | 113 | | 0.259837 |
|
||
| 7 7 | 1 1 | 128 | | 0.259837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.081974 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.076515 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.112078 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.081974 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.076515 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.112078 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068279 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068279 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.108594 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.108594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.189188
|
||
|
||
|
||
Printed all double excitations greater than 0.064867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0949 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0428 % / 4.8623 %
|
||
|
||
||T1||/||T2|| : 3.9918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.576464 |
|
||
| 2 2 | 1 1 | 55 | | 0.330126 |
|
||
| 3 3 | 1 1 | 70 | | 0.330126 |
|
||
| 5 5 | 1 1 | 85 | | -0.565574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.049786 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.056090 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.049786 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.056090 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.120610 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.075331 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.060402 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.060402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
|
||
Printed all single excitations greater than 0.194005
|
||
|
||
|
||
Printed all double excitations greater than 0.048601
|
||
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= 0.787831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.779072 21.199615
|
||
2 0.787957 21.441411
|
||
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= 0.787957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.779068 21.199532
|
||
2 0.787957 21.441399
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.543058157183196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.0993 %
|
||
|
||
Double Excitation Contribution (+/-): 14.9898 % / 29.9110 %
|
||
|
||
||T1||/||T2|| : 1.1078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.179778 |
|
||
| 2 2 | 1 1 | 55 | | 0.239023 |
|
||
| 3 3 | 1 1 | 70 | | 0.239023 |
|
||
| 5 5 | 1 1 | 85 | | 0.601030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.265235 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.238181 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.265235 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.238181 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.257984 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.257984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
|
||
Printed all single excitations greater than 0.148458
|
||
|
||
|
||
Printed all double excitations greater than 0.134016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0651 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7400 % / 9.1948 %
|
||
|
||
||T1||/||T2|| : 2.8540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.535920 |
|
||
| 3 3 | 1 1 | 70 | | 0.535920 |
|
||
| 5 5 | 1 1 | 85 | | 0.381677 |
|
||
| 6 6 | 1 1 | 113 | | 0.260588 |
|
||
| 7 7 | 1 1 | 128 | | 0.260588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.081933 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.080211 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.115361 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.081933 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.080211 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.115361 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.068160 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.068160 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.112160 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.112160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.188749
|
||
|
||
|
||
Printed all double excitations greater than 0.066136
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.779068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.779323 21.206451
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.779323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.779319 21.206344
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.551696255150034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.4290 %
|
||
|
||
Double Excitation Contribution (+/-): 14.5495 % / 29.0215 %
|
||
|
||
||T1||/||T2|| : 1.1380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.182023 |
|
||
| 2 2 | 1 1 | 55 | | 0.245237 |
|
||
| 3 3 | 1 1 | 70 | | 0.245237 |
|
||
| 5 5 | 1 1 | 85 | | 0.604872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.261216 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.233917 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.261216 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.233917 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.253515 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.253515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.150239
|
||
|
||
|
||
Printed all double excitations greater than 0.132017
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.756551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0451779244 1.2293538576
|
||
2 0.4704664525 12.8020433957
|
||
3 0.7508190784 20.4308264158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.285837154111618
|
||
@@ 2 2 -198.860548626013269
|
||
@@ 2 3 -198.580196000022767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2541 %
|
||
|
||
Double Excitation Contribution : 24.7459 %
|
||
|
||
||T1||/||T2|| : 1.7439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.862354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.469900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.173498
|
||
|
||
Printed all double excitations greater than 0.099490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5118 %
|
||
|
||
Double Excitation Contribution : 79.4882 %
|
||
|
||
||T1||/||T2|| : 0.5080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.434338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.852518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.090580
|
||
|
||
Printed all double excitations greater than 0.178312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5638 %
|
||
|
||
Double Excitation Contribution : 15.4362 %
|
||
|
||
||T1||/||T2|| : 2.3406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.831129 |
|
||
| 5 6 | 2 1 | 82 | | 0.383995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.194343 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.183917
|
||
|
||
Printed all double excitations greater than 0.078578
|
||
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= 0.750819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.045223 1.230578
|
||
2 0.470681 12.807879
|
||
3 0.750835 20.431258
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.580180123137353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2699 %
|
||
|
||
Double Excitation Contribution : 24.7301 %
|
||
|
||
||T1||/||T2|| : 1.7446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.862446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.469737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.173516
|
||
|
||
Printed all double excitations greater than 0.099459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5045 %
|
||
|
||
Double Excitation Contribution : 79.4955 %
|
||
|
||
||T1||/||T2|| : 0.5079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.434235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.852533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.090564
|
||
|
||
Printed all double excitations greater than 0.178321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5915 %
|
||
|
||
Double Excitation Contribution : 15.4085 %
|
||
|
||
||T1||/||T2|| : 2.3431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.831251 |
|
||
| 5 6 | 2 1 | 82 | | 0.384085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.194114 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.241708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.183947
|
||
|
||
Printed all double excitations greater than 0.078507
|
||
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= 0.470681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047265 1.286143
|
||
2 0.480226 13.067618
|
||
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= 0.480226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047199 1.284341
|
||
2 0.479929 13.059524
|
||
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= 0.479929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047201 1.284396
|
||
2 0.479938 13.059783
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.851076867768427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.9421 %
|
||
|
||
Double Excitation Contribution : 24.0579 %
|
||
|
||
||T1||/||T2|| : 1.7767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.866318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.462768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.174289
|
||
|
||
Printed all double excitations greater than 0.098098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1833 %
|
||
|
||
Double Excitation Contribution : 79.8167 %
|
||
|
||
||T1||/||T2|| : 0.5029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.091354 |
|
||
| 5 6 | 1 1 | 81 | | 0.429604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.853314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.089852
|
||
|
||
Printed all double excitations greater than 0.178680
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.047201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049917 1.358315
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.049917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049902 1.357898
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.281113228623553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.7877 %
|
||
|
||
Double Excitation Contribution : 23.2123 %
|
||
|
||
||T1||/||T2|| : 1.8188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.871163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.453843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.175257
|
||
|
||
Printed all double excitations greater than 0.096358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.723751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0275267189 0.7490401248
|
||
2 0.3905641979 10.6277924477
|
||
3 0.7159375851 19.4816526987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.303488359543394
|
||
@@ 2 2 -198.940450880570523
|
||
@@ 2 3 -198.615077493362634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1423 % / 5.3950 %
|
||
|
||
||T1||/||T2|| : 4.1303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.964119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.213640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.194384
|
||
|
||
|
||
Printed all double excitations greater than 0.047063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.8144 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5728 % / 58.6128 %
|
||
|
||
||T1||/||T2|| : 0.7965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.147839 |
|
||
| 5 6 | 1 1 | 81 | | 0.585996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.736757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.124602
|
||
|
||
|
||
Printed all double excitations greater than 0.156442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3609 % / 4.8407 %
|
||
|
||
||T1||/||T2|| : 4.2691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.811394 |
|
||
| 5 6 | 2 1 | 82 | | -0.523192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.139749 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.080328 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.093167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.194729
|
||
|
||
|
||
Printed all double excitations greater than 0.045614
|
||
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= 0.715938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027573 0.750311
|
||
2 0.390876 10.636265
|
||
3 0.715958 19.482198
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.615057448924290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1423 % / 5.3889 %
|
||
|
||
||T1||/||T2|| : 4.1327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.964151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.213506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.194390
|
||
|
||
|
||
Printed all double excitations greater than 0.047037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.8033 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5735 % / 58.6232 %
|
||
|
||
||T1||/||T2|| : 0.7963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.147977 |
|
||
| 5 6 | 1 1 | 81 | | 0.585844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.736792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.124585
|
||
|
||
|
||
Printed all double excitations greater than 0.156457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3604 % / 4.8366 %
|
||
|
||
||T1||/||T2|| : 4.2710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.811453 |
|
||
| 5 6 | 2 1 | 82 | | -0.523147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.139692 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.080297 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | 0.093106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.194734
|
||
|
||
|
||
Printed all double excitations greater than 0.045594
|
||
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= 0.390876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.029333 0.798178
|
||
2 0.402511 10.952886
|
||
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= 0.402511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.029273 0.796547
|
||
2 0.402134 10.942636
|
||
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= 0.402134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.029274 0.796576
|
||
2 0.402146 10.942952
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.928868987705414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 5.1755 %
|
||
|
||
||T1||/||T2|| : 4.2197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.965276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.208785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
|
||
Printed all double excitations greater than 0.046120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.3791 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5918 % / 59.0291 %
|
||
|
||
||T1||/||T2|| : 0.7892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.153307 |
|
||
| 5 6 | 1 1 | 81 | | 0.579895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.738291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.123902
|
||
|
||
|
||
Printed all double excitations greater than 0.156998
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.029274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.031038 0.844586
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.031038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.031037 0.844553
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.299978307505853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1419 % / 4.9801 %
|
||
|
||
||T1||/||T2|| : 4.3039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.966300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.204362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.194811
|
||
|
||
|
||
Printed all double excitations greater than 0.045264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.756551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0451779244 1.2293538576
|
||
2 0.4704664525 12.8020433957
|
||
3 0.7508190784 20.4308264158
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.285837154111618
|
||
@@ 3 2 -198.860548626013298
|
||
@@ 3 3 -198.580196000022795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2541 %
|
||
|
||
Double Excitation Contribution : 24.7459 %
|
||
|
||
||T1||/||T2|| : 1.7439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.862354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.469900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.173498
|
||
|
||
Printed all double excitations greater than 0.099490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5118 %
|
||
|
||
Double Excitation Contribution : 79.4882 %
|
||
|
||
||T1||/||T2|| : 0.5080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.434338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.852518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.090580
|
||
|
||
Printed all double excitations greater than 0.178312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5638 %
|
||
|
||
Double Excitation Contribution : 15.4362 %
|
||
|
||
||T1||/||T2|| : 2.3406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.831129 |
|
||
| 5 7 | 2 1 | 90 | | 0.383995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.194343 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241980 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.183917
|
||
|
||
Printed all double excitations greater than 0.078578
|
||
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= 0.750819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.045223 1.230578
|
||
2 0.470681 12.807879
|
||
3 0.750835 20.431258
|
||
|
||
Converged root to diff. -0.000016 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.580180123137382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.2699 %
|
||
|
||
Double Excitation Contribution : 24.7301 %
|
||
|
||
||T1||/||T2|| : 1.7446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.862446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.469737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.173516
|
||
|
||
Printed all double excitations greater than 0.099459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.5045 %
|
||
|
||
Double Excitation Contribution : 79.4955 %
|
||
|
||
||T1||/||T2|| : 0.5079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.434235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.852533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.090564
|
||
|
||
Printed all double excitations greater than 0.178321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5915 %
|
||
|
||
Double Excitation Contribution : 15.4085 %
|
||
|
||
||T1||/||T2|| : 2.3431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.831251 |
|
||
| 5 7 | 2 1 | 90 | | 0.384085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.194114 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.241708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.183947
|
||
|
||
Printed all double excitations greater than 0.078507
|
||
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= 0.470681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047265 1.286143
|
||
2 0.480226 13.067618
|
||
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= 0.480226
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047199 1.284341
|
||
2 0.479929 13.059524
|
||
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= 0.479929
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.047201 1.284396
|
||
2 0.479938 13.059783
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.851076867768455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.9421 %
|
||
|
||
Double Excitation Contribution : 24.0579 %
|
||
|
||
||T1||/||T2|| : 1.7767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.866318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.462768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.174289
|
||
|
||
Printed all double excitations greater than 0.098098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.1833 %
|
||
|
||
Double Excitation Contribution : 79.8167 %
|
||
|
||
||T1||/||T2|| : 0.5029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.091354 |
|
||
| 5 7 | 1 1 | 89 | | 0.429604 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.853314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.089852
|
||
|
||
Printed all double excitations greater than 0.178680
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.047201
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049917 1.358315
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.049917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.049902 1.357898
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.281113228623553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.3579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 76.7877 %
|
||
|
||
Double Excitation Contribution : 23.2123 %
|
||
|
||
||T1||/||T2|| : 1.8188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.871163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.453843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.175257
|
||
|
||
Printed all double excitations greater than 0.096358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.723751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0275267189 0.7490401248
|
||
2 0.3905641979 10.6277924477
|
||
3 0.7159375851 19.4816526987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.303488359543394
|
||
@@ 3 2 -198.940450880570552
|
||
@@ 3 3 -198.615077493362662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1423 % / 5.3950 %
|
||
|
||
||T1||/||T2|| : 4.1303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.964119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.213640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.194384
|
||
|
||
|
||
Printed all double excitations greater than 0.047063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.8144 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5728 % / 58.6128 %
|
||
|
||
||T1||/||T2|| : 0.7965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.147839 |
|
||
| 5 7 | 1 1 | 89 | | 0.585996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.736757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.124602
|
||
|
||
|
||
Printed all double excitations greater than 0.156442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7985 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3609 % / 4.8407 %
|
||
|
||
||T1||/||T2|| : 4.2691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.811394 |
|
||
| 5 7 | 2 1 | 90 | | -0.523192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.139749 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.080328 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.093167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.194729
|
||
|
||
|
||
Printed all double excitations greater than 0.045614
|
||
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= 0.715938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.027573 0.750311
|
||
2 0.390876 10.636265
|
||
3 0.715958 19.482198
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.615057448924318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1423 % / 5.3889 %
|
||
|
||
||T1||/||T2|| : 4.1327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.964151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.213506 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.194390
|
||
|
||
|
||
Printed all double excitations greater than 0.047037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.8033 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5735 % / 58.6232 %
|
||
|
||
||T1||/||T2|| : 0.7963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.147977 |
|
||
| 5 7 | 1 1 | 89 | | 0.585844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.736792 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.124585
|
||
|
||
|
||
Printed all double excitations greater than 0.156457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8029 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3604 % / 4.8366 %
|
||
|
||
||T1||/||T2|| : 4.2710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | -0.811453 |
|
||
| 5 7 | 2 1 | 90 | | -0.523147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.139692 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.080297 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | 0.093106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.194734
|
||
|
||
|
||
Printed all double excitations greater than 0.045594
|
||
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= 0.390876
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.029333 0.798178
|
||
2 0.402511 10.952886
|
||
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= 0.402511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.029273 0.796547
|
||
2 0.402134 10.942636
|
||
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= 0.402134
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.029274 0.796576
|
||
2 0.402146 10.942952
|
||
|
||
Converged root to diff. -0.000012 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.928868987705414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.7966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6825 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1421 % / 5.1755 %
|
||
|
||
||T1||/||T2|| : 4.2197
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.965276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.208785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
|
||
Printed all double excitations greater than 0.046120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 38.3791 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5918 % / 59.0291 %
|
||
|
||
||T1||/||T2|| : 0.7892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.153307 |
|
||
| 5 7 | 1 1 | 89 | | 0.579895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.738291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
|
||
Printed all single excitations greater than 0.123902
|
||
|
||
|
||
Printed all double excitations greater than 0.156998
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.029274
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.031038 0.844586
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.031038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.031037 0.844553
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.299978307505853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.8446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1419 % / 4.9801 %
|
||
|
||
||T1||/||T2|| : 4.3039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.966300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.204362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.194811
|
||
|
||
|
||
Printed all double excitations greater than 0.045264
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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= 0.849378
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0989362187 2.6921914582
|
||
2 0.4698938378 12.7864617590
|
||
3 0.7932045161 21.5841928454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.232078859814266
|
||
@@ 4 2 -198.861121240643314
|
||
@@ 4 3 -198.537810562346323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0251 %
|
||
|
||
Double Excitation Contribution : 99.9749 %
|
||
|
||
||T1||/||T2|| : 0.0158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.006687 |
|
||
| 3 2 | 1 1 | 17 | | -0.006687 |
|
||
| 6 7 | 1 1 | 70 | | 0.006863 |
|
||
| 6 7 | 5 1 | 74 | | 0.003452 |
|
||
| 7 6 | 1 1 | 55 | | 0.006863 |
|
||
| 7 6 | 5 1 | 59 | | 0.003452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.795723 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.587000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.003169
|
||
|
||
Printed all double excitations greater than 0.199975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0545 %
|
||
|
||
Double Excitation Contribution : 99.9455 %
|
||
|
||
||T1||/||T2|| : 0.0233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.012713 |
|
||
| 3 2 | 1 1 | 17 | | -0.012713 |
|
||
| 6 7 | 1 1 | 70 | | -0.007514 |
|
||
| 7 6 | 1 1 | 55 | | -0.007514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.580212 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.786784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.004668
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1630 %
|
||
|
||
Double Excitation Contribution : 99.8370 %
|
||
|
||
||T1||/||T2|| : 0.0404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.025169 |
|
||
| 3 2 | 1 1 | 17 | | -0.025169 |
|
||
| 6 7 | 1 1 | 70 | | 0.012463 |
|
||
| 7 6 | 1 1 | 55 | | -0.012463 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.474731 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.474731 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494596 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.008076
|
||
|
||
Printed all double excitations greater than 0.199837
|
||
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= 0.793205
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100819 2.743421
|
||
2 0.475199 12.930833
|
||
3 0.795349 21.642534
|
||
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= 0.795349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.100748 2.741495
|
||
2 0.475002 12.925449
|
||
3 0.795268 21.640346
|
||
|
||
Converged root to diff. 0.000080 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.535746962622881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0255 %
|
||
|
||
Double Excitation Contribution : 99.9745 %
|
||
|
||
||T1||/||T2|| : 0.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.006761 |
|
||
| 3 2 | 1 1 | 17 | | -0.006761 |
|
||
| 6 7 | 1 1 | 70 | | 0.006930 |
|
||
| 6 7 | 5 1 | 74 | | 0.003451 |
|
||
| 7 6 | 1 1 | 55 | | 0.006930 |
|
||
| 7 6 | 5 1 | 59 | | 0.003451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.794882 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.588065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.003194
|
||
|
||
Printed all double excitations greater than 0.199974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0574 %
|
||
|
||
Double Excitation Contribution : 99.9426 %
|
||
|
||
||T1||/||T2|| : 0.0240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.013090 |
|
||
| 3 2 | 1 1 | 17 | | -0.013090 |
|
||
| 6 7 | 1 1 | 70 | | -0.007777 |
|
||
| 7 6 | 1 1 | 55 | | -0.007777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.580835 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.785588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.004791
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1792 %
|
||
|
||
Double Excitation Contribution : 99.8208 %
|
||
|
||
||T1||/||T2|| : 0.0424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.026478 |
|
||
| 3 2 | 1 1 | 17 | | -0.026478 |
|
||
| 6 7 | 1 1 | 70 | | 0.012964 |
|
||
| 7 6 | 1 1 | 55 | | -0.012964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | 0.475085 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | -0.475085 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | 0.494078 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | -0.494078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.008467
|
||
|
||
Printed all double excitations greater than 0.199821
|
||
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= 0.475002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110515 3.007275
|
||
2 0.500872 13.629431
|
||
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= 0.500872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109782 2.987317
|
||
2 0.499020 13.579024
|
||
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= 0.499020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109835 2.988754
|
||
2 0.499154 13.582666
|
||
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= 0.499154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109831 2.988650
|
||
2 0.499144 13.582401
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.831871014612403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0272 %
|
||
|
||
Double Excitation Contribution : 99.9728 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.007088 |
|
||
| 3 2 | 1 1 | 17 | | -0.007088 |
|
||
| 6 7 | 1 1 | 70 | | 0.007194 |
|
||
| 6 7 | 5 1 | 74 | | 0.003450 |
|
||
| 7 6 | 1 1 | 55 | | 0.007194 |
|
||
| 7 6 | 5 1 | 59 | | 0.003450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.791181 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.592698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.003298
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0728 %
|
||
|
||
Double Excitation Contribution : 99.9272 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.014931 |
|
||
| 3 2 | 1 1 | 17 | | -0.014931 |
|
||
| 6 7 | 1 1 | 70 | | -0.009046 |
|
||
| 7 6 | 1 1 | 55 | | -0.009046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.583381 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.780197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.005398
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.109831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120024 3.266006
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119777 3.259308
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119783 3.259471
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.211231734595941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0290 %
|
||
|
||
Double Excitation Contribution : 99.9710 %
|
||
|
||
||T1||/||T2|| : 0.0170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | -0.007414 |
|
||
| 3 2 | 1 1 | 17 | | -0.007414 |
|
||
| 6 7 | 1 1 | 70 | | 0.007469 |
|
||
| 6 7 | 5 1 | 74 | | 0.003453 |
|
||
| 7 6 | 1 1 | 55 | | 0.007469 |
|
||
| 7 6 | 5 1 | 59 | | 0.003453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.787893 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.596756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.003406
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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= 0.827207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0945846019 2.5737779433
|
||
2 0.3843305682 10.4581667555
|
||
3 0.7801496610 21.2289521663
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.236430476546957
|
||
@@ 4 2 -198.946684510250691
|
||
@@ 4 3 -198.550865417487046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.5738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0722 % / 99.8310 %
|
||
|
||
||T1||/||T2|| : 0.0311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.012484 |
|
||
| 3 2 | 1 1 | 17 | | -0.012485 |
|
||
| 6 7 | 1 1 | 70 | | -0.013902 |
|
||
| 6 7 | 5 1 | 74 | | -0.007130 |
|
||
| 7 6 | 1 1 | 55 | | 0.013903 |
|
||
| 7 6 | 5 1 | 59 | | 0.007130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.827554 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.539606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.006225
|
||
|
||
|
||
Printed all double excitations greater than 0.199903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1581 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 99.7543 %
|
||
|
||
||T1||/||T2|| : 0.0398
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.021910 |
|
||
| 3 2 | 1 1 | 17 | | -0.021911 |
|
||
| 6 7 | 1 1 | 70 | | 0.010860 |
|
||
| 7 6 | 1 1 | 55 | | -0.010857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.532789 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.819604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.007953
|
||
|
||
|
||
Printed all double excitations greater than 0.199842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0304 %
|
||
|
||
Double Excitation Contribution (+/-): 32.1516 % / 67.8179 %
|
||
|
||
||T1||/||T2|| : 0.0174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 7 1 | 38 | | 0.004670 |
|
||
| 3 2 | 7 1 | 23 | | 0.004670 |
|
||
| 6 7 | 1 1 | 70 | | -0.009208 |
|
||
| 6 7 | 7 1 | 76 | | 0.003580 |
|
||
| 7 6 | 1 1 | 55 | | -0.009258 |
|
||
| 7 6 | 7 1 | 61 | | 0.003582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.391139 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382405 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.391127 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383441 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.402679 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
|
||
Printed all single excitations greater than 0.003489
|
||
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
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= 0.780150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096240 2.618818
|
||
2 0.388875 10.581816
|
||
3 0.781952 21.278009
|
||
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= 0.781952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096177 2.617121
|
||
2 0.388704 10.577173
|
||
3 0.781884 21.276157
|
||
|
||
Converged root to diff. 0.000068 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.549130678361706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6171 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0719 % / 99.8300 %
|
||
|
||
||T1||/||T2|| : 0.0313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.012602 |
|
||
| 3 2 | 1 1 | 17 | | -0.012602 |
|
||
| 6 7 | 1 1 | 70 | | -0.014014 |
|
||
| 6 7 | 5 1 | 74 | | -0.007126 |
|
||
| 7 6 | 1 1 | 55 | | 0.014014 |
|
||
| 7 6 | 5 1 | 59 | | 0.007126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.826267 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.541498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.006264
|
||
|
||
|
||
Printed all double excitations greater than 0.199902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 99.7475 %
|
||
|
||
||T1||/||T2|| : 0.0406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.022422 |
|
||
| 3 2 | 1 1 | 17 | | -0.022422 |
|
||
| 6 7 | 1 1 | 70 | | 0.011240 |
|
||
| 7 6 | 1 1 | 55 | | -0.011240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.534304 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.818006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.008121
|
||
|
||
|
||
Printed all double excitations greater than 0.199835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0321 %
|
||
|
||
Double Excitation Contribution (+/-): 32.0678 % / 67.9001 %
|
||
|
||
||T1||/||T2|| : 0.0179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 7 1 | 38 | | 0.004674 |
|
||
| 3 2 | 7 1 | 23 | | 0.004673 |
|
||
| 6 7 | 1 1 | 70 | | -0.009541 |
|
||
| 6 7 | 7 1 | 76 | | 0.003585 |
|
||
| 7 6 | 1 1 | 55 | | -0.009583 |
|
||
| 7 6 | 7 1 | 61 | | 0.003586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.390586 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382724 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.390565 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383932 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.402880 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.401591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.003581
|
||
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
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= 0.388704
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108458 2.951301
|
||
2 0.420442 11.440801
|
||
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= 0.420442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107557 2.926765
|
||
2 0.418225 11.380468
|
||
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= 0.418225
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107620 2.928487
|
||
2 0.418381 11.384723
|
||
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= 0.418381
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107615 2.928366
|
||
2 0.418370 11.384421
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.912645298874821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0704 % / 99.8235 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.013354 |
|
||
| 3 2 | 1 1 | 17 | | -0.013354 |
|
||
| 6 7 | 1 1 | 70 | | -0.014695 |
|
||
| 6 7 | 5 1 | 74 | | -0.007099 |
|
||
| 7 6 | 1 1 | 55 | | 0.014695 |
|
||
| 7 6 | 5 1 | 59 | | 0.007099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.818321 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.552951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.006516
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0880 % / 99.6968 %
|
||
|
||
||T1||/||T2|| : 0.0464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.025925 |
|
||
| 3 2 | 1 1 | 17 | | -0.025925 |
|
||
| 6 7 | 1 1 | 70 | | 0.013808 |
|
||
| 7 6 | 1 1 | 55 | | -0.013808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.543166 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.807896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.009279
|
||
|
||
|
||
Printed all double excitations greater than 0.199785
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.107615
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115899 3.153767
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115692 3.148140
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.115692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.115697 3.148281
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.215317883093974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1115 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0695 % / 99.8190 %
|
||
|
||
||T1||/||T2|| : 0.0334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.013837 |
|
||
| 3 2 | 1 1 | 17 | | -0.013837 |
|
||
| 6 7 | 1 1 | 70 | | -0.015126 |
|
||
| 6 7 | 5 1 | 74 | | -0.007089 |
|
||
| 7 6 | 1 1 | 55 | | 0.015126 |
|
||
| 7 6 | 5 1 | 59 | | 0.007089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.813774 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.559333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.006679
|
||
|
||
|
||
Printed all double excitations greater than 0.199888
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
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= 0.769199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4041135844 10.9964900089
|
||
2 0.4684071853 12.7460078851
|
||
3 0.5530798213 15.0500675152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.926901494094949
|
||
@@ 5 2 -198.862607893201641
|
||
@@ 5 3 -198.777935257208185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.9278 %
|
||
|
||
Double Excitation Contribution : 15.0722 %
|
||
|
||
||T1||/||T2|| : 2.3738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.884288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.080216 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.231187 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.231187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9462
|
||
|
||
Printed all single excitations greater than 0.184313
|
||
|
||
Printed all double excitations greater than 0.077646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0583 %
|
||
|
||
Double Excitation Contribution : 99.9417 %
|
||
|
||
||T1||/||T2|| : 0.0242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.012730 |
|
||
| 3 7 | 1 1 | 129 | | 0.012730 |
|
||
| 6 2 | 1 1 | 57 | | -0.008550 |
|
||
| 7 3 | 1 1 | 72 | | 0.008550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.690379 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.690379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.004829
|
||
|
||
Printed all double excitations greater than 0.199942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3100 %
|
||
|
||
Double Excitation Contribution : 88.6900 %
|
||
|
||
||T1||/||T2|| : 0.3571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.105673 |
|
||
| 5 1 | 1 2 | 29 | | 0.308302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.636184 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.636184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.067261
|
||
|
||
Printed all double excitations greater than 0.188351
|
||
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= 0.553080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.411219 11.189825
|
||
2 0.486460 13.237249
|
||
3 0.568032 15.456941
|
||
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= 0.568032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410780 11.177898
|
||
2 0.485312 13.206003
|
||
3 0.567078 15.430980
|
||
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= 0.567078
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410806 11.178592
|
||
2 0.485386 13.208027
|
||
3 0.567140 15.432652
|
||
|
||
Converged root to diff. -0.000061 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.763875528370335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.8584 %
|
||
|
||
Double Excitation Contribution : 14.1416 %
|
||
|
||
||T1||/||T2|| : 2.4640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.886158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.083041 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.219267 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.219267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9425
|
||
|
||
Printed all single excitations greater than 0.185320
|
||
|
||
Printed all double excitations greater than 0.075211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0696 %
|
||
|
||
Double Excitation Contribution : 99.9304 %
|
||
|
||
||T1||/||T2|| : 0.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.014205 |
|
||
| 3 7 | 1 1 | 129 | | 0.014205 |
|
||
| 6 2 | 1 1 | 57 | | -0.009317 |
|
||
| 7 3 | 1 1 | 72 | | 0.009317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688990 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.005276
|
||
|
||
Printed all double excitations greater than 0.199930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1092 %
|
||
|
||
Double Excitation Contribution : 89.8908 %
|
||
|
||
||T1||/||T2|| : 0.3354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.109234 |
|
||
| 5 1 | 1 2 | 29 | | 0.287236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.639602 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.639602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.063590
|
||
|
||
Printed all double excitations greater than 0.189622
|
||
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= 0.485386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413128 11.241780
|
||
2 0.491498 13.374333
|
||
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= 0.491498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412960 11.237204
|
||
2 0.491054 13.362249
|
||
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= 0.491054
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412971 11.237500
|
||
2 0.491086 13.363138
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.839928788368127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1463 %
|
||
|
||
Double Excitation Contribution : 13.8537 %
|
||
|
||
||T1||/||T2|| : 2.4936
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.886654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.075085 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.083938 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.215424 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.215424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.185630
|
||
|
||
Printed all double excitations greater than 0.074441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0738 %
|
||
|
||
Double Excitation Contribution : 99.9262 %
|
||
|
||
||T1||/||T2|| : 0.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.014715 |
|
||
| 3 7 | 1 1 | 129 | | 0.014715 |
|
||
| 6 2 | 1 1 | 57 | | -0.009586 |
|
||
| 7 3 | 1 1 | 72 | | 0.009586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.688514 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.688514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.005432
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.412971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415031 11.293581
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.415031
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414979 11.292146
|
||
|
||
Converged root to diff. 0.000053 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.916036335088961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4115 %
|
||
|
||
Double Excitation Contribution : 13.5885 %
|
||
|
||
||T1||/||T2|| : 2.5217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.887072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.075940 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.084752 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.211819 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.211819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.185916
|
||
|
||
Printed all double excitations greater than 0.073725
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
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= 0.256449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0646472429 1.7591409645
|
||
2 0.1238768072 3.3708593951
|
||
3 0.1249760624 3.4007716513
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.266367835575949
|
||
@@ 5 2 -199.207138271282389
|
||
@@ 5 3 -199.206039016061055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4449 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1108 % / 0.4444 %
|
||
|
||
||T1||/||T2|| : 13.3843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.987712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003131 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008696 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007797 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010496 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008530 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004871 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005674 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005872 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007945 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003006 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010408 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009785 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004703 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003171 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004524 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004524 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006742 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010276 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011807 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005294 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004769 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005208 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003652 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003695 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007945 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006384 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003171 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003637 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003695 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003578 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003281 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003021 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003168 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003503 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004421 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003168 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003503 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004421 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003939 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006921 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003096 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004010 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003939 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006921 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003096 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005374 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003475 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004445 |
|
||
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003040 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003141 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003907 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.002998 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003344 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005374 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003475 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004445 |
|
||
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003040 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003141 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003907 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.002998 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003344 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003601 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003331 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004387 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005736 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003955 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004967 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003784 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004831 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003476 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003144 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003923 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003717 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006972 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004387 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005736 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003955 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004967 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003784 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004831 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003476 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003144 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003717 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006972 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003923 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007655 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003357 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004672 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003572 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009139 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003975 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003447 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003178 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013832 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003792 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003953 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007655 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003357 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004672 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003572 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009139 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003975 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003447 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003178 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013832 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003792 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199444
|
||
|
||
|
||
Printed all double excitations greater than 0.002980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 99.8102 %
|
||
|
||
||T1||/||T2|| : 0.0349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.017898 |
|
||
| 3 7 | 1 1 | 129 | | 0.017898 |
|
||
| 6 2 | 1 1 | 57 | | 0.012370 |
|
||
| 7 3 | 1 1 | 72 | | -0.012370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698613 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.006983
|
||
|
||
|
||
Printed all double excitations greater than 0.199878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6916 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0675 % / 99.2408 %
|
||
|
||
||T1||/||T2|| : 0.0835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.017161 |
|
||
| 3 7 | 1 1 | 129 | | -0.017161 |
|
||
| 5 1 | 1 2 | 29 | | -0.074767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696592 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.016633
|
||
|
||
|
||
Printed all double excitations greater than 0.199307
|
||
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= 0.124976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.064797 1.763219
|
||
2 0.127054 3.457311
|
||
3 0.128143 3.486937
|
||
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= 0.128143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.064795 1.763149
|
||
2 0.126979 3.455287
|
||
3 0.128068 3.484919
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -199.202946644428067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1105 % / 0.4398 %
|
||
|
||
||T1||/||T2|| : 13.4424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.987725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008674 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007777 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010477 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008520 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004864 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005671 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005870 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007943 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010388 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009773 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004695 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003172 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004510 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004510 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006733 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010251 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011794 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005289 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004766 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005206 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003650 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007943 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006369 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003162 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003632 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003572 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003277 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003018 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003148 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003492 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004409 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003148 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003492 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004409 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003940 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006908 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004015 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003940 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006908 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005381 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003464 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 |
|
||
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003047 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003137 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003912 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003000 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003345 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005381 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003464 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 |
|
||
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003047 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003137 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003912 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003000 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003345 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003336 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004368 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005734 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003945 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004974 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003778 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004838 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003472 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003143 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003714 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006956 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004368 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005734 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003945 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004974 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003778 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004838 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003472 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003143 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003714 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006956 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007638 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003355 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004661 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003565 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009118 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003438 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003172 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013152 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003717 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003949 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007638 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003355 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004661 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003565 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009118 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003438 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003172 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013152 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003717 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.002967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0675 % / 99.8079 %
|
||
|
||
||T1||/||T2|| : 0.0353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.018160 |
|
||
| 3 7 | 1 1 | 129 | | 0.018160 |
|
||
| 6 2 | 1 1 | 57 | | 0.012510 |
|
||
| 7 3 | 1 1 | 72 | | -0.012510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698573 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.007059
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0672 % / 99.2874 %
|
||
|
||
||T1||/||T2|| : 0.0806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.017462 |
|
||
| 3 7 | 1 1 | 129 | | -0.017462 |
|
||
| 5 1 | 1 2 | 29 | | -0.071470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696723 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.016068
|
||
|
||
|
||
Printed all double excitations greater than 0.199354
|
||
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= 0.126979
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.064795 1.763174
|
||
2 0.127007 3.456031
|
||
|
||
Converged root to diff. -0.000027 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -199.204008282084487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1105 % / 0.4398 %
|
||
|
||
||T1||/||T2|| : 13.4424
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.987725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008674 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007777 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010477 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008520 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004864 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005671 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005870 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007943 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010388 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009773 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004695 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003172 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004510 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004510 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006733 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010251 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011794 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005289 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004766 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005206 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003650 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007943 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006369 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003162 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003632 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003572 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003277 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003018 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003148 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003492 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004409 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003148 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003492 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004409 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003940 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006908 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004015 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003940 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006908 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005381 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003464 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 |
|
||
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003047 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003137 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003912 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003000 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003345 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005381 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003464 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 |
|
||
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003047 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003137 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003912 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003000 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003345 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003336 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004368 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005734 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003945 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004974 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003778 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004838 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003472 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003143 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003714 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006956 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004368 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005734 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003945 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004974 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003778 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004838 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003472 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003143 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003714 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006956 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007638 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003355 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004661 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003565 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009118 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003438 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003172 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013152 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003717 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003949 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007638 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003355 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004661 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003565 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009118 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003438 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003172 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013152 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003717 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.002967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0675 % / 99.8079 %
|
||
|
||
||T1||/||T2|| : 0.0353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 114 | | -0.018160 |
|
||
| 3 7 | 1 1 | 129 | | 0.018160 |
|
||
| 6 2 | 1 1 | 57 | | 0.012510 |
|
||
| 7 3 | 1 1 | 72 | | -0.012510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.698573 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.698573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.007059
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.064795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.064861 1.764949
|
||
|
||
Converged root to diff. -0.000065 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.266154406541233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4502 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1104 % / 0.4394 %
|
||
|
||
||T1||/||T2|| : 13.4492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.987725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003129 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008667 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007770 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010471 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008517 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004861 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | -0.005670 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005869 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007938 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.003005 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010379 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009768 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.004692 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003171 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004504 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004504 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006729 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010243 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011789 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005287 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004764 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005205 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003649 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003700 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007938 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.006359 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003157 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003630 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003700 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003569 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003274 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003015 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003140 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003488 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004403 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003140 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003488 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004403 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003939 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006907 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.003092 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004017 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003939 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006907 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.003092 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005379 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003460 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004446 |
|
||
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003050 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003136 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003914 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.003001 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003346 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005379 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003460 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004446 |
|
||
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003050 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003136 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003914 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.003001 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003346 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003603 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003337 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004361 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005733 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003941 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004976 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003776 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004840 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003470 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003555 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003142 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003913 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003917 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003710 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006952 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004361 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005733 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003941 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004976 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003776 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004840 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003470 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003555 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003142 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003913 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003710 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006952 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003917 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007629 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003354 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004658 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003564 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009106 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003974 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003435 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003171 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013130 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003706 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003946 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007629 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003354 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004658 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003564 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009106 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003974 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003435 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003171 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013130 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003706 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9893
|
||
|
||
|
||
Printed all single excitations greater than 0.199449
|
||
|
||
|
||
Printed all double excitations greater than 0.002966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.714790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0654788519 1.7817701954
|
||
2 0.4466619088 12.1542888135
|
||
3 0.7117428621 19.3675084787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.265536226617883
|
||
@@ 6 2 -198.884353169625911
|
||
@@ 6 3 -198.619272216393568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.1142 %
|
||
|
||
Double Excitation Contribution : 34.8858 %
|
||
|
||
||T1||/||T2|| : 1.3662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.802118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.566936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.161387
|
||
|
||
Printed all double excitations greater than 0.118128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0779 %
|
||
|
||
Double Excitation Contribution : 69.9221 %
|
||
|
||
||T1||/||T2|| : 0.6559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.531888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.791896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.109687
|
||
|
||
Printed all double excitations greater than 0.167239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6302 %
|
||
|
||
Double Excitation Contribution : 11.3698 %
|
||
|
||
||T1||/||T2|| : 2.7920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.916579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.215412 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.126463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.188287
|
||
|
||
Printed all double excitations greater than 0.067438
|
||
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= 0.711743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065512 1.782668
|
||
2 0.446766 12.157120
|
||
3 0.711747 19.367623
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.619267998812859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.1269 %
|
||
|
||
Double Excitation Contribution : 34.8731 %
|
||
|
||
||T1||/||T2|| : 1.3666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.802197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.566822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.161403
|
||
|
||
Printed all double excitations greater than 0.118107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0702 %
|
||
|
||
Double Excitation Contribution : 69.9298 %
|
||
|
||
||T1||/||T2|| : 0.6557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.531810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.791934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.109673
|
||
|
||
Printed all double excitations greater than 0.167248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6351 %
|
||
|
||
Double Excitation Contribution : 11.3649 %
|
||
|
||
||T1||/||T2|| : 2.7927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.916610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.215347 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.126452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.188292
|
||
|
||
Printed all double excitations greater than 0.067424
|
||
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= 0.446766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068148 1.854404
|
||
2 0.455202 12.386668
|
||
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= 0.455202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068067 1.852203
|
||
2 0.454957 12.380008
|
||
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= 0.454957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068070 1.852266
|
||
2 0.454964 12.380207
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.876050844722982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.1175 %
|
||
|
||
Double Excitation Contribution : 33.8825 %
|
||
|
||
||T1||/||T2|| : 1.3969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.808330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.558153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.162625
|
||
|
||
Printed all double excitations greater than 0.116417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.5024 %
|
||
|
||
Double Excitation Contribution : 70.4976 %
|
||
|
||
||T1||/||T2|| : 0.6469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.525777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.794519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.108632
|
||
|
||
Printed all double excitations greater than 0.167926
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.071380 1.942351
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.071380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.071354 1.941646
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.259660908637841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.3076 %
|
||
|
||
Double Excitation Contribution : 32.6924 %
|
||
|
||
||T1||/||T2|| : 1.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.815630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.547557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.164082
|
||
|
||
Printed all double excitations greater than 0.114354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.694973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0629859073 1.7139337230
|
||
2 0.3567520233 9.7077163736
|
||
3 0.6914555848 18.8154635811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.268029171185617
|
||
@@ 6 2 -198.974263055174333
|
||
@@ 6 3 -198.639559493707623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 9.1518 %
|
||
|
||
||T1||/||T2|| : 3.1300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.945355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.288928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.190513
|
||
|
||
|
||
Printed all double excitations greater than 0.060867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.1067 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6671 % / 43.2261 %
|
||
|
||
||T1||/||T2|| : 1.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.711804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.625292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.148468
|
||
|
||
|
||
Printed all double excitations greater than 0.134005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5231 % / 3.2334 %
|
||
|
||
||T1||/||T2|| : 5.0617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.932500 |
|
||
| 5 2 | 2 1 | 32 | | 0.276419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.056911 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100622 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045780 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.086680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.196208
|
||
|
||
|
||
Printed all double excitations greater than 0.038763
|
||
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= 0.691456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.063013 1.714662
|
||
2 0.356886 9.711367
|
||
3 0.691458 18.815525
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.639557241902992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 9.1453 %
|
||
|
||
||T1||/||T2|| : 3.1312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.945390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.288814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.190520
|
||
|
||
|
||
Printed all double excitations greater than 0.060845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.0938 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6676 % / 43.2387 %
|
||
|
||
||T1||/||T2|| : 1.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.711694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.625378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.148450
|
||
|
||
|
||
Printed all double excitations greater than 0.134024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5227 % / 3.2321 %
|
||
|
||
||T1||/||T2|| : 5.0629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 82 | | 0.932521 |
|
||
| 5 2 | 2 1 | 32 | | 0.276381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.056903 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.100589 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045759 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.086667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.196209
|
||
|
||
|
||
Printed all double excitations greater than 0.038755
|
||
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= 0.356886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065638 1.786096
|
||
2 0.368319 10.022471
|
||
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= 0.368319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065554 1.783807
|
||
2 0.367968 10.012924
|
||
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= 0.367968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065555 1.783852
|
||
2 0.367979 10.013206
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.963036534142987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1098 % / 8.6276 %
|
||
|
||
||T1||/||T2|| : 3.2319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.948154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.279948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.191063
|
||
|
||
|
||
Printed all double excitations greater than 0.059118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.1288 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6886 % / 44.1827 %
|
||
|
||
||T1||/||T2|| : 1.0863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 83 | | -0.151353 |
|
||
| 5 2 | 1 1 | 31 | | 0.702940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.631627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.147144
|
||
|
||
|
||
Printed all double excitations greater than 0.135457
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.065555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067604 1.839610
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067603 1.839583
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.263411633646172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1097 % / 8.2563 %
|
||
|
||
||T1||/||T2|| : 3.3095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 31 | | 0.950125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.191451
|
||
|
||
|
||
Printed all double excitations greater than 0.057848
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
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= 0.714790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0654788519 1.7817701954
|
||
2 0.4466619088 12.1542888135
|
||
3 0.7117428621 19.3675084787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.265536226617911
|
||
@@ 7 2 -198.884353169625911
|
||
@@ 7 3 -198.619272216393568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.1142 %
|
||
|
||
Double Excitation Contribution : 34.8858 %
|
||
|
||
||T1||/||T2|| : 1.3662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.802118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.566936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.161387
|
||
|
||
Printed all double excitations greater than 0.118128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0779 %
|
||
|
||
Double Excitation Contribution : 69.9221 %
|
||
|
||
||T1||/||T2|| : 0.6559
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.531888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.791896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.109687
|
||
|
||
Printed all double excitations greater than 0.167239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6302 %
|
||
|
||
Double Excitation Contribution : 11.3698 %
|
||
|
||
||T1||/||T2|| : 2.7920
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.916579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.215412 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.126463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.188287
|
||
|
||
Printed all double excitations greater than 0.067438
|
||
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= 0.711743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065512 1.782668
|
||
2 0.446766 12.157120
|
||
3 0.711747 19.367623
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.619267998812859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.1269 %
|
||
|
||
Double Excitation Contribution : 34.8731 %
|
||
|
||
||T1||/||T2|| : 1.3666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.802197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.566822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.161403
|
||
|
||
Printed all double excitations greater than 0.118107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0702 %
|
||
|
||
Double Excitation Contribution : 69.9298 %
|
||
|
||
||T1||/||T2|| : 0.6557
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.531810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.791934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.109673
|
||
|
||
Printed all double excitations greater than 0.167248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6351 %
|
||
|
||
Double Excitation Contribution : 11.3649 %
|
||
|
||
||T1||/||T2|| : 2.7927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.916610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.215347 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.126452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9500
|
||
|
||
Printed all single excitations greater than 0.188292
|
||
|
||
Printed all double excitations greater than 0.067424
|
||
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= 0.446766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068148 1.854404
|
||
2 0.455202 12.386668
|
||
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= 0.455202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068067 1.852203
|
||
2 0.454957 12.380008
|
||
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= 0.454957
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.068070 1.852266
|
||
2 0.454964 12.380207
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.876050844723011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.1175 %
|
||
|
||
Double Excitation Contribution : 33.8825 %
|
||
|
||
||T1||/||T2|| : 1.3969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.808330 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.558153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.162625
|
||
|
||
Printed all double excitations greater than 0.116417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.5024 %
|
||
|
||
Double Excitation Contribution : 70.4976 %
|
||
|
||
||T1||/||T2|| : 0.6469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.525777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.794519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.108632
|
||
|
||
Printed all double excitations greater than 0.167926
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.068070
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.071380 1.942351
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.071380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.071354 1.941646
|
||
|
||
Converged root to diff. 0.000026 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.259660908637869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.3076 %
|
||
|
||
Double Excitation Contribution : 32.6924 %
|
||
|
||
||T1||/||T2|| : 1.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.815630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.547557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.164082
|
||
|
||
Printed all double excitations greater than 0.114354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
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= 0.694973
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0629859073 1.7139337230
|
||
2 0.3567520233 9.7077163736
|
||
3 0.6914555848 18.8154635811
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.268029171185646
|
||
@@ 7 2 -198.974263055174333
|
||
@@ 7 3 -198.639559493707623
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 9.1518 %
|
||
|
||
||T1||/||T2|| : 3.1300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.945355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.288928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.190513
|
||
|
||
|
||
Printed all double excitations greater than 0.060867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7077 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.1067 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6671 % / 43.2261 %
|
||
|
||
||T1||/||T2|| : 1.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.711804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.625292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.148468
|
||
|
||
|
||
Printed all double excitations greater than 0.134005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2435 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5231 % / 3.2334 %
|
||
|
||
||T1||/||T2|| : 5.0617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.932500 |
|
||
| 5 3 | 2 1 | 40 | | 0.276419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.056911 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100622 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045780 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.086680 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.196208
|
||
|
||
|
||
Printed all double excitations greater than 0.038763
|
||
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= 0.691456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.063013 1.714662
|
||
2 0.356886 9.711367
|
||
3 0.691458 18.815525
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.639557241902992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1100 % / 9.1453 %
|
||
|
||
||T1||/||T2|| : 3.1312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.945390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.288814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.190520
|
||
|
||
|
||
Printed all double excitations greater than 0.060845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.0938 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6676 % / 43.2387 %
|
||
|
||
||T1||/||T2|| : 1.1076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.711694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.625378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.148450
|
||
|
||
|
||
Printed all double excitations greater than 0.134024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5227 % / 3.2321 %
|
||
|
||
||T1||/||T2|| : 5.0629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 90 | | 0.932521 |
|
||
| 5 3 | 2 1 | 40 | | 0.276381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.056903 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.100589 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045759 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.086667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.196209
|
||
|
||
|
||
Printed all double excitations greater than 0.038755
|
||
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= 0.356886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065638 1.786096
|
||
2 0.368319 10.022471
|
||
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= 0.368319
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065554 1.783807
|
||
2 0.367968 10.012924
|
||
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= 0.367968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.065555 1.783852
|
||
2 0.367979 10.013206
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.963036534142987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.7839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1098 % / 8.6276 %
|
||
|
||
||T1||/||T2|| : 3.2319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.948154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.279948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.191063
|
||
|
||
|
||
Printed all double excitations greater than 0.059118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.1288 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6886 % / 44.1827 %
|
||
|
||
||T1||/||T2|| : 1.0863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 91 | | -0.151353 |
|
||
| 5 3 | 1 1 | 39 | | 0.702940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.631627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.147144
|
||
|
||
|
||
Printed all double excitations greater than 0.135457
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.065555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067604 1.839610
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.067604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.067603 1.839583
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.263411633646200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1097 % / 8.2563 %
|
||
|
||
||T1||/||T2|| : 3.3095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 39 | | 0.950125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.191451
|
||
|
||
|
||
Printed all double excitations greater than 0.057848
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
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= 0.809712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1069698365 2.9107973194
|
||
2 0.4646315969 12.6432689000
|
||
3 0.7874287393 21.4270259625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.224045241988591
|
||
@@ 8 2 -198.866383481547842
|
||
@@ 8 3 -198.543586339192217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0271 %
|
||
|
||
Double Excitation Contribution : 99.9729 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.008228 |
|
||
| 3 6 | 1 1 | 55 | | -0.008228 |
|
||
| 6 3 | 1 1 | 32 | | -0.005861 |
|
||
| 7 2 | 1 1 | 17 | | 0.005861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699351 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.003292
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0560 %
|
||
|
||
Double Excitation Contribution : 99.9440 %
|
||
|
||
||T1||/||T2|| : 0.0237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.012415 |
|
||
| 3 6 | 1 1 | 55 | | 0.012415 |
|
||
| 6 3 | 1 1 | 32 | | 0.008379 |
|
||
| 7 2 | 1 1 | 17 | | 0.008379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690687 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.004733
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4270 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8879 %
|
||
|
||
Double Excitation Contribution : 99.1121 %
|
||
|
||
||T1||/||T2|| : 0.0947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.064489 |
|
||
| 3 6 | 1 1 | 55 | | -0.064555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.389672 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.559956 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.389643 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.560005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.018846
|
||
|
||
Printed all double excitations greater than 0.199110
|
||
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= 0.787429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107677 2.930039
|
||
2 0.466725 12.700247
|
||
3 0.788339 21.451791
|
||
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= 0.788339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.107648 2.929258
|
||
2 0.466640 12.697922
|
||
3 0.788302 21.450783
|
||
|
||
Converged root to diff. 0.000037 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.542713278718765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0273 %
|
||
|
||
Double Excitation Contribution : 99.9727 %
|
||
|
||
||T1||/||T2|| : 0.0165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.008266 |
|
||
| 3 6 | 1 1 | 55 | | -0.008266 |
|
||
| 6 3 | 1 1 | 32 | | -0.005888 |
|
||
| 7 2 | 1 1 | 17 | | 0.005888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699345 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.003304
|
||
|
||
Printed all double excitations greater than 0.199973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0572 %
|
||
|
||
Double Excitation Contribution : 99.9428 %
|
||
|
||
||T1||/||T2|| : 0.0239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.012590 |
|
||
| 3 6 | 1 1 | 55 | | 0.012589 |
|
||
| 6 3 | 1 1 | 32 | | 0.008469 |
|
||
| 7 2 | 1 1 | 17 | | 0.008469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690517 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.004785
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9791 %
|
||
|
||
Double Excitation Contribution : 99.0209 %
|
||
|
||
||T1||/||T2|| : 0.0994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.067810 |
|
||
| 3 6 | 1 1 | 55 | | -0.067799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.390318 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.559054 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.390329 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.559034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.019790
|
||
|
||
Printed all double excitations greater than 0.199019
|
||
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= 0.466640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.117062 3.185417
|
||
2 0.492847 13.411055
|
||
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= 0.492847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116346 3.165939
|
||
2 0.490955 13.359577
|
||
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= 0.490955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116398 3.167353
|
||
2 0.491093 13.363328
|
||
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= 0.491093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.116394 3.167250
|
||
2 0.491083 13.363052
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.839931924188818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0292 %
|
||
|
||
Double Excitation Contribution : 99.9708 %
|
||
|
||
||T1||/||T2|| : 0.0171
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.008683 |
|
||
| 3 6 | 1 1 | 55 | | -0.008683 |
|
||
| 6 3 | 1 1 | 32 | | -0.006084 |
|
||
| 7 2 | 1 1 | 17 | | 0.006084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699221 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
Printed all single excitations greater than 0.003418
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0738 %
|
||
|
||
Double Excitation Contribution : 99.9262 %
|
||
|
||
||T1||/||T2|| : 0.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.014720 |
|
||
| 3 6 | 1 1 | 55 | | 0.014720 |
|
||
| 6 3 | 1 1 | 32 | | 0.009584 |
|
||
| 7 2 | 1 1 | 17 | | 0.009584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688514 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.005433
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.116394
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125907 3.426103
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125683 3.420006
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125683
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125688 3.420150
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.205326883781510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0312 %
|
||
|
||
Double Excitation Contribution : 99.9688 %
|
||
|
||
||T1||/||T2|| : 0.0177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.009090 |
|
||
| 3 6 | 1 1 | 55 | | -0.009090 |
|
||
| 6 3 | 1 1 | 32 | | -0.006297 |
|
||
| 7 2 | 1 1 | 17 | | 0.006297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.699112 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.699112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.003535
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
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= 0.792216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1089191995 2.9638421859
|
||
2 0.3750148042 10.2046719220
|
||
3 0.7696068624 20.9420680229
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.222095878953269
|
||
@@ 8 2 -198.956000274254905
|
||
@@ 8 3 -198.561408216090257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0700 % / 99.8211 %
|
||
|
||
||T1||/||T2|| : 0.0330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.016532 |
|
||
| 3 6 | 1 1 | 55 | | -0.016532 |
|
||
| 6 3 | 1 1 | 32 | | 0.011690 |
|
||
| 7 2 | 1 1 | 17 | | 0.011690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698829 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.006600
|
||
|
||
|
||
Printed all double excitations greater than 0.199891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0896 % / 99.7610 %
|
||
|
||
||T1||/||T2|| : 0.0387
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.019065 |
|
||
| 3 6 | 1 1 | 55 | | 0.019065 |
|
||
| 6 3 | 1 1 | 32 | | -0.013677 |
|
||
| 7 2 | 1 1 | 17 | | 0.013677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690660 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.007730
|
||
|
||
|
||
Printed all double excitations greater than 0.199851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.7193 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2117 % / 95.0691 %
|
||
|
||
||T1||/||T2|| : 0.1965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.130751 |
|
||
| 3 6 | 1 1 | 55 | | -0.130755 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.383060 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.546139 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.383061 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.546142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.038571
|
||
|
||
|
||
Printed all double excitations greater than 0.196246
|
||
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= 0.769607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109628 2.983138
|
||
2 0.377225 10.264809
|
||
3 0.770523 20.967009
|
||
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= 0.770523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.109600 2.982363
|
||
2 0.377136 10.262382
|
||
3 0.770488 20.966043
|
||
|
||
Converged root to diff. 0.000035 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.560527153802894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0699 % / 99.8205 %
|
||
|
||
||T1||/||T2|| : 0.0331
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.016601 |
|
||
| 3 6 | 1 1 | 55 | | -0.016601 |
|
||
| 6 3 | 1 1 | 32 | | 0.011733 |
|
||
| 7 2 | 1 1 | 17 | | 0.011733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698822 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.006621
|
||
|
||
|
||
Printed all double excitations greater than 0.199890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 99.7577 %
|
||
|
||
||T1||/||T2|| : 0.0391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.019343 |
|
||
| 3 6 | 1 1 | 55 | | 0.019343 |
|
||
| 6 3 | 1 1 | 32 | | -0.013834 |
|
||
| 7 2 | 1 1 | 17 | | 0.013834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690479 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.007813
|
||
|
||
|
||
Printed all double excitations greater than 0.199847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.0507 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2033 % / 94.7461 %
|
||
|
||
||T1||/||T2|| : 0.2055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.136522 |
|
||
| 3 6 | 1 1 | 55 | | -0.136522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.383118 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.544584 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.383117 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.544586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
|
||
Printed all single excitations greater than 0.040253
|
||
|
||
|
||
Printed all double excitations greater than 0.195907
|
||
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= 0.377136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120808 3.287353
|
||
2 0.409550 11.144413
|
||
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= 0.409550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119957 3.264183
|
||
2 0.407241 11.081593
|
||
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= 0.407241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120018 3.265867
|
||
2 0.407407 11.086111
|
||
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= 0.407407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120014 3.265748
|
||
2 0.407395 11.085784
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.923620004951260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0683 % / 99.8128 %
|
||
|
||
||T1||/||T2|| : 0.0345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.017589 |
|
||
| 3 6 | 1 1 | 55 | | -0.017589 |
|
||
| 6 3 | 1 1 | 32 | | 0.012214 |
|
||
| 7 2 | 1 1 | 17 | | 0.012214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698662 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.006895
|
||
|
||
|
||
Printed all double excitations greater than 0.199881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0900 % / 99.7069 %
|
||
|
||
||T1||/||T2|| : 0.0451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.023283 |
|
||
| 3 6 | 1 1 | 55 | | 0.023283 |
|
||
| 6 3 | 1 1 | 32 | | -0.016042 |
|
||
| 7 2 | 1 1 | 17 | | 0.016042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687966 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687966 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.009013
|
||
|
||
|
||
Printed all double excitations greater than 0.199797
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127170 3.460481
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.127170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127002 3.455912
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.127002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127006 3.456019
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.204008699174636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0675 % / 99.8078 %
|
||
|
||
||T1||/||T2|| : 0.0353
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.018171 |
|
||
| 3 6 | 1 1 | 55 | | -0.018171 |
|
||
| 6 3 | 1 1 | 32 | | 0.012513 |
|
||
| 7 2 | 1 1 | 17 | | 0.012513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698571 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.007062
|
||
|
||
|
||
Printed all double excitations greater than 0.199875
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6760039984
|
||
Total MP2 energy: -199.2969236940
|
||
Total CC2 energy: -199.3152693928
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8003151 | 21.77768 | 175648.857 | 89.27 |
|
||
| ^1Ag | 2 | 0.8109614 | 22.06738 | 177985.443 | 85.12 |
|
||
| ^1Ag | 3 | 0.8413332 | 22.89384 | 184651.298 | 85.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7693662 | 20.93552 | 168856.363 | 96.56 |
|
||
| ^3Ag | 2 | 0.7898843 | 21.49385 | 173359.569 | 95.58 |
|
||
| ^3Ag | 3 | 0.8137457 | 22.14315 | 178596.536 | 98.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0700827 | 1.90705 | 15381.366 | 91.58 |
|
||
| ^1B3u | 2 | 0.6998656 | 19.04431 | 153602.738 | 86.71 |
|
||
| ^1B3u | 3 | 0.7437908 | 20.23958 | 163243.209 | 92.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0382811 | 1.04168 | 8401.736 | 97.92 |
|
||
| ^3B3u | 2 | 0.6891183 | 18.75186 | 151243.989 | 95.06 |
|
||
| ^3B3u | 3 | 0.7248752 | 19.72486 | 159091.722 | 96.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0700827 | 1.90705 | 15381.366 | 91.58 |
|
||
| ^1B2u | 2 | 0.6998656 | 19.04431 | 153602.738 | 86.71 |
|
||
| ^1B2u | 3 | 0.7437908 | 20.23958 | 163243.209 | 92.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0382811 | 1.04168 | 8401.736 | 97.92 |
|
||
| ^3B2u | 2 | 0.6891183 | 18.75186 | 151243.989 | 95.06 |
|
||
| ^3B2u | 3 | 0.7248752 | 19.72486 | 159091.722 | 96.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8003161 | 21.77771 | 175649.080 | 88.72 |
|
||
| ^1B1g | 2 | 0.8011455 | 21.80028 | 175831.103 | 88.97 |
|
||
| ^1B1g | 3 | 0.8890340 | 24.19184 | 195120.399 | 92.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7898846 | 21.49385 | 173359.633 | 95.58 |
|
||
| ^3B1g | 2 | 0.8010079 | 21.79653 | 175800.902 | 94.93 |
|
||
| ^3B1g | 3 | 0.8758764 | 23.83381 | 192232.645 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4424963 | 12.04094 | 97116.717 | 96.26 |
|
||
| ^1B1u | 2 | 0.7633290 | 20.77124 | 167531.349 | 90.42 |
|
||
| ^1B1u | 3 | 0.8035209 | 21.86492 | 176352.447 | 88.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0678521 | 1.84635 | 14891.814 | 99.51 |
|
||
| ^3B1u | 2 | 0.7352314 | 20.00666 | 161364.630 | 96.68 |
|
||
| ^3B1u | 3 | 0.7530341 | 20.49110 | 165271.884 | 96.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1139195 | 3.09991 | 25002.429 | 90.15 |
|
||
| ^1B2g | 2 | 0.6636260 | 18.05818 | 145649.074 | 89.79 |
|
||
| ^1B2g | 3 | 0.7746723 | 21.07991 | 170020.923 | 89.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0905345 | 2.46357 | 19870.031 | 97.71 |
|
||
| ^3B2g | 2 | 0.6529110 | 17.76661 | 143297.403 | 95.92 |
|
||
| ^3B2g | 3 | 0.7642980 | 20.79761 | 167744.010 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1139195 | 3.09991 | 25002.429 | 90.15 |
|
||
| ^1B3g | 2 | 0.6636260 | 18.05818 | 145649.074 | 89.79 |
|
||
| ^1B3g | 3 | 0.7746723 | 21.07991 | 170020.923 | 89.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0905345 | 2.46357 | 19870.031 | 97.71 |
|
||
| ^3B3g | 2 | 0.6529110 | 17.76661 | 143297.403 | 95.92 |
|
||
| ^3B3g | 3 | 0.7642980 | 20.79761 | 167744.010 | 95.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7633286 | 20.77123 | 167531.256 | 90.42 |
|
||
| ^1Au | 2 | 0.7645175 | 20.80358 | 167792.196 | 90.56 |
|
||
| ^1Au | 3 | 0.9247172 | 25.16284 | 202951.973 | 90.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7530328 | 20.49106 | 165271.588 | 96.14 |
|
||
| ^3Au | 2 | 0.7646606 | 20.80747 | 167823.600 | 95.75 |
|
||
| ^3Au | 3 | 0.9138174 | 24.86624 | 200559.732 | 95.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5149543079
|
||
2 ^1Ag -198.5043080370
|
||
3 ^1Ag -198.4739361649
|
||
1 ^3Ag -198.5459031862
|
||
2 ^3Ag -198.5253850702
|
||
3 ^3Ag -198.5015236910
|
||
1 ^1B3u -199.2451867318
|
||
2 ^1B3u -198.6154038172
|
||
3 ^1B3u -198.5714785970
|
||
1 ^3B3u -199.2769882653
|
||
2 ^3B3u -198.6261510684
|
||
3 ^3B3u -198.5903941650
|
||
1 ^1B2u -199.2451867318
|
||
2 ^1B2u -198.6154038172
|
||
3 ^1B2u -198.5714785970
|
||
1 ^3B2u -199.2769882653
|
||
2 ^3B2u -198.6261510684
|
||
3 ^3B2u -198.5903941650
|
||
1 ^1B1g -198.5149532898
|
||
2 ^1B1g -198.5141239342
|
||
3 ^1B1g -198.4262354315
|
||
1 ^3B1g -198.5253847766
|
||
2 ^3B1g -198.5142615378
|
||
3 ^3B1g -198.4393930066
|
||
1 ^1B1u -198.8727730696
|
||
2 ^1B1u -198.5519403929
|
||
3 ^1B1u -198.5117485137
|
||
1 ^3B1u -199.2474172949
|
||
2 ^3B1u -198.5800380330
|
||
3 ^3B1u -198.5622352727
|
||
1 ^1B2g -199.2013499427
|
||
2 ^1B2g -198.6516433766
|
||
3 ^1B2g -198.5405970586
|
||
1 ^3B2g -199.2247348698
|
||
2 ^3B2g -198.6623583787
|
||
3 ^3B2g -198.5509714398
|
||
1 ^1B3g -199.2013499427
|
||
2 ^1B3g -198.6516433766
|
||
3 ^1B3g -198.5405970586
|
||
1 ^3B3g -199.2247348699
|
||
2 ^3B3g -198.6623583787
|
||
3 ^3B3g -198.5509714398
|
||
1 ^1Au -198.5519408184
|
||
2 ^1Au -198.5507518887
|
||
3 ^1Au -198.3905521565
|
||
1 ^3Au -198.5622366239
|
||
2 ^3Au -198.5506087999
|
||
3 ^3Au -198.4014520084
|
||
|
||
|
||
Total SCF energy: -198.6760039984
|
||
Total RSTAR energy: -199.3152693928
|
||
Total CCSD energy: -199.2950527431
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2496617 | 6.79364 | 54794.400 | 0.10 |
|
||
| ^1Ag | 2 | 0.2516082 | 6.84661 | 55221.609 | 0.12 |
|
||
| ^1Ag | 3 | 0.5970909 | 16.24767 | 131046.303 | 13.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7894617 | 21.48235 | 173266.811 | 97.63 |
|
||
| ^3Ag | 2 | 0.8028452 | 21.84653 | 176204.143 | 97.50 |
|
||
| ^3Ag | 3 | 0.8272075 | 22.50946 | 181551.063 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0575229 | 1.56528 | 12624.808 | 84.82 |
|
||
| ^1B3u | 2 | 0.6033308 | 16.41747 | 132415.794 | 14.76 |
|
||
| ^1B3u | 3 | 0.7565511 | 20.58680 | 166043.762 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0315698 | 0.85906 | 6928.760 | 96.82 |
|
||
| ^3B3u | 2 | 0.5313385 | 14.45846 | 116615.318 | 30.03 |
|
||
| ^3B3u | 3 | 0.7237507 | 19.69426 | 158844.909 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0575229 | 1.56528 | 12624.808 | 84.82 |
|
||
| ^1B2u | 2 | 0.6033308 | 16.41747 | 132415.794 | 14.76 |
|
||
| ^1B2u | 3 | 0.7565511 | 20.58680 | 166043.762 | 93.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0315698 | 0.85906 | 6928.760 | 96.82 |
|
||
| ^3B2u | 2 | 0.5313385 | 14.45846 | 116615.318 | 30.03 |
|
||
| ^3B2u | 3 | 0.7237507 | 19.69426 | 158844.909 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2496608 | 6.79362 | 54794.211 | 0.05 |
|
||
| ^1B1g | 2 | 0.7357072 | 20.01961 | 161469.066 | 0.86 |
|
||
| ^1B1g | 3 | 0.8493781 | 23.11275 | 186416.942 | 92.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2470634 | 6.72294 | 54224.144 | 0.19 |
|
||
| ^3B1g | 2 | 0.6532529 | 17.77592 | 143372.433 | 1.48 |
|
||
| ^3B1g | 3 | 0.8272073 | 22.50946 | 181551.014 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4410270 | 12.00096 | 96794.248 | 92.57 |
|
||
| ^1B1u | 2 | 0.7290441 | 19.83830 | 160006.677 | 1.36 |
|
||
| ^1B1u | 3 | 0.7691991 | 20.93097 | 168819.680 | 7.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0445760 | 1.21297 | 9783.296 | 99.52 |
|
||
| ^3B1u | 2 | 0.2555568 | 6.95405 | 56088.233 | 0.22 |
|
||
| ^3B1u | 3 | 0.2564493 | 6.97834 | 56284.114 | 0.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.0896282 | 2.43891 | 19671.123 | 79.53 |
|
||
| ^1B2g | 2 | 0.5696721 | 15.50157 | 125028.575 | 20.32 |
|
||
| ^1B2g | 3 | 0.7147896 | 19.45041 | 156878.183 | 92.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0773252 | 2.10413 | 16970.919 | 95.61 |
|
||
| ^3B2g | 2 | 0.4901849 | 13.33861 | 107583.145 | 39.96 |
|
||
| ^3B2g | 3 | 0.6949735 | 18.91119 | 152529.048 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.0896282 | 2.43891 | 19671.123 | 79.53 |
|
||
| ^1B3g | 2 | 0.5696721 | 15.50157 | 125028.575 | 20.32 |
|
||
| ^1B3g | 3 | 0.7147896 | 19.45041 | 156878.183 | 92.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0773252 | 2.10413 | 16970.919 | 95.61 |
|
||
| ^3B3g | 2 | 0.4901849 | 13.33861 | 107583.145 | 39.96 |
|
||
| ^3B3g | 3 | 0.6949735 | 18.91119 | 152529.048 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2541876 | 6.91680 | 55787.737 | 0.06 |
|
||
| ^1Au | 2 | 0.7290441 | 19.83830 | 160006.677 | 1.36 |
|
||
| ^1Au | 3 | 0.8097118 | 22.03338 | 177711.208 | 92.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2555569 | 6.95406 | 56088.253 | 0.22 |
|
||
| ^3Au | 2 | 0.6450000 | 17.55134 | 141561.136 | 1.66 |
|
||
| ^3Au | 3 | 0.7922156 | 21.55728 | 173871.222 | 97.99 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.0453910828
|
||
2 ^1Ag -199.0434445778
|
||
3 ^1Ag -198.6979618454
|
||
1 ^3Ag -198.5055910580
|
||
2 ^3Ag -198.4922075866
|
||
3 ^3Ag -198.4678452259
|
||
1 ^1B3u -199.2375298857
|
||
2 ^1B3u -198.6917219872
|
||
3 ^1B3u -198.5385016879
|
||
1 ^3B3u -199.2634829903
|
||
2 ^3B3u -198.7637142545
|
||
3 ^3B3u -198.5713020788
|
||
1 ^1B2u -199.2375298857
|
||
2 ^1B2u -198.6917219872
|
||
3 ^1B2u -198.5385016879
|
||
1 ^3B2u -199.2634829903
|
||
2 ^3B2u -198.7637142545
|
||
3 ^3B2u -198.5713020788
|
||
1 ^1B1g -199.0453919473
|
||
2 ^1B1g -198.5593455381
|
||
3 ^1B1g -198.4456746489
|
||
1 ^3B1g -199.0479893631
|
||
2 ^3B1g -198.6417998646
|
||
3 ^3B1g -198.4678454486
|
||
1 ^1B1u -198.8540256947
|
||
2 ^1B1u -198.5660086746
|
||
3 ^1B1u -198.5258536771
|
||
1 ^3B1u -199.2504767664
|
||
2 ^3B1u -199.0394959481
|
||
3 ^3B1u -199.0386034501
|
||
1 ^1B2g -199.2054245098
|
||
2 ^1B2g -198.7253806318
|
||
3 ^1B2g -198.5802631402
|
||
1 ^3B2g -199.2177275444
|
||
2 ^3B2g -198.8048678637
|
||
3 ^3B2g -198.6000792592
|
||
1 ^1B3g -199.2054245098
|
||
2 ^1B3g -198.7253806318
|
||
3 ^1B3g -198.5802631402
|
||
1 ^3B3g -199.2177275444
|
||
2 ^3B3g -198.8048678637
|
||
3 ^3B3g -198.6000792592
|
||
1 ^1Au -199.0408651069
|
||
2 ^1Au -198.5660086713
|
||
3 ^1Au -198.4853408937
|
||
1 ^3Au -199.0394958582
|
||
2 ^3Au -198.6500527421
|
||
3 ^3Au -198.5028371585
|
||
|
||
|
||
Total SCF energy: -198.6760039984
|
||
Total RSTAR energy: -199.2950527431
|
||
Total CC3 energy: -199.3310150785
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1197848 | 3.25951 | 26289.719 | 0.06 |
|
||
| ^1Ag | 2 | 0.1228115 | 3.34187 | 26954.011 | 0.07 |
|
||
| ^1Ag | 3 | 0.4796624 | 13.05228 | 105273.727 | 7.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7793188 | 21.20634 | 171040.710 | 56.43 |
|
||
| ^3Ag | 2 | 0.7879569 | 21.44140 | 172936.553 | 89.07 |
|
||
| ^3Ag | 3 | 0.8005268 | 21.78344 | 175695.329 | 94.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0499018 | 1.35790 | 10952.190 | 76.79 |
|
||
| ^1B3u | 2 | 0.4799382 | 13.05978 | 105334.261 | 20.18 |
|
||
| ^1B3u | 3 | 0.7508350 | 20.43126 | 164789.224 | 84.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0310368 | 0.84455 | 6811.784 | 94.88 |
|
||
| ^3B3u | 2 | 0.4021461 | 10.94295 | 88260.864 | 38.38 |
|
||
| ^3B3u | 3 | 0.7159576 | 19.48220 | 157134.535 | 94.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0499018 | 1.35790 | 10952.190 | 76.79 |
|
||
| ^1B2u | 2 | 0.4799382 | 13.05978 | 105334.261 | 20.18 |
|
||
| ^1B2u | 3 | 0.7508350 | 20.43126 | 164789.224 | 84.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0310368 | 0.84455 | 6811.784 | 94.88 |
|
||
| ^3B2u | 2 | 0.4021461 | 10.94295 | 88260.864 | 38.38 |
|
||
| ^3B2u | 3 | 0.7159576 | 19.48220 | 157134.535 | 94.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.1197833 | 3.25947 | 26289.405 | 0.03 |
|
||
| ^1B1g | 2 | 0.4991441 | 13.58240 | 109549.458 | 0.07 |
|
||
| ^1B1g | 3 | 0.7952681 | 21.64035 | 174541.175 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1156972 | 3.14828 | 25392.599 | 0.11 |
|
||
| ^3B1g | 2 | 0.4183698 | 11.38442 | 91821.552 | 0.22 |
|
||
| ^3B1g | 3 | 0.7818844 | 21.27616 | 171603.789 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4149787 | 11.29215 | 91077.306 | 86.41 |
|
||
| ^1B1u | 2 | 0.4910863 | 13.36314 | 107780.981 | 0.07 |
|
||
| ^1B1u | 3 | 0.5671396 | 15.43265 | 124472.743 | 10.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0648607 | 1.76495 | 14235.272 | 99.45 |
|
||
| ^3B1u | 2 | 0.1270068 | 3.45603 | 27874.770 | 0.12 |
|
||
| ^3B1u | 3 | 0.1280684 | 3.48492 | 28107.772 | 0.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.0713542 | 1.94165 | 15660.430 | 67.31 |
|
||
| ^1B2g | 2 | 0.4549642 | 12.38021 | 99853.107 | 29.50 |
|
||
| ^1B2g | 3 | 0.7117471 | 19.36762 | 156210.426 | 88.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0676034 | 1.83958 | 14837.241 | 91.63 |
|
||
| ^3B2g | 2 | 0.3679785 | 10.01321 | 80761.955 | 54.13 |
|
||
| ^3B2g | 3 | 0.6914578 | 18.81552 | 151757.452 | 96.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.0713542 | 1.94165 | 15660.430 | 67.31 |
|
||
| ^1B3g | 2 | 0.4549642 | 12.38021 | 99853.107 | 29.50 |
|
||
| ^1B3g | 3 | 0.7117471 | 19.36762 | 156210.426 | 88.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0676034 | 1.83958 | 14837.241 | 91.63 |
|
||
| ^3B3g | 2 | 0.3679785 | 10.01321 | 80761.955 | 54.13 |
|
||
| ^3B3g | 3 | 0.6914578 | 18.81552 | 151757.452 | 96.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1256882 | 3.42015 | 27585.370 | 0.03 |
|
||
| ^1Au | 2 | 0.4910832 | 13.36305 | 107780.293 | 0.07 |
|
||
| ^1Au | 3 | 0.7883018 | 21.45078 | 173012.245 | 0.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1270064 | 3.45602 | 27874.678 | 0.12 |
|
||
| ^3Au | 2 | 0.4073951 | 11.08578 | 89412.883 | 0.20 |
|
||
| ^3Au | 3 | 0.7704879 | 20.96604 | 169102.552 | 4.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.2112303038
|
||
2 ^1Ag -199.2082035646
|
||
3 ^1Ag -198.8513526816
|
||
1 ^3Ag -198.5516962552
|
||
2 ^3Ag -198.5430581572
|
||
3 ^3Ag -198.5304882516
|
||
1 ^1B3u -199.2811132286
|
||
2 ^1B3u -198.8510768678
|
||
3 ^1B3u -198.5801801231
|
||
1 ^3B3u -199.2999783075
|
||
2 ^3B3u -198.9288689877
|
||
3 ^3B3u -198.6150574489
|
||
1 ^1B2u -199.2811132286
|
||
2 ^1B2u -198.8510768678
|
||
3 ^1B2u -198.5801801231
|
||
1 ^3B2u -199.2999783075
|
||
2 ^3B2u -198.9288689877
|
||
3 ^3B2u -198.6150574489
|
||
1 ^1B1g -199.2112317346
|
||
2 ^1B1g -198.8318710146
|
||
3 ^1B1g -198.5357469626
|
||
1 ^3B1g -199.2153178831
|
||
2 ^3B1g -198.9126452989
|
||
3 ^3B1g -198.5491306784
|
||
1 ^1B1u -198.9160363351
|
||
2 ^1B1u -198.8399287884
|
||
3 ^1B1u -198.7638755284
|
||
1 ^3B1u -199.2661544065
|
||
2 ^3B1u -199.2040082821
|
||
3 ^3B1u -199.2029466444
|
||
1 ^1B2g -199.2596609086
|
||
2 ^1B2g -198.8760508447
|
||
3 ^1B2g -198.6192679988
|
||
1 ^3B2g -199.2634116336
|
||
2 ^3B2g -198.9630365341
|
||
3 ^3B2g -198.6395572419
|
||
1 ^1B3g -199.2596609086
|
||
2 ^1B3g -198.8760508447
|
||
3 ^1B3g -198.6192679988
|
||
1 ^3B3g -199.2634116336
|
||
2 ^3B3g -198.9630365341
|
||
3 ^3B3g -198.6395572419
|
||
1 ^1Au -199.2053268838
|
||
2 ^1Au -198.8399319242
|
||
3 ^1Au -198.5427132787
|
||
1 ^3Au -199.2040086992
|
||
2 ^3Au -198.9236200050
|
||
3 ^3Au -198.5605271538
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 125898.099 32195.446
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:14:23 2020
|
||
Host name : nazare049.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 34 hours 58 minutes 21 seconds
|
||
Total wall time used in DALTON: 8 hours 56 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 05:14:23 2020
|
||
Host name : nazare049.cluster
|