16333 lines
665 KiB
Plaintext
16333 lines
665 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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|
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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)
|
||
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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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
|
||
| 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 3.300
|
||
|
||
|
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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
|
||
"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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|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
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|
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Symmetry class found: D(oo,h)
|
||
|
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Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 1.65000000 Isotope 1
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||
|
||
The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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||
|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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||
|
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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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||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
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
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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 1.6500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6500000000
|
||
|
||
|
||
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: 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 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 28.967916 0.000000 1.000000 0.000000
|
||
IC 28.967916 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 17446.16 MHz ( 0.581941 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.545454545455 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 2.43 seconds
|
||
Total CPU time used in HERMIT: 2.62 seconds
|
||
Total wall time used in HERMIT: 0.67 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
|
||
-26.383973 -1.666115 -0.796557
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.768033
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.768033
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.382709 -1.513979 -0.627066
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.691967
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.691967
|
||
|
||
**********************************************************************
|
||
*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 -198.627672942 1.64D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002275
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.686907381 2.72D-01 -5.92D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002279
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.689810618 5.21D-02 -2.90D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002547
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.690055763 1.66D-02 -2.45D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002296
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.690071438 3.38D-03 -1.57D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002380
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.690071989 8.57D-04 -5.52D-07 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002345
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.690072028 1.04D-04 -3.93D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002352
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.690072029 9.17D-06 -5.04D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002352
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.690072029 1.07D-06 -7.33D-12 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002352
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -198.690072029 3.04D-07 1.08D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -198.690072029008 3.04D-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 -26.44815026 -1.66340922 -0.64568583 0.44876528 0.67930473
|
||
1.50128017 1.59254574 1.99284696 2.14347107 4.08458071
|
||
4.33638733 5.06238514 5.17779062 5.20086277 5.87445741
|
||
10.94127866 11.82765540 11.83983830 11.91732813 14.15308725
|
||
14.87900724 14.91173681 15.04404425
|
||
|
||
2 B3u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222
|
||
4.48036837 5.12827593 5.21855974 11.79245942 11.87838808
|
||
14.29921468 14.82786502 14.94952904 15.14725960 31.14432611
|
||
33.80856918
|
||
|
||
3 B2u -0.76934508 0.54137465 1.36264981 2.07112435 4.17043222
|
||
4.48036837 5.12827593 5.21855974 11.79245942 11.87838808
|
||
14.29921468 14.82786502 14.94952904 15.14725960 31.14432611
|
||
33.80856918
|
||
|
||
4 B1g 1.50128017 4.33638733 5.20086277 11.83983830 11.91732813
|
||
14.87900724 15.04404425 31.21238734
|
||
|
||
5 B1u -26.44802263 -1.55930815 -0.08846513 0.51484688 0.86253909
|
||
1.64855152 2.01628077 2.28427828 2.95532380 4.59729291
|
||
5.05665621 5.11101060 5.30438888 5.50322943 6.81938178
|
||
11.29591745 11.86905523 11.91747882 12.10910621 14.40510641
|
||
14.86355174 14.90366179
|
||
|
||
6 B2g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266
|
||
4.80338408 5.22276205 5.72144705 11.88170770 11.93062044
|
||
14.30978490 14.87697804 15.16178128 15.54989886 31.49211775
|
||
34.04575722
|
||
|
||
7 B3g -0.71099041 0.65263069 1.96519517 2.21865140 4.50891266
|
||
4.80338408 5.22276205 5.72144705 11.88170770 11.93062044
|
||
14.30978490 14.87697804 15.16178128 15.54989886 31.49211775
|
||
34.04575722
|
||
|
||
8 Au 1.64855152 4.59729291 5.30438888 11.86905523 11.91747882
|
||
14.90366179 15.19418527 31.31794976
|
||
|
||
E(LUMO) : -0.08846513 au (symmetry 5)
|
||
- E(HOMO) : -0.64568583 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.55722070 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.623 0.316
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.690072029008
|
||
@ Nuclear repulsion: 24.545454545455
|
||
@ Electronic energy: -223.235526574463
|
||
|
||
@ Final gradient norm: 0.000000303610
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 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 0.0011 0.0876 -0.0210 -0.0000 0.0648
|
||
2 F :s 0.0038 0.6743 0.1000 0.0490 -0.0242 -0.0000 0.5012
|
||
3 F :s -0.0002 0.0059 0.0004 -0.8703 0.2304 -0.0000 -0.5530
|
||
4 F :s -0.0013 -0.0009 0.0045 0.0554 -0.0466 0.0000 0.6514
|
||
5 F :s -0.0017 -0.0152 0.0332 3.1386 -0.5010 0.0000 0.7752
|
||
6 F :pz -0.0031 -0.0316 0.6234 -0.0495 -0.2964 0.0000 -0.3360
|
||
7 F :pz 0.0016 0.0032 -0.0129 0.1042 0.6099 0.0000 -0.0399
|
||
8 F :pz 0.0020 -0.0113 0.0366 -0.4727 -2.9126 -0.0000 0.1368
|
||
9 F :pz 0.0007 0.0038 0.0212 0.2923 1.2705 -0.0000 0.2307
|
||
10 F :dxx -0.0006 0.0016 0.0006 -0.0321 0.0074 -0.0033 -0.0167
|
||
11 F :dyy -0.0006 0.0016 0.0006 -0.0321 0.0074 0.0033 -0.0167
|
||
12 F :dzz -0.0001 0.0009 -0.0008 -0.0322 0.0092 -0.0000 -0.0259
|
||
13 F :dxx 0.0014 -0.0018 0.0005 -0.0591 0.0128 -0.0292 -0.0248
|
||
14 F :dyy 0.0014 -0.0018 0.0005 -0.0591 0.0128 0.0292 -0.0248
|
||
15 F :dzz -0.0008 0.0013 -0.0023 -0.0616 0.0231 0.0000 -0.0661
|
||
16 F :dxx 0.0001 0.0019 0.0014 -0.5693 0.1284 -0.3658 -0.1538
|
||
17 F :dyy 0.0001 0.0019 0.0014 -0.5693 0.1284 0.3658 -0.1538
|
||
18 F :dzz 0.0001 0.0053 -0.0160 -0.5814 0.1883 -0.0000 -0.6266
|
||
19 F :fxxz -0.0001 -0.0002 0.0002 0.0020 0.0159 -0.0010 -0.0030
|
||
20 F :fyyz -0.0001 -0.0002 0.0002 0.0020 0.0159 0.0010 -0.0030
|
||
21 F :fzzz -0.0001 -0.0001 0.0008 0.0028 0.0124 -0.0000 0.0011
|
||
22 F :fxxz -0.0001 0.0015 -0.0038 0.0528 0.2895 0.0074 -0.0024
|
||
23 F :fyyz -0.0001 0.0015 -0.0038 0.0528 0.2895 -0.0074 -0.0024
|
||
24 F :fzzz -0.0001 0.0000 -0.0002 0.0490 0.3027 0.0000 -0.0216
|
||
25 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 0.0079 -0.0089
|
||
26 F :g500 -0.0003 0.0007 0.0001 -0.0213 0.0061 0.0000 -0.0177
|
||
27 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 0.0072 -0.0122
|
||
28 F :g500 -0.0002 0.0003 0.0001 -0.0106 0.0030 -0.0079 -0.0089
|
||
29 F :g500 -0.0001 0.0004 0.0001 -0.0215 0.0064 -0.0072 -0.0122
|
||
30 F :g500 0.0000 0.0002 -0.0001 -0.0103 0.0017 -0.0000 -0.0027
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.2270 0.0006 -0.1329 -0.0000 0.3880 0.0797
|
||
2 F :s -1.3073 -0.0138 -0.3992 -0.0000 0.8352 0.1977
|
||
3 F :s 2.2409 0.0546 1.4244 0.0000 -5.2976 -1.1967
|
||
4 F :s -2.3666 0.0128 -2.1277 -0.0000 8.5593 1.9030
|
||
5 F :s -3.5214 -0.0333 -0.9222 -0.0000 2.7706 0.6149
|
||
6 F :pz -0.0838 0.7274 0.0116 -0.0000 -0.2122 0.4240
|
||
7 F :pz -0.0565 1.6808 0.4649 0.0000 0.3941 -1.1901
|
||
8 F :pz 0.1537 -7.3054 -3.1322 0.0000 -2.0903 6.3770
|
||
9 F :pz 0.0982 0.8979 0.3688 0.0000 0.2250 -0.7072
|
||
10 F :dxx 0.0755 0.0009 0.0540 -0.0042 -0.1600 -0.0110
|
||
11 F :dyy 0.0755 0.0009 0.0540 0.0042 -0.1600 -0.0110
|
||
12 F :dzz 0.0733 -0.0001 0.0483 0.0000 -0.1724 -0.0824
|
||
13 F :dxx 0.1691 0.0086 0.1003 -0.0047 -0.3892 -0.0793
|
||
14 F :dyy 0.1691 0.0086 0.1003 0.0047 -0.3892 -0.0793
|
||
15 F :dzz 0.1432 -0.0038 0.0937 0.0000 -0.4081 -0.1157
|
||
16 F :dxx 1.3342 0.1275 0.4119 -0.0015 -1.4060 -0.4258
|
||
17 F :dyy 1.3342 0.1275 0.4119 0.0015 -1.4060 -0.4258
|
||
18 F :dzz 1.0511 -0.1499 0.4586 0.0000 -1.3380 -0.1247
|
||
19 F :fxxz 0.0002 0.0340 0.0598 0.0349 0.0235 -0.0592
|
||
20 F :fyyz 0.0002 0.0340 0.0598 -0.0349 0.0235 -0.0592
|
||
21 F :fzzz -0.0012 0.0310 0.0169 -0.0000 0.0209 -0.0628
|
||
22 F :fxxz -0.0248 0.7721 0.1598 -0.3644 0.2879 -0.9816
|
||
23 F :fyyz -0.0248 0.7721 0.1598 0.3644 0.2879 -0.9816
|
||
24 F :fzzz -0.0171 0.7943 0.5957 -0.0000 0.3296 -0.8944
|
||
25 F :g500 0.0246 -0.0011 0.0216 -0.0031 -0.0565 0.0018
|
||
26 F :g500 0.0492 -0.0023 0.0431 0.0000 -0.1129 0.0036
|
||
27 F :g500 0.0554 0.0055 0.0396 -0.0013 -0.1220 -0.0458
|
||
28 F :g500 0.0246 -0.0011 0.0216 0.0031 -0.0565 0.0018
|
||
29 F :g500 0.0554 0.0055 0.0396 0.0013 -0.1220 -0.0458
|
||
30 F :g500 0.0288 0.0027 0.0091 0.0000 -0.0628 -0.0408
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673
|
||
2 F :px -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407
|
||
3 F :px -0.0028 -2.3208 -0.7998 7.0209 -0.5638 0.0000 6.7408
|
||
4 F :px -0.0111 1.1129 0.1647 -0.6956 0.0628 -0.0000 -0.6657
|
||
5 F :dxz -0.0006 -0.0003 0.0062 0.0008 0.0146 -0.0000 -0.0487
|
||
6 F :dxz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052
|
||
7 F :dxz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608
|
||
8 F :fxxx 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713
|
||
9 F :fxyy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713
|
||
10 F :fxzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 -0.0000 -0.0677
|
||
11 F :fxxx -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018
|
||
12 F :fxyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018
|
||
13 F :fxzz 0.0024 0.2404 0.0731 -0.7463 0.5025 -0.0000 -1.0221
|
||
14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316
|
||
15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316
|
||
16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.2087 -0.0006 0.0000 5.3371
|
||
2 F :px 0.3930 0.0438 -0.0000 -2.5358
|
||
3 F :px -2.0876 -0.2279 -0.0000 -5.8889
|
||
4 F :px 0.2419 0.0305 -0.0000 -1.0786
|
||
5 F :dxz -0.1405 0.0132 0.0000 0.0054
|
||
6 F :dxz -0.0440 -0.1103 -0.0000 -0.1800
|
||
7 F :dxz 0.4230 0.0191 -0.0000 -0.0096
|
||
8 F :fxxx 0.0231 0.0058 0.0003 0.0501
|
||
9 F :fxyy 0.0231 0.0058 -0.0009 0.0501
|
||
10 F :fxzz 0.0173 -0.0098 0.0000 0.0297
|
||
11 F :fxxx 0.3023 0.0301 -0.0005 0.5708
|
||
12 F :fxyy 0.3023 0.0301 0.0015 0.5708
|
||
13 F :fxzz 0.3726 0.0201 0.0000 0.5856
|
||
14 F :g500 -0.0895 0.1753 -0.1443 0.0233
|
||
15 F :g500 -0.0895 0.1753 0.4330 0.0233
|
||
16 F :g500 -0.0910 -0.2060 0.0000 0.0216
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7017 -0.3504 0.0913 -0.6985 0.0704 0.0000 0.5673
|
||
2 F :py -0.0047 0.4886 0.1850 -1.6239 0.1359 -0.0000 -1.2407
|
||
3 F :py -0.0028 -2.3208 -0.7998 7.0209 -0.5638 -0.0000 6.7408
|
||
4 F :py -0.0111 1.1129 0.1647 -0.6956 0.0628 0.0000 -0.6657
|
||
5 F :dyz -0.0006 -0.0003 0.0062 0.0008 0.0146 0.0000 -0.0487
|
||
6 F :dyz -0.0018 -0.0015 0.0540 0.0134 -0.0159 -0.0000 -0.0052
|
||
7 F :dyz -0.0054 0.0128 0.6669 0.1032 0.0586 0.0000 0.1608
|
||
8 F :fxxy 0.0001 0.0120 0.0032 -0.0315 0.0126 -0.0413 -0.0713
|
||
9 F :fyyy 0.0001 0.0120 0.0032 -0.0315 0.0126 0.0138 -0.0713
|
||
10 F :fyzz 0.0007 0.0117 0.0043 -0.0339 -0.0430 0.0000 -0.0677
|
||
11 F :fxxy -0.0007 0.2423 0.0872 -0.7626 -0.0593 0.4519 -1.0018
|
||
12 F :fyyy -0.0007 0.2423 0.0872 -0.7626 -0.0593 -0.1506 -1.0018
|
||
13 F :fyzz 0.0024 0.2404 0.0731 -0.7463 0.5025 0.0000 -1.0221
|
||
14 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 -0.0009 -0.0316
|
||
15 F :g500 0.0001 -0.0002 -0.0140 -0.0028 0.0090 0.0003 -0.0316
|
||
16 F :g500 -0.0001 -0.0005 -0.0129 -0.0025 0.0036 0.0000 -0.0312
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.2087 -0.0006 0.0000 5.3371
|
||
2 F :py 0.3930 0.0438 -0.0000 -2.5358
|
||
3 F :py -2.0876 -0.2279 -0.0000 -5.8889
|
||
4 F :py 0.2419 0.0305 -0.0000 -1.0786
|
||
5 F :dyz -0.1405 0.0132 0.0000 0.0054
|
||
6 F :dyz -0.0440 -0.1103 -0.0000 -0.1800
|
||
7 F :dyz 0.4230 0.0191 -0.0000 -0.0096
|
||
8 F :fxxy 0.0231 0.0058 -0.0009 0.0501
|
||
9 F :fyyy 0.0231 0.0058 0.0003 0.0501
|
||
10 F :fyzz 0.0173 -0.0098 0.0000 0.0297
|
||
11 F :fxxy 0.3023 0.0301 0.0015 0.5708
|
||
12 F :fyyy 0.3023 0.0301 -0.0005 0.5708
|
||
13 F :fyzz 0.3726 0.0201 0.0000 0.5856
|
||
14 F :g500 -0.0895 0.1753 0.4330 0.0233
|
||
15 F :g500 -0.0895 0.1753 -0.1443 0.0233
|
||
16 F :g500 -0.0910 -0.2060 0.0000 0.0216
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0066 -0.0083 -0.1488 0.0022 -0.0000 -0.1806 0.0283
|
||
2 F :dxy 0.0585 -0.0095 -0.0398 0.0084 0.0000 3.9940 -0.4532
|
||
3 F :dxy 0.7315 -0.0030 0.4836 -0.0081 0.0000 0.1092 -0.0251
|
||
4 F :fxyz 0.0021 0.0697 -0.0028 0.0052 0.0000 0.0831 0.8088
|
||
5 F :fxyz -0.0147 -0.7289 0.0621 0.0063 -0.0000 -0.0299 -0.3406
|
||
6 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 -0.2041 -0.5051 0.0587
|
||
7 F :g500 -0.0159 -0.0062 -0.0966 -0.0780 0.2041 -0.5051 0.0587
|
||
8 F :g500 -0.0144 -0.0025 -0.0974 0.4619 -0.0000 -0.5091 0.0537
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7866
|
||
2 F :dxy 15.3345
|
||
3 F :dxy -0.4381
|
||
6 F :g500 -1.6361
|
||
7 F :g500 -1.6361
|
||
8 F :g500 -1.6344
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0043 0.0017 0.0532 0.0777 -0.0000 0.1484
|
||
2 F :s 0.0038 0.7046 -0.1213 0.0259 0.1142 -0.0000 0.8877
|
||
3 F :s -0.0001 0.0106 -0.0188 -0.5264 -0.9206 -0.0000 -1.4506
|
||
4 F :s -0.0014 -0.0036 0.0133 0.1169 -0.6948 0.0000 1.8084
|
||
5 F :s -0.0016 -0.0068 -0.0607 1.5615 5.8540 0.0000 1.6312
|
||
6 F :pz -0.0030 0.0499 0.7003 -0.3128 0.1636 0.0000 0.4745
|
||
7 F :pz 0.0016 -0.0007 0.0266 0.4016 -0.4679 0.0000 1.0721
|
||
8 F :pz 0.0017 -0.0044 -0.1284 -1.8706 1.9991 -0.0000 -4.6241
|
||
9 F :pz 0.0006 -0.0049 0.2062 1.1676 -2.1993 0.0000 0.8041
|
||
10 F :dxx -0.0006 0.0021 -0.0013 -0.0199 -0.0278 -0.0033 -0.0483
|
||
11 F :dyy -0.0006 0.0021 -0.0013 -0.0199 -0.0278 0.0033 -0.0483
|
||
12 F :dzz -0.0001 0.0007 -0.0003 -0.0190 -0.0319 -0.0000 -0.0478
|
||
13 F :dxx 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 -0.0339 -0.0918
|
||
14 F :dyy 0.0014 -0.0013 -0.0013 -0.0347 -0.0660 0.0339 -0.0918
|
||
15 F :dzz -0.0008 0.0008 -0.0015 -0.0394 -0.0667 -0.0000 -0.1304
|
||
16 F :dxx 0.0001 0.0042 -0.0089 -0.3174 -0.7717 -0.3786 -0.6600
|
||
17 F :dyy 0.0001 0.0042 -0.0089 -0.3174 -0.7717 0.3786 -0.6600
|
||
18 F :dzz 0.0002 0.0009 -0.0018 -0.3542 -0.7466 -0.0000 -0.9749
|
||
19 F :fxxz -0.0001 -0.0000 0.0009 0.0091 -0.0064 0.0011 0.0202
|
||
20 F :fyyz -0.0001 -0.0000 0.0009 0.0091 -0.0064 -0.0011 0.0202
|
||
21 F :fzzz -0.0001 0.0001 0.0015 0.0089 -0.0071 -0.0000 0.0219
|
||
22 F :fxxz -0.0001 0.0002 0.0151 0.1937 -0.2040 -0.0063 0.5046
|
||
23 F :fyyz -0.0001 0.0002 0.0151 0.1937 -0.2040 0.0063 0.5046
|
||
24 F :fzzz -0.0001 0.0006 0.0154 0.1922 -0.1995 0.0000 0.4942
|
||
25 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 0.0078 -0.0194
|
||
26 F :g500 -0.0003 0.0009 -0.0007 -0.0138 -0.0188 0.0000 -0.0389
|
||
27 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 0.0077 -0.0316
|
||
28 F :g500 -0.0002 0.0004 -0.0004 -0.0069 -0.0094 -0.0078 -0.0194
|
||
29 F :g500 -0.0001 0.0006 -0.0005 -0.0127 -0.0194 -0.0077 -0.0316
|
||
30 F :g500 0.0000 0.0001 0.0001 -0.0054 -0.0117 -0.0000 -0.0117
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.1747 -0.0646 0.0000 0.1765 0.2458
|
||
2 F :s 0.9917 -0.4172 -0.0000 0.2371 0.5835
|
||
3 F :s -1.9576 0.8816 -0.0000 -2.9106 -3.2138
|
||
4 F :s 0.8453 -1.3951 0.0000 4.9218 4.9910
|
||
5 F :s 6.6507 -0.5799 -0.0000 1.1953 2.1272
|
||
6 F :pz -0.1493 0.3508 0.0000 0.3148 -0.5919
|
||
7 F :pz -0.7152 1.8979 0.0000 -0.3567 1.1441
|
||
8 F :pz 2.8674 -7.3366 -0.0000 1.1087 -5.7429
|
||
9 F :pz -1.7804 0.2378 0.0000 0.0239 0.4577
|
||
10 F :dxx -0.0588 0.0235 -0.0081 -0.1123 -0.0962
|
||
11 F :dyy -0.0588 0.0235 0.0081 -0.1123 -0.0962
|
||
12 F :dzz -0.0573 0.0159 -0.0000 -0.0157 -0.1143
|
||
13 F :dxx -0.1708 0.0371 -0.0052 -0.2069 -0.2438
|
||
14 F :dyy -0.1708 0.0371 0.0052 -0.2069 -0.2438
|
||
15 F :dzz -0.0892 0.1305 -0.0000 -0.2602 -0.2258
|
||
16 F :dxx -1.5545 0.2084 0.0150 -0.6067 -0.9263
|
||
17 F :dyy -1.5545 0.2084 -0.0150 -0.6067 -0.9263
|
||
18 F :dzz -0.9480 1.0744 -0.0000 -0.9653 -0.8065
|
||
19 F :fxxz -0.0069 0.0232 -0.0314 -0.0103 0.0569
|
||
20 F :fyyz -0.0069 0.0232 0.0314 -0.0103 0.0569
|
||
21 F :fzzz -0.0105 0.0219 0.0000 0.0013 0.0540
|
||
22 F :fxxz -0.3098 0.7607 0.3692 -0.0438 0.8186
|
||
23 F :fyyz -0.3098 0.7607 -0.3692 -0.0438 0.8186
|
||
24 F :fzzz -0.2881 0.8146 0.0000 -0.2628 0.8835
|
||
25 F :g500 -0.0172 0.0149 -0.0058 -0.0501 -0.0328
|
||
26 F :g500 -0.0344 0.0298 -0.0000 -0.1003 -0.0655
|
||
27 F :g500 -0.0443 0.0060 -0.0048 -0.0332 -0.0799
|
||
28 F :g500 -0.0172 0.0149 0.0058 -0.0501 -0.0328
|
||
29 F :g500 -0.0443 0.0060 0.0048 -0.0332 -0.0799
|
||
30 F :g500 -0.0290 -0.0038 -0.0000 0.0100 -0.0427
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845
|
||
2 F :px -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528
|
||
3 F :px -0.0075 -2.6266 1.5140 7.4118 -0.0000 -1.8633 7.3941
|
||
4 F :px -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823
|
||
5 F :dxz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436
|
||
6 F :dxz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107
|
||
7 F :dxz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169
|
||
8 F :fxxx 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676
|
||
9 F :fxyy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676
|
||
10 F :fxzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775
|
||
11 F :fxxx 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045
|
||
12 F :fxyy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045
|
||
13 F :fxzz 0.0012 0.2736 -0.1313 -0.8144 0.0000 0.6826 -0.9595
|
||
14 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270
|
||
15 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270
|
||
16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0641 -0.0000 -0.0663 5.2989
|
||
2 F :px -0.2766 0.0000 0.1123 -2.4498
|
||
3 F :px 1.3203 0.0000 -0.2761 -6.0433
|
||
4 F :px 0.0384 0.0000 0.0417 -1.0133
|
||
5 F :dxz 0.1481 0.0000 0.0008 -0.0091
|
||
6 F :dxz 0.0007 -0.0000 -0.1507 0.1492
|
||
7 F :dxz -0.7140 -0.0000 0.0577 0.0112
|
||
8 F :fxxx -0.0079 0.0007 0.0083 0.0507
|
||
9 F :fxyy -0.0079 -0.0022 0.0083 0.0507
|
||
10 F :fxzz -0.0256 0.0000 -0.0287 0.0125
|
||
11 F :fxxx -0.2598 -0.0003 0.0405 0.5903
|
||
12 F :fxyy -0.2598 0.0009 0.0405 0.5903
|
||
13 F :fxzz 0.0937 -0.0000 0.0242 0.5966
|
||
14 F :g500 0.0886 -0.1443 -0.1495 -0.0208
|
||
15 F :g500 0.0886 0.4330 -0.1495 -0.0208
|
||
16 F :g500 0.1012 0.0000 0.2319 -0.0156
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7352 -0.3094 -0.0765 -0.6840 0.0000 -0.2223 0.5845
|
||
2 F :py -0.0028 0.5648 -0.3503 -1.7463 -0.0000 0.3162 -1.4528
|
||
3 F :py -0.0075 -2.6266 1.5140 7.4118 0.0000 -1.8633 7.3941
|
||
4 F :py -0.0022 1.5074 -0.5088 -0.9196 -0.0000 0.2200 -0.8823
|
||
5 F :dyz -0.0001 0.0015 0.0055 0.0001 0.0000 -0.0674 -0.0436
|
||
6 F :dyz -0.0006 0.0038 0.0867 -0.0135 0.0000 -0.0024 -0.0107
|
||
7 F :dyz 0.0020 0.0086 0.8496 -0.1178 -0.0000 0.1407 0.1169
|
||
8 F :fxxy 0.0001 0.0127 -0.0052 -0.0316 -0.0408 0.0295 -0.0676
|
||
9 F :fyyy 0.0001 0.0127 -0.0052 -0.0316 0.0136 0.0295 -0.0676
|
||
10 F :fyzz 0.0008 0.0117 -0.0097 -0.0305 0.0000 -0.0069 -0.0775
|
||
11 F :fxxy 0.0002 0.2711 -0.1651 -0.7941 0.4526 0.1957 -1.1045
|
||
12 F :fyyy 0.0002 0.2711 -0.1651 -0.7941 -0.1509 0.1957 -1.1045
|
||
13 F :fyzz 0.0012 0.2736 -0.1313 -0.8144 -0.0000 0.6826 -0.9595
|
||
14 F :g500 0.0000 -0.0000 -0.0166 0.0031 -0.0002 -0.0461 -0.0270
|
||
15 F :g500 0.0000 -0.0000 -0.0166 0.0031 0.0001 -0.0461 -0.0270
|
||
16 F :g500 0.0001 0.0003 -0.0164 0.0030 0.0000 -0.0420 -0.0261
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0641 0.0000 -0.0663 5.2989
|
||
2 F :py -0.2766 -0.0000 0.1123 -2.4498
|
||
3 F :py 1.3203 -0.0000 -0.2761 -6.0433
|
||
4 F :py 0.0384 -0.0000 0.0417 -1.0133
|
||
5 F :dyz 0.1481 0.0000 0.0008 -0.0091
|
||
6 F :dyz 0.0007 -0.0000 -0.1507 0.1492
|
||
7 F :dyz -0.7140 -0.0000 0.0577 0.0112
|
||
8 F :fxxy -0.0079 -0.0022 0.0083 0.0507
|
||
9 F :fyyy -0.0079 0.0007 0.0083 0.0507
|
||
10 F :fyzz -0.0256 0.0000 -0.0287 0.0125
|
||
11 F :fxxy -0.2598 0.0009 0.0405 0.5903
|
||
12 F :fyyy -0.2598 -0.0003 0.0405 0.5903
|
||
13 F :fyzz 0.0937 0.0000 0.0242 0.5966
|
||
14 F :g500 0.0886 0.4330 -0.1495 -0.0208
|
||
15 F :g500 0.0886 -0.1443 -0.1495 -0.0208
|
||
16 F :g500 0.1012 0.0000 0.2319 -0.0156
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0066 -0.0162 -0.1542 -0.0055 -0.0000 -0.1873 0.0438
|
||
2 F :dxy 0.0678 -0.0104 -0.0270 -0.0128 0.0000 3.9869 -0.7494
|
||
3 F :dxy 0.7573 0.0300 0.5348 0.0113 0.0000 0.1227 -0.0380
|
||
4 F :fxyz -0.0021 -0.0627 0.0074 -0.0127 -0.0000 -0.1416 -0.8066
|
||
5 F :fxyz 0.0125 0.7383 -0.1056 -0.0020 0.0000 0.0569 0.3625
|
||
6 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 -0.2041 -0.5058 0.0971
|
||
7 F :g500 -0.0155 -0.0116 -0.0984 -0.0766 0.2041 -0.5058 0.0971
|
||
8 F :g500 -0.0154 -0.0096 -0.1032 0.4635 -0.0000 -0.5024 0.0859
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7905
|
||
2 F :dxy 15.3406
|
||
3 F :dxy -0.4623
|
||
6 F :g500 -1.6345
|
||
7 F :g500 -1.6345
|
||
8 F :g500 -1.6367
|
||
|
||
Total CPU time used in SIRIUS : 0.67 seconds
|
||
Total wall time used in SIRIUS : 0.33 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:17:47 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 -26.4482
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4480
|
||
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 : -199.3042776955923046
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3042514146098370
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3170223738057985
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3211149311842121
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3210608904366836
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3210409582101192
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3210569745072860
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3210578627398206
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3210575617199538
|
||
Iter. 9: Coupled cluster CC2 energy : -199.3210575408375291
|
||
Iter. 10: Coupled cluster CC2 energy : -199.3210575505786721
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.321057550579
|
||
Final 2-norm of the CC vector function: 6.14708688D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6900720290
|
||
|
||
Total MP2 energy: -199.3042776956
|
||
|
||
Total CC2 energy: -199.3210575506
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
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 0.8108807158 22.0651867057
|
||
2 0.8225122456 22.3816967317
|
||
3 0.8509789809 23.1563160046
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.510176834791963
|
||
@@ 1 2 -198.498545305004200
|
||
@@ 1 3 -198.470078569650752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8732 %
|
||
|
||
Double Excitation Contribution : 10.1268 %
|
||
|
||
||T1||/||T2|| : 2.9791
|
||
|
||
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 | | 0.663267 |
|
||
| 3 3 | 1 1 | 70 | | -0.663368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.068188 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.068213 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.178220 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.178249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.189603
|
||
|
||
Printed all double excitations greater than 0.063645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0112 %
|
||
|
||
Double Excitation Contribution : 12.9888 %
|
||
|
||
||T1||/||T2|| : 2.5882
|
||
|
||
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 | | -0.574030 |
|
||
| 3 3 | 1 1 | 70 | | -0.573970 |
|
||
| 6 6 | 1 1 | 113 | | 0.262303 |
|
||
| 7 7 | 1 1 | 128 | | 0.262300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.089327 |
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.094386 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.094380 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.183491 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.183477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.186560
|
||
|
||
Printed all double excitations greater than 0.072080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9357 %
|
||
|
||
Double Excitation Contribution : 5.0643 %
|
||
|
||
||T1||/||T2|| : 4.3297
|
||
|
||
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 | | 0.949458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 2 | 55 28 | 1513 | -0.045135 |
|
||
| 3 1 3 1 | 1 1 1 2 | 70 28 | 2443 | -0.045135 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.105244 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.085930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.194870
|
||
|
||
Printed all double excitations greater than 0.045008
|
||
|
||
--------------------------
|
||
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 0.7777574832 21.1638576964
|
||
2 0.7998021636 21.7637239645
|
||
3 0.8177084261 22.2509781550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.543300067420802
|
||
@@ 1 2 -198.521255387022705
|
||
@@ 1 3 -198.503349124454360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9053 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3135 % / 1.7812 %
|
||
|
||
||T1||/||T2|| : 5.5958
|
||
|
||
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 | | 0.664218 |
|
||
| 3 3 | 1 1 | 70 | | 0.664218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.067189 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.067189 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.079677 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.079677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.196881
|
||
|
||
|
||
Printed all double excitations greater than 0.035184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9206 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6802 % / 2.3992 %
|
||
|
||
||T1||/||T2|| : 4.8491
|
||
|
||
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 | | 0.690629 |
|
||
| 3 3 | 1 1 | 70 | | -0.690629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.079479 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.079479 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.087055 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.087055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.195878
|
||
|
||
|
||
Printed all double excitations greater than 0.040395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2510 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3798 % / 1.3067 %
|
||
|
||
||T1||/||T2|| : 7.6351
|
||
|
||
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 | | 0.609389 |
|
||
| 5 5 | 1 1 | 85 | | -0.747118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.059877 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.036601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.198306
|
||
|
||
|
||
Printed all double excitations greater than 0.025973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0777189111 2.1148391507
|
||
2 0.7100921025 19.3225890257
|
||
3 0.7460312814 20.3005438300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.243338639464696
|
||
@@ 2 2 -198.610965448075234
|
||
@@ 2 3 -198.575026269210497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2033 %
|
||
|
||
Double Excitation Contribution : 7.7967 %
|
||
|
||
||T1||/||T2|| : 3.4389
|
||
|
||
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 | | 0.954609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.224754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.192045
|
||
|
||
Printed all double excitations greater than 0.055845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1994 %
|
||
|
||
Double Excitation Contribution : 12.8006 %
|
||
|
||
||T1||/||T2|| : 2.6100
|
||
|
||
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 | | 0.828576 |
|
||
| 5 6 | 2 1 | 82 | | -0.419315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.157443 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.252085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.186761
|
||
|
||
Printed all double excitations greater than 0.071556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3356 %
|
||
|
||
Double Excitation Contribution : 6.6644 %
|
||
|
||
||T1||/||T2|| : 3.7423
|
||
|
||
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 | | 0.462652 |
|
||
| 5 6 | 2 1 | 82 | | 0.842853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.158555 |
|
||
| 5 1 2 5 | 9 16 1 1 | 39 102 | 37971 | -0.062559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.193221
|
||
|
||
Printed all double excitations greater than 0.051631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0441824046 1.2022643861
|
||
2 0.6989372799 19.0190508629
|
||
3 0.7274363105 19.7945489328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.276875146007029
|
||
@@ 2 2 -198.622120270646207
|
||
@@ 2 3 -198.593621240095331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3528 % / 1.5935 %
|
||
|
||
||T1||/||T2|| : 7.0978
|
||
|
||
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 | | 0.982471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.094633 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5239 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8446 % / 2.6316 %
|
||
|
||
||T1||/||T2|| : 4.6196
|
||
|
||
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 | | 0.964574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.112924 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.123915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.195473
|
||
|
||
|
||
Printed all double excitations greater than 0.042314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3209 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4566 % / 2.2224 %
|
||
|
||
||T1||/||T2|| : 5.1167
|
||
|
||
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 | | 0.966368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.099249 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.105146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
|
||
Printed all double excitations greater than 0.038362
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0777189111 2.1148391507
|
||
2 0.7100921025 19.3225890257
|
||
3 0.7460312814 20.3005438300
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.243338639464696
|
||
@@ 3 2 -198.610965448075234
|
||
@@ 3 3 -198.575026269210497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2033 %
|
||
|
||
Double Excitation Contribution : 7.7967 %
|
||
|
||
||T1||/||T2|| : 3.4389
|
||
|
||
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 | | 0.954609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.224754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.192045
|
||
|
||
Printed all double excitations greater than 0.055845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.1994 %
|
||
|
||
Double Excitation Contribution : 12.8006 %
|
||
|
||
||T1||/||T2|| : 2.6100
|
||
|
||
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 | | 0.828576 |
|
||
| 5 7 | 2 1 | 90 | | -0.419315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.157443 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.252085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.186761
|
||
|
||
Printed all double excitations greater than 0.071556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3356 %
|
||
|
||
Double Excitation Contribution : 6.6644 %
|
||
|
||
||T1||/||T2|| : 3.7423
|
||
|
||
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 | | 0.462652 |
|
||
| 5 7 | 2 1 | 90 | | 0.842853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.158555 |
|
||
| 7 1 1 5 | 8 26 2 1 | 23 112 | 39115 | -0.062559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.193221
|
||
|
||
Printed all double excitations greater than 0.051631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0441824046 1.2022643861
|
||
2 0.6989372799 19.0190508629
|
||
3 0.7274363105 19.7945489328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.276875146007058
|
||
@@ 3 2 -198.622120270646207
|
||
@@ 3 3 -198.593621240095331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.2023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3528 % / 1.5935 %
|
||
|
||
||T1||/||T2|| : 7.0978
|
||
|
||
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 | | 0.982471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.094633 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198044
|
||
|
||
|
||
Printed all double excitations greater than 0.027902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5239 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8446 % / 2.6316 %
|
||
|
||
||T1||/||T2|| : 4.6196
|
||
|
||
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 | | 0.964574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.112924 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.123915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.195473
|
||
|
||
|
||
Printed all double excitations greater than 0.042314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3209 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4566 % / 2.2224 %
|
||
|
||
||T1||/||T2|| : 5.1167
|
||
|
||
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 | | 0.966368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.099249 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.105146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196286
|
||
|
||
|
||
Printed all double excitations greater than 0.038362
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8108816601 22.0652124009
|
||
2 0.8118066868 22.0903836580
|
||
3 0.8918247907 24.2677870271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.510175890513295
|
||
@@ 4 2 -198.509250863805619
|
||
@@ 4 3 -198.429232759902192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3225 %
|
||
|
||
Double Excitation Contribution : 10.6775 %
|
||
|
||
||T1||/||T2|| : 2.8923
|
||
|
||
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 | | 0.661281 |
|
||
| 3 2 | 1 1 | 17 | | 0.661281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.067990 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.067990 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.177684 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.177684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.189021
|
||
|
||
Printed all double excitations greater than 0.065353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5820 %
|
||
|
||
Double Excitation Contribution : 10.4180 %
|
||
|
||
||T1||/||T2|| : 2.9324
|
||
|
||
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 | | 0.663256 |
|
||
| 3 2 | 1 1 | 17 | | -0.663256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.066334 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.066334 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.177385 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.177385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.189296
|
||
|
||
Printed all double excitations greater than 0.064554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2976 %
|
||
|
||
Double Excitation Contribution : 7.7024 %
|
||
|
||
||T1||/||T2|| : 3.4616
|
||
|
||
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 | | -0.664567 |
|
||
| 7 6 | 1 1 | 55 | | -0.664567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.144692 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | -0.144692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.192143
|
||
|
||
Printed all double excitations greater than 0.055506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7998028346 21.7637422246
|
||
2 0.8116599036 22.0863894855
|
||
3 0.8791918023 23.9240259262
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.521254715973896
|
||
@@ 4 2 -198.509397646949481
|
||
@@ 4 3 -198.441865748295498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9206 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6802 % / 2.3992 %
|
||
|
||
||T1||/||T2|| : 4.8491
|
||
|
||
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 | | 0.690629 |
|
||
| 3 2 | 1 1 | 17 | | 0.690629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.079479 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.079479 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.087054 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.087054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.195878
|
||
|
||
|
||
Printed all double excitations greater than 0.040395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2597 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9586 % / 2.7816 %
|
||
|
||
||T1||/||T2|| : 4.4828
|
||
|
||
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 | | 0.684089 |
|
||
| 3 2 | 1 1 | 17 | | -0.684089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.083700 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.083700 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.091419 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.091419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.195202
|
||
|
||
|
||
Printed all double excitations greater than 0.043544
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2849 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5302 % / 2.1849 %
|
||
|
||
||T1||/||T2|| : 5.0909
|
||
|
||
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 | | 0.690892 |
|
||
| 7 6 | 1 1 | 55 | | 0.690892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.071810 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.078045 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.071810 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.078045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.196250
|
||
|
||
|
||
Printed all double excitations greater than 0.038549
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4490459718 12.2191624667
|
||
2 0.7671623549 20.8755495896
|
||
3 0.8099502683 22.0398679421
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.872011578773254
|
||
@@ 5 2 -198.553895195717075
|
||
@@ 5 3 -198.511107282264305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3386 %
|
||
|
||
Double Excitation Contribution : 3.6614 %
|
||
|
||
||T1||/||T2|| : 5.1295
|
||
|
||
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 | | 0.224623 |
|
||
| 3 7 | 1 1 | 129 | | 0.224623 |
|
||
| 5 1 | 1 2 | 29 | | 0.910050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.040632 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.044348 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.058417 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.056714 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.045496 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.045496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.196304
|
||
|
||
Printed all double excitations greater than 0.038270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0577 %
|
||
|
||
Double Excitation Contribution : 8.9423 %
|
||
|
||
||T1||/||T2|| : 3.1911
|
||
|
||
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 | | -0.673023 |
|
||
| 3 7 | 1 1 | 129 | | 0.673022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.157603 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.157602 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.074145 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.074145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
Printed all single excitations greater than 0.190848
|
||
|
||
Printed all double excitations greater than 0.059807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0452 %
|
||
|
||
Double Excitation Contribution : 10.9548 %
|
||
|
||
||T1||/||T2|| : 2.8510
|
||
|
||
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 | | 0.582471 |
|
||
| 3 7 | 1 1 | 129 | | 0.582469 |
|
||
| 5 1 | 1 2 | 29 | | -0.200177 |
|
||
| 5 1 | 2 2 | 30 | | -0.282000 |
|
||
| 6 2 | 1 1 | 57 | | -0.198968 |
|
||
| 7 3 | 1 1 | 72 | | -0.198969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.166194 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.166194 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.083254 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.083254 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.068861 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.068861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.188728
|
||
|
||
Printed all double excitations greater than 0.066196
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0842727418 2.2931779553
|
||
2 0.7378317504 20.0774232426
|
||
3 0.7563526626 20.5814029006
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.236784808788485
|
||
@@ 5 2 -198.583225800173295
|
||
@@ 5 3 -198.564704887966570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1166 % / 0.3678 %
|
||
|
||
||T1||/||T2|| : 14.3330
|
||
|
||
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 | | 0.987037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.017598 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.017242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199515
|
||
|
||
|
||
Printed all double excitations greater than 0.013920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9397 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3482 % / 1.7121 %
|
||
|
||
||T1||/||T2|| : 5.6282
|
||
|
||
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 | | 0.684419 |
|
||
| 3 7 | 1 1 | 129 | | 0.684480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.074760 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.074765 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.066990 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.066995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.196916
|
||
|
||
|
||
Printed all double excitations greater than 0.034988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4392 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4555 % / 2.1053 %
|
||
|
||
||T1||/||T2|| : 5.2042
|
||
|
||
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 | | -0.692254 |
|
||
| 3 7 | 1 1 | 129 | | 0.692247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.078325 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.078327 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.072092 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.072090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.196407
|
||
|
||
|
||
Printed all double excitations greater than 0.037740
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1284714916 3.4958871190
|
||
2 0.6670265303 18.1507151934
|
||
3 0.7838018806 21.3283341177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.192586058939952
|
||
@@ 6 2 -198.654031020307855
|
||
@@ 6 3 -198.537255669972808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7456 %
|
||
|
||
Double Excitation Contribution : 9.2544 %
|
||
|
||
||T1||/||T2|| : 3.1314
|
||
|
||
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 | | 0.947380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.251015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.190521
|
||
|
||
Printed all double excitations greater than 0.060842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5334 %
|
||
|
||
Double Excitation Contribution : 9.4666 %
|
||
|
||
||T1||/||T2|| : 3.0925
|
||
|
||
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 | | 0.941648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | -0.087850 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.222096 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.064158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.190298
|
||
|
||
Printed all double excitations greater than 0.061536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8738 %
|
||
|
||
Double Excitation Contribution : 10.1262 %
|
||
|
||
||T1||/||T2|| : 2.9792
|
||
|
||
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 | | 0.932983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.232679 |
|
||
| 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | -0.071476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.189604
|
||
|
||
Printed all double excitations greater than 0.063643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
3 8.72557041D-01 8.72693278D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.10390326
|
||
2 0.65690127
|
||
3 0.87255704
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00872693
|
||
==== 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 0.1038127091 2.8248875123
|
||
2 0.6559093402 17.8482010630
|
||
3 0.7739929410 21.0614192924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.217244841512269
|
||
@@ 6 2 -198.665148210382881
|
||
@@ 6 3 -198.547064609615262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3333 % / 1.8295 %
|
||
|
||
||T1||/||T2|| : 6.7258
|
||
|
||
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 | | 0.981871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.104832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197825
|
||
|
||
|
||
Printed all double excitations greater than 0.029413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2541 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5270 % / 2.2189 %
|
||
|
||
||T1||/||T2|| : 5.0691
|
||
|
||
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 | | 0.971925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.109555 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.100865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.196218
|
||
|
||
|
||
Printed all double excitations greater than 0.038709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5574 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7835 % / 2.6591 %
|
||
|
||
||T1||/||T2|| : 4.6378
|
||
|
||
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 | | 0.969398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.112389 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.120388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.195507
|
||
|
||
|
||
Printed all double excitations greater than 0.042155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1284714916 3.4958871190
|
||
2 0.6670265303 18.1507151934
|
||
3 0.7838018806 21.3283341177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.192586058939952
|
||
@@ 7 2 -198.654031020307826
|
||
@@ 7 3 -198.537255669972808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7456 %
|
||
|
||
Double Excitation Contribution : 9.2544 %
|
||
|
||
||T1||/||T2|| : 3.1314
|
||
|
||
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 | | 0.947380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.251015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.190521
|
||
|
||
Printed all double excitations greater than 0.060842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5334 %
|
||
|
||
Double Excitation Contribution : 9.4666 %
|
||
|
||
||T1||/||T2|| : 3.0925
|
||
|
||
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 | | 0.941648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | -0.087850 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.222096 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.064158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.190298
|
||
|
||
Printed all double excitations greater than 0.061536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8738 %
|
||
|
||
Double Excitation Contribution : 10.1262 %
|
||
|
||
||T1||/||T2|| : 2.9792
|
||
|
||
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 | | 0.932983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.232679 |
|
||
| 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | -0.071476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.189604
|
||
|
||
Printed all double excitations greater than 0.063643
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
3 8.72557041D-01 8.72693278D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.10390326
|
||
2 0.65690127
|
||
3 0.87255704
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00872693
|
||
==== 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 0.1038127125 2.8248876066
|
||
2 0.6559093434 17.8482011501
|
||
3 0.7739928546 21.0614169434
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.217244838044735
|
||
@@ 7 2 -198.665148207182483
|
||
@@ 7 3 -198.547064695939184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3333 % / 1.8295 %
|
||
|
||
||T1||/||T2|| : 6.7258
|
||
|
||
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 | | 0.981871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.104832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197825
|
||
|
||
|
||
Printed all double excitations greater than 0.029413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2541 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5270 % / 2.2189 %
|
||
|
||
||T1||/||T2|| : 5.0691
|
||
|
||
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 | | 0.971925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.109555 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.100865 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.196218
|
||
|
||
|
||
Printed all double excitations greater than 0.038709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5573 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7835 % / 2.6591 %
|
||
|
||
||T1||/||T2|| : 4.6378
|
||
|
||
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 | | 0.969398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.112389 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.120388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.195507
|
||
|
||
|
||
Printed all double excitations greater than 0.042155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
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 0.7671622035 20.8755454700
|
||
2 0.7684055302 20.9093781117
|
||
3 0.9342300467 25.4216927414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.553895347106760
|
||
@@ 8 2 -198.552652020364718
|
||
@@ 8 3 -198.386827503871842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0576 %
|
||
|
||
Double Excitation Contribution : 8.9424 %
|
||
|
||
||T1||/||T2|| : 3.1910
|
||
|
||
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 | | 0.673223 |
|
||
| 3 6 | 1 1 | 55 | | 0.672821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.157555 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.157650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.190848
|
||
|
||
Printed all double excitations greater than 0.059808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2072 %
|
||
|
||
Double Excitation Contribution : 8.7928 %
|
||
|
||
||T1||/||T2|| : 3.2207
|
||
|
||
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 | | -0.673434 |
|
||
| 3 6 | 1 1 | 55 | | 0.673562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.157718 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | -0.157687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.191005
|
||
|
||
Printed all double excitations greater than 0.059305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6573 %
|
||
|
||
Double Excitation Contribution : 9.3427 %
|
||
|
||
||T1||/||T2|| : 3.1151
|
||
|
||
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 | | -0.667763 |
|
||
| 7 2 | 1 1 | 17 | | -0.668220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | -0.167129 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | -0.167010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.190428
|
||
|
||
Printed all double excitations greater than 0.061132
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
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 0.7563518311 20.5813802744
|
||
2 0.7685364980 20.9129419261
|
||
3 0.9238089135 25.1381192823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.564705719462268
|
||
@@ 8 2 -198.552521052591544
|
||
@@ 8 3 -198.397248637062404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4393 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4555 % / 2.1053 %
|
||
|
||
||T1||/||T2|| : 5.2042
|
||
|
||
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 | | 0.692260 |
|
||
| 3 6 | 1 1 | 55 | | 0.692241 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.078323 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.078326 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.072089 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.072091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.196407
|
||
|
||
|
||
Printed all double excitations greater than 0.037740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0819 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5994 % / 2.3187 %
|
||
|
||
||T1||/||T2|| : 4.9520
|
||
|
||
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 | | 0.691319 |
|
||
| 3 6 | 1 1 | 55 | | -0.691293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.080922 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.080924 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.074571 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.074573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.196043
|
||
|
||
|
||
Printed all double excitations greater than 0.039588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7445 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7593 % / 2.4961 %
|
||
|
||
||T1||/||T2|| : 4.7433
|
||
|
||
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 | | 0.689410 |
|
||
| 7 2 | 1 1 | 17 | | 0.689409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.079303 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.086909 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.079303 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.086909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.195698
|
||
|
||
|
||
Printed all double excitations greater than 0.041258
|
||
|
||
|
||
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 : -199.3210575505786721
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2776547881072418
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2907314650834110
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3011860274411617
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3022753217392449
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3025081135824337
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3025675086223316
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3025585097652197
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3025315805151081
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3025256895602979
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3025245297195340
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3025232580752686
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3025236452270406
|
||
Iter. 13: Coupled cluster CCSD energy : -199.3025234084586543
|
||
Iter. 14: Coupled cluster CCSD energy : -199.3025235071211796
|
||
Iter. 15: Coupled cluster CCSD energy : -199.3025235091709249
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.302523509171
|
||
Final 2-norm of the CC vector function: 3.90770292D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6900720290
|
||
|
||
Total RSTAR energy: -199.3210575506
|
||
|
||
Total CCSD energy: -199.3025235092
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.2715301313 7.3887107269
|
||
2 0.2738462402 7.4517352553
|
||
3 0.6248390771 17.0027361953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.030993377890070
|
||
@@ 1 2 -199.028677269015049
|
||
@@ 1 3 -198.677684432111761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1074 %
|
||
|
||
Double Excitation Contribution : 99.8926 %
|
||
|
||
||T1||/||T2|| : 0.0328
|
||
|
||
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 | | -0.015370 |
|
||
| 3 3 | 1 1 | 70 | | 0.015370 |
|
||
| 6 6 | 1 1 | 113 | | 0.014833 |
|
||
| 7 7 | 1 1 | 128 | | -0.014833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.546594 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546596 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.421962 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.421964 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.006556
|
||
|
||
Printed all double excitations greater than 0.199893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1323 %
|
||
|
||
Double Excitation Contribution : 99.8677 %
|
||
|
||
||T1||/||T2|| : 0.0364
|
||
|
||
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 | | 0.015406 |
|
||
| 3 3 | 1 1 | 70 | | 0.015406 |
|
||
| 5 5 | 1 1 | 85 | | 0.014698 |
|
||
| 6 6 | 1 1 | 113 | | -0.015164 |
|
||
| 7 7 | 1 1 | 128 | | -0.015164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.541036 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.541036 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.428744 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.428744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.007276
|
||
|
||
Printed all double excitations greater than 0.199868
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9481 %
|
||
|
||
Double Excitation Contribution : 85.0519 %
|
||
|
||
||T1||/||T2|| : 0.4192
|
||
|
||
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 | | 0.182996 |
|
||
| 1 1 | 4 2 | 31 | | 0.127354 |
|
||
| 5 5 | 1 1 | 85 | | 0.287995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.856523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9307
|
||
|
||
Printed all single excitations greater than 0.077326
|
||
|
||
Printed all double excitations greater than 0.184447
|
||
|
||
--------------------------
|
||
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 0.7932912502 21.5865529993
|
||
2 0.8074095033 21.9707302101
|
||
3 0.8315428976 22.6274332726
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.509232258982763
|
||
@@ 1 2 -198.495114005831311
|
||
@@ 1 3 -198.470980611609832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3289 % / 1.9068 %
|
||
|
||
||T1||/||T2|| : 6.6128
|
||
|
||
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 | | 0.507203 |
|
||
| 3 3 | 1 1 | 70 | | 0.507203 |
|
||
| 5 5 | 1 1 | 85 | | 0.526893 |
|
||
| 6 6 | 1 1 | 113 | | 0.261157 |
|
||
| 7 7 | 1 1 | 128 | | 0.261157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.033826 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.033826 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | 0.062150 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.052588 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.052588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197752
|
||
|
||
|
||
Printed all double excitations greater than 0.029904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3428 % / 2.0136 %
|
||
|
||
||T1||/||T2|| : 6.4372
|
||
|
||
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 | | 0.577928 |
|
||
| 2 2 | 1 1 | 55 | | 0.360953 |
|
||
| 3 3 | 1 1 | 70 | | 0.360953 |
|
||
| 5 5 | 1 1 | 85 | | -0.543518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.079468 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.055458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
|
||
Printed all single excitations greater than 0.197630
|
||
|
||
|
||
Printed all double excitations greater than 0.030701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3367 % / 1.8014 %
|
||
|
||
||T1||/||T2|| : 6.7653
|
||
|
||
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 | | 0.647543 |
|
||
| 3 3 | 1 1 | 70 | | -0.647543 |
|
||
| 6 6 | 1 1 | 113 | | 0.257577 |
|
||
| 7 7 | 1 1 | 128 | | -0.257577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | -0.029704 |
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.038683 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.029704 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.038683 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.063438 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.063438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029245
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0665778836 1.8116763693
|
||
2 0.6290452204 17.1171911774
|
||
3 0.7595258576 20.6677499279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.235945625615443
|
||
@@ 2 2 -198.673478288783258
|
||
@@ 2 3 -198.542997651593708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2136 %
|
||
|
||
Double Excitation Contribution : 13.7864 %
|
||
|
||
||T1||/||T2|| : 2.5007
|
||
|
||
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 | | 0.922528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.336893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.185703
|
||
|
||
Printed all double excitations greater than 0.074260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.3518 %
|
||
|
||
Double Excitation Contribution : 86.6482 %
|
||
|
||
||T1||/||T2|| : 0.3925
|
||
|
||
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 | | -0.122200 |
|
||
| 5 6 | 1 1 | 81 | | 0.320683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.887111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.073080
|
||
|
||
Printed all double excitations greater than 0.186170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4810 %
|
||
|
||
Double Excitation Contribution : 6.5190 %
|
||
|
||
||T1||/||T2|| : 3.7868
|
||
|
||
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 | | 0.817294 |
|
||
| 5 6 | 2 1 | 82 | | 0.510057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.075530 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.138337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193371
|
||
|
||
Printed all double excitations greater than 0.051065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0382719002 1.0414313800
|
||
2 0.5590220057 15.2117625777
|
||
3 0.7266434587 19.7729743384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.264251609001008
|
||
@@ 2 2 -198.743501503516740
|
||
@@ 2 3 -198.575880050468925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1579 % / 2.7094 %
|
||
|
||
||T1||/||T2|| : 5.8203
|
||
|
||
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 | | 0.976931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.141660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197112
|
||
|
||
|
||
Printed all double excitations greater than 0.033866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3807 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8767 % / 69.7426 %
|
||
|
||
||T1||/||T2|| : 0.6140
|
||
|
||
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 | | -0.212605 |
|
||
| 1 2 | 4 1 | 34 | | -0.123270 |
|
||
| 5 6 | 1 1 | 81 | | 0.434372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.798753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
|
||
Printed all single excitations greater than 0.104653
|
||
|
||
|
||
Printed all double excitations greater than 0.170434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3319 % / 1.8934 %
|
||
|
||
||T1||/||T2|| : 6.6286
|
||
|
||
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 | | 0.804665 |
|
||
| 5 6 | 2 1 | 82 | | 0.560217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.032001 |
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.057548 |
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.030259 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.039083 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.063956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197762
|
||
|
||
|
||
Printed all double excitations greater than 0.029835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0665778836 1.8116763693
|
||
2 0.6290452204 17.1171911774
|
||
3 0.7595258576 20.6677499279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.235945625615443
|
||
@@ 3 2 -198.673478288783258
|
||
@@ 3 3 -198.542997651593708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2136 %
|
||
|
||
Double Excitation Contribution : 13.7864 %
|
||
|
||
||T1||/||T2|| : 2.5007
|
||
|
||
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 | | 0.922528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.336893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.185703
|
||
|
||
Printed all double excitations greater than 0.074260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.3518 %
|
||
|
||
Double Excitation Contribution : 86.6482 %
|
||
|
||
||T1||/||T2|| : 0.3925
|
||
|
||
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 | | -0.122200 |
|
||
| 5 7 | 1 1 | 89 | | 0.320683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.887111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9512
|
||
|
||
Printed all single excitations greater than 0.073080
|
||
|
||
Printed all double excitations greater than 0.186170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4810 %
|
||
|
||
Double Excitation Contribution : 6.5190 %
|
||
|
||
||T1||/||T2|| : 3.7868
|
||
|
||
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 | | 0.817294 |
|
||
| 5 7 | 2 1 | 90 | | 0.510057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.075530 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.138337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.193371
|
||
|
||
Printed all double excitations greater than 0.051065
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0382719002 1.0414313800
|
||
2 0.5590220057 15.2117625777
|
||
3 0.7266434587 19.7729743384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.264251609001008
|
||
@@ 3 2 -198.743501503516740
|
||
@@ 3 3 -198.575880050468925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1579 % / 2.7094 %
|
||
|
||
||T1||/||T2|| : 5.8203
|
||
|
||
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 | | 0.976931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.141660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197112
|
||
|
||
|
||
Printed all double excitations greater than 0.033866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3807 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8767 % / 69.7426 %
|
||
|
||
||T1||/||T2|| : 0.6140
|
||
|
||
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 | | -0.212605 |
|
||
| 1 3 | 4 1 | 42 | | -0.123270 |
|
||
| 5 7 | 1 1 | 89 | | 0.434372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.798753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9419
|
||
|
||
|
||
Printed all single excitations greater than 0.104653
|
||
|
||
|
||
Printed all double excitations greater than 0.170434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3319 % / 1.8934 %
|
||
|
||
||T1||/||T2|| : 6.6286
|
||
|
||
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 | | 0.804665 |
|
||
| 5 7 | 2 1 | 90 | | 0.560217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.032001 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.057548 |
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.030259 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.039083 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.063956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197762
|
||
|
||
|
||
Printed all double excitations greater than 0.029835
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2715294335 7.3886917390
|
||
2 0.7567180499 20.5913455936
|
||
3 0.8540032461 23.2386104455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.030994075681633
|
||
@@ 4 2 -198.545805459302727
|
||
@@ 4 3 -198.448520263096157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0550 %
|
||
|
||
Double Excitation Contribution : 99.9450 %
|
||
|
||
||T1||/||T2|| : 0.0234
|
||
|
||
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 | | -0.010993 |
|
||
| 3 2 | 1 1 | 17 | | -0.010993 |
|
||
| 6 7 | 1 1 | 70 | | 0.010605 |
|
||
| 7 6 | 1 1 | 55 | | 0.010605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.781936 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.603586 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.004688
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2220 %
|
||
|
||
Double Excitation Contribution : 98.7780 %
|
||
|
||
||T1||/||T2|| : 0.1112
|
||
|
||
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 | | -0.067307 |
|
||
| 3 2 | 1 1 | 17 | | -0.067307 |
|
||
| 6 7 | 1 1 | 70 | | -0.037593 |
|
||
| 7 6 | 1 1 | 55 | | -0.037593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.574139 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.752265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.022109
|
||
|
||
Printed all double excitations greater than 0.198774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7856 %
|
||
|
||
Double Excitation Contribution : 7.2144 %
|
||
|
||
||T1||/||T2|| : 3.5863
|
||
|
||
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 | | 0.649338 |
|
||
| 3 2 | 1 1 | 17 | | -0.649338 |
|
||
| 6 7 | 1 1 | 70 | | 0.199897 |
|
||
| 7 6 | 1 1 | 55 | | -0.199897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | -0.070103 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.070103 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.130942 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.130942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.192651
|
||
|
||
Printed all double excitations greater than 0.053719
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2682640919 7.2998372743
|
||
2 0.6747942176 18.3620847178
|
||
3 0.8315402819 22.6273620958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.034259417276672
|
||
@@ 4 2 -198.627729291571001
|
||
@@ 4 3 -198.470983227308068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2095 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0742 % / 99.7163 %
|
||
|
||
||T1||/||T2|| : 0.0458
|
||
|
||
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 | | -0.020478 |
|
||
| 3 2 | 1 1 | 17 | | 0.020478 |
|
||
| 6 7 | 1 1 | 70 | | 0.021497 |
|
||
| 7 6 | 1 1 | 55 | | -0.021497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.798279 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.579538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.009155
|
||
|
||
|
||
Printed all double excitations greater than 0.199790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1005 % / 98.0601 %
|
||
|
||
||T1||/||T2|| : 0.1369
|
||
|
||
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 | | -0.080602 |
|
||
| 3 2 | 1 1 | 17 | | 0.080602 |
|
||
| 6 7 | 1 1 | 70 | | -0.046915 |
|
||
| 7 6 | 1 1 | 55 | | 0.046915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.548405 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.767721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
|
||
Printed all single excitations greater than 0.027125
|
||
|
||
|
||
Printed all double excitations greater than 0.198152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3368 % / 1.8016 %
|
||
|
||
||T1||/||T2|| : 6.7648
|
||
|
||
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 | | 0.647545 |
|
||
| 3 2 | 1 1 | 17 | | 0.647545 |
|
||
| 6 7 | 1 1 | 70 | | 0.257568 |
|
||
| 7 6 | 1 1 | 55 | | 0.257568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.029727 |
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (-) 1821 | -0.038711 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.029727 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (-) 10224 | 0.038711 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.063426 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.063426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029247
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4475048586 12.1772266440
|
||
2 0.7479867639 20.3537552156
|
||
3 0.7861424381 21.3920239260
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.855018650541808
|
||
@@ 5 2 -198.554536745300794
|
||
@@ 5 3 -198.516381071105485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9998 %
|
||
|
||
Double Excitation Contribution : 7.0002 %
|
||
|
||
||T1||/||T2|| : 3.6449
|
||
|
||
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 | | 0.214580 |
|
||
| 3 7 | 1 1 | 129 | | 0.214580 |
|
||
| 5 1 | 1 2 | 29 | | 0.893678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 4005 | 0.079750 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | 4007 | 0.071308 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.095820 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.104290 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.104290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.192873
|
||
|
||
Printed all double excitations greater than 0.052916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4509 %
|
||
|
||
Double Excitation Contribution : 97.5491 %
|
||
|
||
||T1||/||T2|| : 0.1585
|
||
|
||
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 | | 0.103962 |
|
||
| 3 7 | 1 1 | 129 | | -0.103962 |
|
||
| 6 2 | 1 1 | 57 | | 0.035164 |
|
||
| 7 3 | 1 1 | 72 | | -0.035164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.664274 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.664274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.031311
|
||
|
||
Printed all double excitations greater than 0.197534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.1707 %
|
||
|
||
Double Excitation Contribution : 91.8293 %
|
||
|
||
||T1||/||T2|| : 0.2983
|
||
|
||
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 | | 0.257208 |
|
||
| 5 1 | 1 2 | 29 | | 0.103637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.629899 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.629899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9330
|
||
|
||
Printed all single excitations greater than 0.057169
|
||
|
||
Printed all double excitations greater than 0.191655
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0622260616 1.6932572704
|
||
2 0.2791618592 7.5963806068
|
||
3 0.2801658321 7.6237001008
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.240297447557680
|
||
@@ 5 2 -199.023361649994627
|
||
@@ 5 3 -199.022357677034563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1053 % / 0.3844 %
|
||
|
||
||T1||/||T2|| : 14.2554
|
||
|
||
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 | | 0.986919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003089 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008073 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.007636 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.009329 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008294 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004425 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005366 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005662 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.007698 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.002838 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.009553 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010562 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005160 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003425 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004180 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004180 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006528 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009422 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011156 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.004925 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.004874 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004920 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003223 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003735 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.007698 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007159 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003151 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003506 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003735 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003686 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003197 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.002884 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.002922 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003287 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004146 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.002922 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003287 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004146 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003780 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006446 |
|
||
| 2 1 6 1 | 6 1 1 1 | 119 1 | (-) 119 | -0.002830 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004304 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.002811 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003780 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006446 |
|
||
| 3 1 7 1 | 6 1 1 1 | 134 1 | (-) 134 | -0.002830 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005162 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003136 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004224 |
|
||
| 2 2 6 2 | 5 2 1 1 | 118 56 | (-) 7983 | -0.003082 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003128 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.004049 |
|
||
| 2 2 6 2 | 1 4 1 1 | 114 58 | (-) 8265 | -0.002869 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003356 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005162 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003136 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004224 |
|
||
| 1 3 5 3 | 17 2 1 1 | 103 71 | (-) 10113 | -0.003082 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003128 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.004049 |
|
||
| 1 3 5 3 | 13 4 1 1 | 99 73 | (-) 10395 | -0.002869 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003356 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003463 |
|
||
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | 0.002929 |
|
||
| 1 5 5 5 | 2 2 1 1 | 88 86 | (-) 12243 | -0.002998 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003496 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003848 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005345 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003717 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004923 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003792 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005042 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003421 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003448 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003153 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.003983 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003812 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.003758 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.006670 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003848 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005345 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003717 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004923 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003792 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005042 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003421 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003448 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003153 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.003983 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.003758 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.006670 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003812 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006720 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003347 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004323 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003445 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008070 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003909 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003210 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.002987 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.003948 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.003867 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006720 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003347 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004323 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003445 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008070 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003909 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003210 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.002987 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.003948 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.003867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199510
|
||
|
||
|
||
Printed all double excitations greater than 0.002799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0718 % / 99.6816 %
|
||
|
||
||T1||/||T2|| : 0.0497
|
||
|
||
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 | | 0.027874 |
|
||
| 3 7 | 1 1 | 129 | | -0.027874 |
|
||
| 6 2 | 1 1 | 57 | | -0.017044 |
|
||
| 7 3 | 1 1 | 72 | | 0.017044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698003 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.009931
|
||
|
||
|
||
Printed all double excitations greater than 0.199753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0710 % / 99.6049 %
|
||
|
||
||T1||/||T2|| : 0.0570
|
||
|
||
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 | | -0.028064 |
|
||
| 3 7 | 1 1 | 129 | | -0.028064 |
|
||
| 5 1 | 1 2 | 29 | | -0.024884 |
|
||
| 6 2 | 1 1 | 57 | | 0.017044 |
|
||
| 7 3 | 1 1 | 72 | | 0.017044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.697696 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.697696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.011387
|
||
|
||
|
||
Printed all double excitations greater than 0.199676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1051038208 2.8600204485
|
||
2 0.5889909536 16.0272591333
|
||
3 0.7123510831 19.3840590141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.197419688416517
|
||
@@ 6 2 -198.713532555617718
|
||
@@ 6 3 -198.590172426091726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7299 %
|
||
|
||
Double Excitation Contribution : 19.2701 %
|
||
|
||
||T1||/||T2|| : 2.0468
|
||
|
||
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 | | 0.892955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.408361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.179700
|
||
|
||
Printed all double excitations greater than 0.087795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1084 %
|
||
|
||
Double Excitation Contribution : 80.8916 %
|
||
|
||
||T1||/||T2|| : 0.4860
|
||
|
||
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 | | -0.128463 |
|
||
| 5 2 | 1 1 | 31 | | 0.400884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.853408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.087426
|
||
|
||
Printed all double excitations greater than 0.179879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1313 %
|
||
|
||
Double Excitation Contribution : 6.8687 %
|
||
|
||
||T1||/||T2|| : 3.6822
|
||
|
||
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 | | 0.942282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.159951 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.070056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.193009
|
||
|
||
Printed all double excitations greater than 0.052416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0915214119 2.4904243013
|
||
2 0.5104168925 13.8891501681
|
||
3 0.6931642092 18.8619576164
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.211002097320659
|
||
@@ 6 2 -198.792106616706945
|
||
@@ 6 3 -198.609359299998346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1288 % / 3.9127 %
|
||
|
||
||T1||/||T2|| : 4.8727
|
||
|
||
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 | | 0.971554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.179566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.195917
|
||
|
||
|
||
Printed all double excitations greater than 0.040207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.7186 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9692 % / 60.3123 %
|
||
|
||
||T1||/||T2|| : 0.7782
|
||
|
||
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 | | -0.217717 |
|
||
| 1 6 | 4 1 | 85 | | -0.125470 |
|
||
| 5 2 | 1 1 | 31 | | 0.541002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.738993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.122831
|
||
|
||
|
||
Printed all double excitations greater than 0.157837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4447 % / 1.7321 %
|
||
|
||
||T1||/||T2|| : 6.7037
|
||
|
||
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 | | 0.948122 |
|
||
| 5 2 | 2 1 | 32 | | 0.248698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.078018 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.045735 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.041913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1051038208 2.8600204485
|
||
2 0.5889909536 16.0272591333
|
||
3 0.7123510831 19.3840590141
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.197419688416517
|
||
@@ 7 2 -198.713532555617718
|
||
@@ 7 3 -198.590172426091726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7299 %
|
||
|
||
Double Excitation Contribution : 19.2701 %
|
||
|
||
||T1||/||T2|| : 2.0468
|
||
|
||
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 | | 0.892955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.408361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.179700
|
||
|
||
Printed all double excitations greater than 0.087795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.1084 %
|
||
|
||
Double Excitation Contribution : 80.8916 %
|
||
|
||
||T1||/||T2|| : 0.4860
|
||
|
||
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 | | -0.128463 |
|
||
| 5 3 | 1 1 | 39 | | 0.400884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.853408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9516
|
||
|
||
Printed all single excitations greater than 0.087426
|
||
|
||
Printed all double excitations greater than 0.179879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1313 %
|
||
|
||
Double Excitation Contribution : 6.8687 %
|
||
|
||
||T1||/||T2|| : 3.6822
|
||
|
||
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 | | 0.942282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.159951 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.070056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.193009
|
||
|
||
Printed all double excitations greater than 0.052416
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0915214119 2.4904243014
|
||
2 0.5104168925 13.8891501683
|
||
3 0.6931642092 18.8619576167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.211002097317134
|
||
@@ 7 2 -198.792106616699243
|
||
@@ 7 3 -198.609359299988483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1288 % / 3.9127 %
|
||
|
||
||T1||/||T2|| : 4.8727
|
||
|
||
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 | | 0.971554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.179566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.195917
|
||
|
||
|
||
Printed all double excitations greater than 0.040207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 37.7186 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9692 % / 60.3123 %
|
||
|
||
||T1||/||T2|| : 0.7782
|
||
|
||
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 | | -0.217717 |
|
||
| 1 7 | 4 1 | 93 | | -0.125470 |
|
||
| 5 3 | 1 1 | 39 | | 0.541002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.738993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.122831
|
||
|
||
|
||
Printed all double excitations greater than 0.157837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4447 % / 1.7321 %
|
||
|
||
||T1||/||T2|| : 6.7037
|
||
|
||
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 | | 0.948122 |
|
||
| 5 3 | 2 1 | 40 | | 0.248698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.078018 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.045735 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.041913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197811
|
||
|
||
|
||
Printed all double excitations greater than 0.029508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2776699196 7.5557828667
|
||
2 0.7479867211 20.3537540530
|
||
3 0.8084211545 21.9982586396
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.024853589537059
|
||
@@ 8 2 -198.554536788027093
|
||
@@ 8 3 -198.494102354634123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0620 %
|
||
|
||
Double Excitation Contribution : 99.9380 %
|
||
|
||
||T1||/||T2|| : 0.0249
|
||
|
||
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 | | 0.013952 |
|
||
| 3 6 | 1 1 | 55 | | -0.013952 |
|
||
| 6 3 | 1 1 | 32 | | -0.008628 |
|
||
| 7 2 | 1 1 | 17 | | 0.008628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698859 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.004982
|
||
|
||
Printed all double excitations greater than 0.199938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.4512 %
|
||
|
||
Double Excitation Contribution : 97.5488 %
|
||
|
||
||T1||/||T2|| : 0.1585
|
||
|
||
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 | | 0.103968 |
|
||
| 3 6 | 1 1 | 55 | | 0.103968 |
|
||
| 6 3 | 1 1 | 32 | | 0.035166 |
|
||
| 7 2 | 1 1 | 17 | | 0.035166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.664273 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.664273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.031312
|
||
|
||
Printed all double excitations greater than 0.197534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9011 %
|
||
|
||
Double Excitation Contribution : 7.0989 %
|
||
|
||
||T1||/||T2|| : 3.6176
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | 0.672449 |
|
||
| 3 6 | 1 1 | 55 | | 0.672449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.121187 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.121187 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | 15508 | 0.055574 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | 29892 | 0.055574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.192770
|
||
|
||
Printed all double excitations greater than 0.053287
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2791619702 7.5963836285
|
||
2 0.6641050234 18.0712169467
|
||
3 0.7908832659 21.5210284126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.023361538950553
|
||
@@ 8 2 -198.638418485798951
|
||
@@ 8 3 -198.511640243309671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0718 % / 99.6817 %
|
||
|
||
||T1||/||T2|| : 0.0497
|
||
|
||
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 | | -0.027873 |
|
||
| 3 6 | 1 1 | 55 | | -0.027873 |
|
||
| 6 3 | 1 1 | 32 | | 0.017043 |
|
||
| 7 2 | 1 1 | 17 | | 0.017043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698002 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.009931
|
||
|
||
|
||
Printed all double excitations greater than 0.199753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 97.7291 %
|
||
|
||
||T1||/||T2|| : 0.1489
|
||
|
||
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 | | -0.091519 |
|
||
| 3 6 | 1 1 | 55 | | 0.091519 |
|
||
| 6 3 | 1 1 | 32 | | -0.044084 |
|
||
| 7 2 | 1 1 | 17 | | 0.044084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.665424 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.665424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
|
||
Printed all single excitations greater than 0.029447
|
||
|
||
|
||
Printed all double excitations greater than 0.197820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4041 % / 1.5595 %
|
||
|
||
||T1||/||T2|| : 7.0659
|
||
|
||
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 | | 0.682298 |
|
||
| 3 6 | 1 1 | 55 | | 0.682298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.059827 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.059827 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.033919 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (-) 15508 | 0.028041 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.033919 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (-) 29892 | 0.028041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198027
|
||
|
||
|
||
Printed all double excitations greater than 0.028026
|
||
|
||
|
||
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 : -199.3025235091709249
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3353346051392521
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3312849049705449
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3356662253170555
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3361673096491984
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3361139742522710
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3361628705265218
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3361483068423183
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3361395481425120
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3361453250817874
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3361431527014531
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3361456709345134
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3361457663765748
|
||
Iter. 13: Coupled cluster CC3 energy : -199.3361462428837285
|
||
Iter. 14: Coupled cluster CC3 energy : -199.3361454565637985
|
||
Iter. 15: Coupled cluster CC3 energy : -199.3361456358684052
|
||
Iter. 16: Coupled cluster CC3 energy : -199.3361457696545926
|
||
Iter. 17: Coupled cluster CC3 energy : -199.3361458359120206
|
||
Iter. 18: Coupled cluster CC3 energy : -199.3361458324272064
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.336145832427
|
||
Final 2-norm of the CC vector function: 1.16940027D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6900720290
|
||
|
||
Total RSTAR energy: -199.3025235092
|
||
|
||
Total CC3 energy: -199.3361458324
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.624839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1258222916 3.4237987181
|
||
2 0.1298920492 3.5345424579
|
||
3 0.4973950344 13.5348073847
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.210323540856052
|
||
@@ 1 2 -199.206253783179335
|
||
@@ 1 3 -198.838750798044003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4238 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 2 | 1 1 | 55 | | -0.009942 |
|
||
| 3 3 | 1 1 | 70 | | 0.009942 |
|
||
| 6 6 | 1 1 | 113 | | 0.010542 |
|
||
| 6 6 | 5 1 | 117 | | -0.004894 |
|
||
| 7 7 | 1 1 | 128 | | -0.010542 |
|
||
| 7 7 | 5 1 | 132 | | 0.004894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.561957 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.561957 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.401405 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.401405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.004737
|
||
|
||
Printed all double excitations greater than 0.199944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0724 %
|
||
|
||
Double Excitation Contribution : 99.9276 %
|
||
|
||
||T1||/||T2|| : 0.0269
|
||
|
||
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 | | 0.010198 |
|
||
| 3 3 | 1 1 | 70 | | 0.010198 |
|
||
| 5 5 | 1 1 | 85 | | 0.011471 |
|
||
| 6 6 | 1 1 | 113 | | -0.010803 |
|
||
| 7 7 | 1 1 | 128 | | -0.010803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.548690 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.548690 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.418886 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.418886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.005382
|
||
|
||
Printed all double excitations greater than 0.199928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3981 %
|
||
|
||
Double Excitation Contribution : 92.6019 %
|
||
|
||
||T1||/||T2|| : 0.2826
|
||
|
||
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 | | 0.122144 |
|
||
| 1 1 | 4 2 | 31 | | 0.097881 |
|
||
| 5 5 | 1 1 | 85 | | 0.205125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.192745 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.192745 |
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.780439 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.282799 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.282799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.054399
|
||
|
||
Printed all double excitations greater than 0.192460
|
||
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= 0.497395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129527 3.524616
|
||
2 0.133495 3.632591
|
||
3 0.502512 13.674044
|
||
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= 0.502512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129383 3.520683
|
||
2 0.133357 3.628823
|
||
3 0.502315 13.668678
|
||
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= 0.502315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129388 3.520831
|
||
2 0.133362 3.628968
|
||
3 0.502321 13.668850
|
||
|
||
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 -198.833824806863618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0575 %
|
||
|
||
Double Excitation Contribution : 99.9425 %
|
||
|
||
||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 2 | 1 1 | 55 | | -0.010118 |
|
||
| 3 3 | 1 1 | 70 | | 0.010118 |
|
||
| 6 6 | 1 1 | 113 | | 0.010688 |
|
||
| 6 6 | 5 1 | 117 | | -0.004891 |
|
||
| 7 7 | 1 1 | 128 | | -0.010688 |
|
||
| 7 7 | 5 1 | 132 | | 0.004891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.560860 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.560860 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.402744 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.402744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.004794
|
||
|
||
Printed all double excitations greater than 0.199943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6290 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 2 | 1 1 | 55 | | 0.010376 |
|
||
| 3 3 | 1 1 | 70 | | 0.010376 |
|
||
| 5 5 | 1 1 | 85 | | 0.011481 |
|
||
| 6 6 | 1 1 | 113 | | -0.010950 |
|
||
| 7 7 | 1 1 | 128 | | -0.010950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.548065 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.548065 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.419537 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.419537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.005435
|
||
|
||
Printed all double excitations greater than 0.199926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.6175 %
|
||
|
||
Double Excitation Contribution : 92.3825 %
|
||
|
||
||T1||/||T2|| : 0.2872
|
||
|
||
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 | | 0.124951 |
|
||
| 1 1 | 4 2 | 31 | | 0.099499 |
|
||
| 5 5 | 1 1 | 85 | | 0.207492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.789217 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.272936 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.272936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9167
|
||
|
||
Printed all single excitations greater than 0.055200
|
||
|
||
Printed all double excitations greater than 0.192232
|
||
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= 0.133362
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139012 3.782711
|
||
2 0.142759 3.884660
|
||
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= 0.142759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138785 3.776532
|
||
2 0.142537 3.878635
|
||
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= 0.142537
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138790 3.776676
|
||
2 0.142542 3.878775
|
||
|
||
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 -199.193603457030179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0609 %
|
||
|
||
Double Excitation Contribution : 99.9391 %
|
||
|
||
||T1||/||T2|| : 0.0247
|
||
|
||
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 | | -0.010546 |
|
||
| 3 3 | 1 1 | 70 | | 0.010546 |
|
||
| 6 6 | 1 1 | 113 | | 0.011048 |
|
||
| 7 7 | 1 1 | 128 | | -0.011048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558366 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.558366 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.405753 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.405753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.004935
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0774 %
|
||
|
||
Double Excitation Contribution : 99.9226 %
|
||
|
||
||T1||/||T2|| : 0.0278
|
||
|
||
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 | | 0.010809 |
|
||
| 3 3 | 1 1 | 70 | | 0.010809 |
|
||
| 5 5 | 1 1 | 85 | | 0.011558 |
|
||
| 6 6 | 1 1 | 113 | | -0.011283 |
|
||
| 7 7 | 1 1 | 128 | | -0.011283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.546623 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.546623 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.421031 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.421031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.005565
|
||
|
||
Printed all double excitations greater than 0.199923
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138790
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138879 3.779100
|
||
|
||
Converged root to diff. -0.000089 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.197266451653093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0609 %
|
||
|
||
Double Excitation Contribution : 99.9391 %
|
||
|
||
||T1||/||T2|| : 0.0247
|
||
|
||
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 | | -0.010546 |
|
||
| 3 3 | 1 1 | 70 | | 0.010546 |
|
||
| 6 6 | 1 1 | 113 | | 0.011048 |
|
||
| 7 7 | 1 1 | 128 | | -0.011048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.558366 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.558366 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.405753 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.405753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.004935
|
||
|
||
Printed all double excitations greater than 0.199939
|
||
|
||
--------------------------
|
||
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= 0.831543
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7833151029 21.3150882223
|
||
2 0.7922739843 21.5588717876
|
||
3 0.8052027318 21.9106809030
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.552830729532957
|
||
@@ 1 2 -198.543871848080727
|
||
@@ 1 3 -198.530943100588019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.3027 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9308 % / 25.7666 %
|
||
|
||
||T1||/||T2|| : 1.2586
|
||
|
||
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 | | -0.174119 |
|
||
| 2 2 | 1 1 | 55 | | 0.264965 |
|
||
| 3 3 | 1 1 | 70 | | 0.264965 |
|
||
| 5 5 | 1 1 | 85 | | 0.624101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.245700 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.217299 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.245700 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.217299 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.238110 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.238110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9428
|
||
|
||
|
||
Printed all single excitations greater than 0.156592
|
||
|
||
|
||
Printed all double excitations greater than 0.124414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6280 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2384 % / 10.1337 %
|
||
|
||
||T1||/||T2|| : 2.6613
|
||
|
||
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 | | 0.536612 |
|
||
| 3 3 | 1 1 | 70 | | 0.536612 |
|
||
| 5 5 | 1 1 | 85 | | 0.361295 |
|
||
| 6 6 | 1 1 | 113 | | 0.266884 |
|
||
| 7 7 | 1 1 | 128 | | 0.266884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | 0.073581 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.093312 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.129091 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | 0.073581 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.093312 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.129091 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.124819 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.124819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.187220
|
||
|
||
|
||
Printed all double excitations greater than 0.070348
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3399 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1424 % / 4.5178 %
|
||
|
||
||T1||/||T2|| : 4.0826
|
||
|
||
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 | | 0.605625 |
|
||
| 2 2 | 1 1 | 55 | | 0.309787 |
|
||
| 3 3 | 1 1 | 70 | | 0.309787 |
|
||
| 5 5 | 1 1 | 85 | | -0.563064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.060062 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.060062 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.109538 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.072941 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.065452 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.065452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.194257
|
||
|
||
|
||
Printed all double excitations greater than 0.047582
|
||
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= 0.805203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.783997 21.333650
|
||
2 0.792580 21.567200
|
||
3 0.805400 21.916047
|
||
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= 0.805400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.783993 21.333528
|
||
2 0.792579 21.567159
|
||
3 0.805399 21.916024
|
||
|
||
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 -198.530746747215858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.0558 %
|
||
|
||
Double Excitation Contribution (+/-): 11.6636 % / 23.2806 %
|
||
|
||
||T1||/||T2|| : 1.3644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | -0.178122 |
|
||
| 2 2 | 1 1 | 55 | | 0.283322 |
|
||
| 3 3 | 1 1 | 70 | | 0.283322 |
|
||
| 5 5 | 1 1 | 85 | | 0.631975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.232998 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.204246 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.232998 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.204246 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.224398 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.224398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
|
||
Printed all single excitations greater than 0.161314
|
||
|
||
|
||
Printed all double excitations greater than 0.118227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5672 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.4141 %
|
||
|
||
Double Excitation Contribution (+/-): 2.6009 % / 10.9850 %
|
||
|
||
||T1||/||T2|| : 2.5220
|
||
|
||
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 | | 0.539550 |
|
||
| 3 3 | 1 1 | 70 | | 0.539550 |
|
||
| 5 5 | 1 1 | 85 | | 0.335787 |
|
||
| 6 6 | 1 1 | 113 | | 0.268136 |
|
||
| 7 7 | 1 1 | 128 | | 0.268136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.102041 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.137072 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.102041 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.137072 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.133318 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.133318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
|
||
Printed all single excitations greater than 0.185918
|
||
|
||
|
||
Printed all double excitations greater than 0.073718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1987 % / 4.6344 %
|
||
|
||
||T1||/||T2|| : 4.0179
|
||
|
||
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 | | 0.606401 |
|
||
| 2 2 | 1 1 | 55 | | 0.306647 |
|
||
| 3 3 | 1 1 | 70 | | 0.306647 |
|
||
| 5 5 | 1 1 | 85 | | -0.564961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.062448 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.062448 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.109720 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.072994 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.068233 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.068233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.194079
|
||
|
||
|
||
Printed all double excitations greater than 0.048304
|
||
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= 0.792579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.784310 21.342148
|
||
2 0.792734 21.571394
|
||
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= 0.792734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.784307 21.342068
|
||
2 0.792733 21.571369
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.543412566062017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.8374 %
|
||
|
||
Double Excitation Contribution (+/-): 11.0541 % / 22.1085 %
|
||
|
||
||T1||/||T2|| : 1.4197
|
||
|
||
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 | | -0.179614 |
|
||
| 2 2 | 1 1 | 55 | | 0.292198 |
|
||
| 3 3 | 1 1 | 70 | | 0.292198 |
|
||
| 5 5 | 1 1 | 85 | | 0.635122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.226644 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.197807 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.226644 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.197807 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.217634 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.217634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.163508
|
||
|
||
|
||
Printed all double excitations greater than 0.115174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7517 %
|
||
|
||
Double Excitation Contribution (+/-): 2.8049 % / 11.4434 %
|
||
|
||
||T1||/||T2|| : 2.4532
|
||
|
||
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 | | 0.540838 |
|
||
| 3 3 | 1 1 | 70 | | 0.540838 |
|
||
| 5 5 | 1 1 | 85 | | 0.322184 |
|
||
| 6 6 | 1 1 | 113 | | 0.268587 |
|
||
| 7 7 | 1 1 | 128 | | 0.268587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.106643 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.141113 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.106643 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.141113 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.137673 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.137673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.185204
|
||
|
||
|
||
Printed all double excitations greater than 0.075494
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.784307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.784507 21.347525
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.784507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.784505 21.347469
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.551640768898636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.0010 %
|
||
|
||
Double Excitation Contribution (+/-): 10.6638 % / 21.3352 %
|
||
|
||
||T1||/||T2|| : 1.4578
|
||
|
||
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 | | -0.180794 |
|
||
| 2 2 | 1 1 | 55 | | 0.297894 |
|
||
| 3 3 | 1 1 | 70 | | 0.297894 |
|
||
| 5 5 | 1 1 | 85 | | 0.637077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | 0.222473 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | -0.193432 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.222473 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.193432 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | -0.213053 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.213053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
|
||
Printed all single excitations greater than 0.164925
|
||
|
||
|
||
Printed all double excitations greater than 0.113135
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.759526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0552477209 1.5033669594
|
||
2 0.4922523994 13.3948691689
|
||
3 0.7545123570 20.5313256386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.280898111554563
|
||
@@ 2 2 -198.843893433007395
|
||
@@ 2 3 -198.581633475385274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7061 %
|
||
|
||
Double Excitation Contribution : 22.2939 %
|
||
|
||
||T1||/||T2|| : 1.8670
|
||
|
||
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 | | 0.875820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.442107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.176302
|
||
|
||
Printed all double excitations greater than 0.094433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0502 %
|
||
|
||
Double Excitation Contribution : 81.9498 %
|
||
|
||
||T1||/||T2|| : 0.4693
|
||
|
||
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 | | -0.086475 |
|
||
| 5 6 | 1 1 | 81 | | 0.405743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.084971
|
||
|
||
Printed all double excitations greater than 0.181052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2971 %
|
||
|
||
Double Excitation Contribution : 13.7029 %
|
||
|
||
||T1||/||T2|| : 2.5095
|
||
|
||
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 | | 0.824457 |
|
||
| 5 6 | 2 1 | 82 | | 0.419515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.168755 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.227605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.185792
|
||
|
||
Printed all double excitations greater than 0.074035
|
||
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= 0.754512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055283 1.504340
|
||
2 0.492435 13.399845
|
||
3 0.754522 20.531584
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.581623995086289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7181 %
|
||
|
||
Double Excitation Contribution : 22.2819 %
|
||
|
||
||T1||/||T2|| : 1.8676
|
||
|
||
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 | | 0.875889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.441976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.176316
|
||
|
||
Printed all double excitations greater than 0.094407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0448 %
|
||
|
||
Double Excitation Contribution : 81.9552 %
|
||
|
||
||T1||/||T2|| : 0.4692
|
||
|
||
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 | | -0.086511 |
|
||
| 5 6 | 1 1 | 81 | | 0.405663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.084958
|
||
|
||
Printed all double excitations greater than 0.181058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3132 %
|
||
|
||
Double Excitation Contribution : 13.6868 %
|
||
|
||
||T1||/||T2|| : 2.5112
|
||
|
||
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 | | 0.824542 |
|
||
| 5 6 | 2 1 | 82 | | 0.419539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.168639 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.227417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.185810
|
||
|
||
Printed all double excitations greater than 0.073991
|
||
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= 0.492435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056992 1.550836
|
||
2 0.501283 13.640616
|
||
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= 0.501283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056937 1.549329
|
||
2 0.501008 13.633124
|
||
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= 0.501008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056938 1.549375
|
||
2 0.501017 13.633363
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.835128963541479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.2791 %
|
||
|
||
Double Excitation Contribution : 21.7209 %
|
||
|
||
||T1||/||T2|| : 1.8984
|
||
|
||
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 | | 0.879074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.435839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.176951
|
||
|
||
Printed all double excitations greater than 0.093211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8071 %
|
||
|
||
Double Excitation Contribution : 82.1929 %
|
||
|
||
||T1||/||T2|| : 0.4655
|
||
|
||
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 | | -0.088668 |
|
||
| 5 6 | 1 1 | 81 | | 0.401849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.866441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.084397
|
||
|
||
Printed all double excitations greater than 0.181321
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.056938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059452 1.617774
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.059452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059439 1.617429
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.276706391293260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0573 %
|
||
|
||
Double Excitation Contribution : 20.9427 %
|
||
|
||
||T1||/||T2|| : 1.9429
|
||
|
||
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 | | 0.883471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.427177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.177828
|
||
|
||
Printed all double excitations greater than 0.091526
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.726643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0346330437 0.9424130580
|
||
2 0.4150335428 11.2936371922
|
||
3 0.7197191361 19.5845539358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.301512788743366
|
||
@@ 2 2 -198.921112289663455
|
||
@@ 2 3 -198.616426696324368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1543 % / 4.6779 %
|
||
|
||
||T1||/||T2|| : 4.4379
|
||
|
||
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 | | 0.967099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.195920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.195108
|
||
|
||
|
||
Printed all double excitations greater than 0.043964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4597 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7528 % / 62.7876 %
|
||
|
||
||T1||/||T2|| : 0.7251
|
||
|
||
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 | | -0.146147 |
|
||
| 5 6 | 1 1 | 81 | | 0.547960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.117405
|
||
|
||
|
||
Printed all double excitations greater than 0.161914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3850 % / 4.2508 %
|
||
|
||
||T1||/||T2|| : 4.5356
|
||
|
||
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 | | 0.801132 |
|
||
| 5 6 | 2 1 | 82 | | 0.543457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.126263 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.072297 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.088546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.195309
|
||
|
||
|
||
Printed all double excitations greater than 0.043062
|
||
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= 0.719719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034670 0.943410
|
||
2 0.415303 11.300976
|
||
3 0.719731 19.584879
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.616414768502153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1543 % / 4.6735 %
|
||
|
||
||T1||/||T2|| : 4.4400
|
||
|
||
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 | | 0.967122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.195817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.195113
|
||
|
||
|
||
Printed all double excitations greater than 0.043944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4530 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7533 % / 62.7937 %
|
||
|
||
||T1||/||T2|| : 0.7250
|
||
|
||
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 | | -0.146261 |
|
||
| 5 6 | 1 1 | 81 | | 0.547849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.117393
|
||
|
||
|
||
Printed all double excitations greater than 0.161922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3846 % / 4.2478 %
|
||
|
||
||T1||/||T2|| : 4.5373
|
||
|
||
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 | | 0.801173 |
|
||
| 5 6 | 2 1 | 82 | | 0.543430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.126221 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.072273 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.088497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.195313
|
||
|
||
|
||
Printed all double excitations greater than 0.043046
|
||
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= 0.415303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036132 0.983192
|
||
2 0.426063 11.593760
|
||
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= 0.426063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036085 0.981910
|
||
2 0.425716 11.584310
|
||
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= 0.425716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036085 0.981933
|
||
2 0.425726 11.584601
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.910419558273475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1539 % / 4.5091 %
|
||
|
||
||T1||/||T2|| : 4.5216
|
||
|
||
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 | | 0.967995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.191915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.195281
|
||
|
||
|
||
Printed all double excitations greater than 0.043188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1678 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7681 % / 63.0641 %
|
||
|
||
||T1||/||T2|| : 0.7204
|
||
|
||
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 | | -0.151055 |
|
||
| 5 6 | 1 1 | 81 | | 0.543023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.763824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.116906
|
||
|
||
|
||
Printed all double excitations greater than 0.162274
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.036085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037736 1.026848
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.037736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037735 1.026822
|
||
|
||
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 -199.298410802269956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1536 % / 4.3399 %
|
||
|
||
||T1||/||T2|| : 4.6103
|
||
|
||
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 | | 0.968889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.187806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
|
||
Printed all double excitations greater than 0.042395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.759526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0552477209 1.5033669594
|
||
2 0.4922523994 13.3948691689
|
||
3 0.7545123570 20.5313256386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.280898111554563
|
||
@@ 3 2 -198.843893433007366
|
||
@@ 3 3 -198.581633475385274
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7061 %
|
||
|
||
Double Excitation Contribution : 22.2939 %
|
||
|
||
||T1||/||T2|| : 1.8670
|
||
|
||
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 | | 0.875820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.442107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.176302
|
||
|
||
Printed all double excitations greater than 0.094433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3949 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0502 %
|
||
|
||
Double Excitation Contribution : 81.9498 %
|
||
|
||
||T1||/||T2|| : 0.4693
|
||
|
||
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 | | -0.086475 |
|
||
| 5 7 | 1 1 | 89 | | 0.405743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.084971
|
||
|
||
Printed all double excitations greater than 0.181052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2971 %
|
||
|
||
Double Excitation Contribution : 13.7029 %
|
||
|
||
||T1||/||T2|| : 2.5095
|
||
|
||
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 | | 0.824457 |
|
||
| 5 7 | 2 1 | 90 | | 0.419515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.168755 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.227605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.185792
|
||
|
||
Printed all double excitations greater than 0.074035
|
||
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= 0.754512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.055283 1.504340
|
||
2 0.492435 13.399845
|
||
3 0.754522 20.531584
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.581623995086261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7181 %
|
||
|
||
Double Excitation Contribution : 22.2819 %
|
||
|
||
||T1||/||T2|| : 1.8676
|
||
|
||
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 | | 0.875889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.441976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.176316
|
||
|
||
Printed all double excitations greater than 0.094407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.0448 %
|
||
|
||
Double Excitation Contribution : 81.9552 %
|
||
|
||
||T1||/||T2|| : 0.4692
|
||
|
||
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 | | -0.086511 |
|
||
| 5 7 | 1 1 | 89 | | 0.405663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.084958
|
||
|
||
Printed all double excitations greater than 0.181058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3132 %
|
||
|
||
Double Excitation Contribution : 13.6868 %
|
||
|
||
||T1||/||T2|| : 2.5112
|
||
|
||
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 | | 0.824542 |
|
||
| 5 7 | 2 1 | 90 | | 0.419539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.168639 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.227417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.185810
|
||
|
||
Printed all double excitations greater than 0.073991
|
||
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= 0.492435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056992 1.550836
|
||
2 0.501283 13.640616
|
||
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= 0.501283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056937 1.549329
|
||
2 0.501008 13.633124
|
||
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= 0.501008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.056938 1.549375
|
||
2 0.501017 13.633363
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.835128963541450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.5494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.2791 %
|
||
|
||
Double Excitation Contribution : 21.7209 %
|
||
|
||
||T1||/||T2|| : 1.8984
|
||
|
||
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 | | 0.879074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.435839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.176951
|
||
|
||
Printed all double excitations greater than 0.093211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.8071 %
|
||
|
||
Double Excitation Contribution : 82.1929 %
|
||
|
||
||T1||/||T2|| : 0.4655
|
||
|
||
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 | | -0.088668 |
|
||
| 5 7 | 1 1 | 89 | | 0.401849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.866441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.084397
|
||
|
||
Printed all double excitations greater than 0.181321
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.056938
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059452 1.617774
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.059452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.059439 1.617429
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.276706391293231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.6174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.0573 %
|
||
|
||
Double Excitation Contribution : 20.9427 %
|
||
|
||
||T1||/||T2|| : 1.9429
|
||
|
||
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 | | 0.883471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.427177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.177828
|
||
|
||
Printed all double excitations greater than 0.091526
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.726643
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0346330437 0.9424130580
|
||
2 0.4150335428 11.2936371922
|
||
3 0.7197191361 19.5845539358
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.301512788743366
|
||
@@ 3 2 -198.921112289663427
|
||
@@ 3 3 -198.616426696324368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1678 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1543 % / 4.6779 %
|
||
|
||
||T1||/||T2|| : 4.4379
|
||
|
||
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 | | 0.967099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.195920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.195108
|
||
|
||
|
||
Printed all double excitations greater than 0.043964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4597 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7528 % / 62.7876 %
|
||
|
||
||T1||/||T2|| : 0.7251
|
||
|
||
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 | | -0.146147 |
|
||
| 5 7 | 1 1 | 89 | | 0.547960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.117405
|
||
|
||
|
||
Printed all double excitations greater than 0.161914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3850 % / 4.2508 %
|
||
|
||
||T1||/||T2|| : 4.5356
|
||
|
||
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 | | 0.801132 |
|
||
| 5 7 | 2 1 | 90 | | 0.543457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.126263 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.072297 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.088546 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.195309
|
||
|
||
|
||
Printed all double excitations greater than 0.043062
|
||
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= 0.719719
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.034670 0.943410
|
||
2 0.415303 11.300976
|
||
3 0.719731 19.584879
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.616414768502153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1722 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1543 % / 4.6735 %
|
||
|
||
||T1||/||T2|| : 4.4400
|
||
|
||
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 | | 0.967122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.195817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.195113
|
||
|
||
|
||
Printed all double excitations greater than 0.043944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.4530 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7533 % / 62.7937 %
|
||
|
||
||T1||/||T2|| : 0.7250
|
||
|
||
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 | | -0.146261 |
|
||
| 5 7 | 1 1 | 89 | | 0.547849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.117393
|
||
|
||
|
||
Printed all double excitations greater than 0.161922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3846 % / 4.2478 %
|
||
|
||
||T1||/||T2|| : 4.5373
|
||
|
||
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 | | 0.801173 |
|
||
| 5 7 | 2 1 | 90 | | 0.543430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.126221 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.072273 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.088497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.195313
|
||
|
||
|
||
Printed all double excitations greater than 0.043046
|
||
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= 0.415303
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036132 0.983192
|
||
2 0.426063 11.593760
|
||
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= 0.426063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036085 0.981910
|
||
2 0.425716 11.584310
|
||
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= 0.425716
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.036085 0.981933
|
||
2 0.425726 11.584601
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.910419558273475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 0.9819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1539 % / 4.5091 %
|
||
|
||
||T1||/||T2|| : 4.5216
|
||
|
||
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 | | 0.967995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.191915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.195281
|
||
|
||
|
||
Printed all double excitations greater than 0.043188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.1678 %
|
||
|
||
Double Excitation Contribution (+/-): 2.7681 % / 63.0641 %
|
||
|
||
||T1||/||T2|| : 0.7204
|
||
|
||
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 | | -0.151055 |
|
||
| 5 7 | 1 1 | 89 | | 0.543023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.763824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.116906
|
||
|
||
|
||
Printed all double excitations greater than 0.162274
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.036085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037736 1.026848
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.037736
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.037735 1.026822
|
||
|
||
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 -199.298410802269956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.0268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1536 % / 4.3399 %
|
||
|
||
||T1||/||T2|| : 4.6103
|
||
|
||
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 | | 0.968889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.187806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.195455
|
||
|
||
|
||
Printed all double excitations greater than 0.042395
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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
|
||
3 8.47868208D-01 3.78362111D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.11854355
|
||
2 0.49063119
|
||
3 0.84786821
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00378362
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.854003
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1185435511 3.2257341144
|
||
2 0.4906322392 13.3507823680
|
||
3 0.7994537168 21.7542422447
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.217602281334365
|
||
@@ 4 2 -198.845513593177571
|
||
@@ 4 3 -198.536692115671514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2257 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 | | -0.006841 |
|
||
| 3 2 | 1 1 | 17 | | -0.006841 |
|
||
| 6 7 | 1 1 | 70 | | 0.007303 |
|
||
| 6 7 | 5 1 | 74 | | -0.003503 |
|
||
| 7 6 | 1 1 | 55 | | 0.007303 |
|
||
| 7 6 | 5 1 | 59 | | -0.003503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.807267 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.569623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
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 : 13.3508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0637 %
|
||
|
||
Double Excitation Contribution : 99.9363 %
|
||
|
||
||T1||/||T2|| : 0.0252
|
||
|
||
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 | | -0.014047 |
|
||
| 3 2 | 1 1 | 17 | | -0.014047 |
|
||
| 6 7 | 1 1 | 70 | | -0.007913 |
|
||
| 7 6 | 1 1 | 55 | | -0.007913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.563253 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.798833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.005047
|
||
|
||
Printed all double excitations greater than 0.199936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.7542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1626 %
|
||
|
||
Double Excitation Contribution : 99.8374 %
|
||
|
||
||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 | | -0.024646 |
|
||
| 3 2 | 1 1 | 17 | | 0.024646 |
|
||
| 6 7 | 1 1 | 70 | | -0.013418 |
|
||
| 7 6 | 1 1 | 55 | | 0.013418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | -0.473786 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | 0.473786 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | -0.494383 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | 0.494383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.008066
|
||
|
||
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= 0.799454
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120356 3.275053
|
||
2 0.495633 13.486869
|
||
3 0.801475 21.809240
|
||
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= 0.801475
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120290 3.273252
|
||
2 0.495452 13.481937
|
||
3 0.801401 21.807237
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.534744590315512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0276 %
|
||
|
||
Double Excitation Contribution : 99.9724 %
|
||
|
||
||T1||/||T2|| : 0.0166
|
||
|
||
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 | | -0.006910 |
|
||
| 3 2 | 1 1 | 17 | | -0.006910 |
|
||
| 6 7 | 1 1 | 70 | | 0.007368 |
|
||
| 6 7 | 5 1 | 74 | | -0.003502 |
|
||
| 7 6 | 1 1 | 55 | | 0.007368 |
|
||
| 7 6 | 5 1 | 59 | | -0.003502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.806386 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.570793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.003322
|
||
|
||
Printed all double excitations greater than 0.199972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0669 %
|
||
|
||
Double Excitation Contribution : 99.9331 %
|
||
|
||
||T1||/||T2|| : 0.0259
|
||
|
||
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 | | -0.014429 |
|
||
| 3 2 | 1 1 | 17 | | -0.014429 |
|
||
| 6 7 | 1 1 | 70 | | -0.008177 |
|
||
| 7 6 | 1 1 | 55 | | -0.008177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.563999 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.797626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.005172
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1784 %
|
||
|
||
Double Excitation Contribution : 99.8216 %
|
||
|
||
||T1||/||T2|| : 0.0423
|
||
|
||
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 | | -0.025915 |
|
||
| 3 2 | 1 1 | 17 | | 0.025915 |
|
||
| 6 7 | 1 1 | 70 | | -0.013930 |
|
||
| 7 6 | 1 1 | 55 | | 0.013930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | 4489 | -0.474111 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | 10239 | 0.474111 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | 29874 | -0.493896 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | 35739 | 0.493896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.008447
|
||
|
||
Printed all double excitations greater than 0.199822
|
||
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= 0.495452
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129580 3.526064
|
||
2 0.519679 14.141185
|
||
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= 0.519679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128894 3.507391
|
||
2 0.517966 14.094566
|
||
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= 0.517966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128943 3.508718
|
||
2 0.518088 14.097891
|
||
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= 0.518088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128940 3.508623
|
||
2 0.518079 14.097652
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.818066625748770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0293 %
|
||
|
||
Double Excitation Contribution : 99.9707 %
|
||
|
||
||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 3 | 1 1 | 32 | | -0.007221 |
|
||
| 3 2 | 1 1 | 17 | | -0.007221 |
|
||
| 6 7 | 1 1 | 70 | | 0.007624 |
|
||
| 6 7 | 5 1 | 74 | | -0.003499 |
|
||
| 7 6 | 1 1 | 55 | | 0.007624 |
|
||
| 7 6 | 5 1 | 59 | | -0.003499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.802515 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.575869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.003422
|
||
|
||
Printed all double excitations greater than 0.199971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0837 %
|
||
|
||
Double Excitation Contribution : 99.9163 %
|
||
|
||
||T1||/||T2|| : 0.0289
|
||
|
||
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 | | -0.016301 |
|
||
| 3 2 | 1 1 | 17 | | -0.016301 |
|
||
| 6 7 | 1 1 | 70 | | -0.009447 |
|
||
| 7 6 | 1 1 | 55 | | -0.009447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.567091 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.792217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.005788
|
||
|
||
Printed all double excitations greater than 0.199916
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.128940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139118 3.785584
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138872 3.778899
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138878 3.779061
|
||
|
||
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 -199.197267888479615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7791 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 3 | 1 1 | 32 | | -0.007546 |
|
||
| 3 2 | 1 1 | 17 | | -0.007546 |
|
||
| 6 7 | 1 1 | 70 | | 0.007905 |
|
||
| 7 6 | 1 1 | 55 | | 0.007905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.798869 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | -0.580580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.003531
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.831540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1130077964 3.0750985654
|
||
2 0.4062592103 11.0548754604
|
||
3 0.7864339658 21.3999567983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.223138036068178
|
||
@@ 4 2 -198.929886622123973
|
||
@@ 4 3 -198.549711866657276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0749 % / 99.8207 %
|
||
|
||
||T1||/||T2|| : 0.0323
|
||
|
||
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 | | -0.012633 |
|
||
| 3 2 | 1 1 | 17 | | 0.012632 |
|
||
| 6 7 | 1 1 | 70 | | 0.014779 |
|
||
| 6 7 | 5 1 | 74 | | -0.007245 |
|
||
| 7 6 | 1 1 | 55 | | -0.014779 |
|
||
| 7 6 | 5 1 | 59 | | 0.007245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.840979 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.516777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.006461
|
||
|
||
|
||
Printed all double excitations greater than 0.199896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1834 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0887 % / 99.7278 %
|
||
|
||
||T1||/||T2|| : 0.0429
|
||
|
||
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 | | -0.024156 |
|
||
| 3 2 | 1 1 | 17 | | 0.024155 |
|
||
| 6 7 | 1 1 | 70 | | -0.011238 |
|
||
| 7 6 | 1 1 | 55 | | 0.011239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.510365 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.833514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.008565
|
||
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0359 %
|
||
|
||
Double Excitation Contribution (+/-): 31.9014 % / 68.0627 %
|
||
|
||
||T1||/||T2|| : 0.0189
|
||
|
||
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 | | 0.004627 |
|
||
| 3 2 | 7 1 | 23 | | 0.004627 |
|
||
| 6 7 | 1 1 | 70 | | -0.010860 |
|
||
| 7 6 | 1 1 | 55 | | -0.010897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.389326 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.381812 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.389312 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.382622 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403318 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.402466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.003789
|
||
|
||
|
||
Printed all double excitations greater than 0.199964
|
||
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= 0.786434
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114598 3.118378
|
||
2 0.410465 11.169331
|
||
3 0.788114 21.445675
|
||
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= 0.788114
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114540 3.116792
|
||
2 0.410312 11.165148
|
||
3 0.788052 21.443995
|
||
|
||
Converged root to diff. 0.000062 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.548093476498423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1056 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0747 % / 99.8197 %
|
||
|
||
||T1||/||T2|| : 0.0325
|
||
|
||
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 | | -0.012742 |
|
||
| 3 2 | 1 1 | 17 | | 0.012742 |
|
||
| 6 7 | 1 1 | 70 | | 0.014887 |
|
||
| 6 7 | 5 1 | 74 | | -0.007240 |
|
||
| 7 6 | 1 1 | 55 | | -0.014887 |
|
||
| 7 6 | 5 1 | 59 | | 0.007240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.839704 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.518761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.006499
|
||
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0888 % / 99.7207 %
|
||
|
||
||T1||/||T2|| : 0.0437
|
||
|
||
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 | | -0.024656 |
|
||
| 3 2 | 1 1 | 17 | | 0.024656 |
|
||
| 6 7 | 1 1 | 70 | | -0.011608 |
|
||
| 7 6 | 1 1 | 55 | | 0.011608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.511990 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.831957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.008729
|
||
|
||
|
||
Printed all double excitations greater than 0.199809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0374 %
|
||
|
||
Double Excitation Contribution (+/-): 31.8196 % / 68.1430 %
|
||
|
||
||T1||/||T2|| : 0.0193
|
||
|
||
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 | | 0.004631 |
|
||
| 3 2 | 7 1 | 23 | | 0.004631 |
|
||
| 6 7 | 1 1 | 70 | | -0.011163 |
|
||
| 7 6 | 1 1 | 55 | | -0.011198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (+) 4489 | 0.388787 |
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.382153 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (+) 10239 | 0.388767 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | -0.383087 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | 0.403498 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.402497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
|
||
Printed all single excitations greater than 0.003867
|
||
|
||
|
||
Printed all double excitations greater than 0.199963
|
||
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= 0.410312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126409 3.439772
|
||
2 0.440088 11.975397
|
||
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= 0.440088
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125556 3.416555
|
||
2 0.438039 11.919658
|
||
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= 0.438039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125615 3.418159
|
||
2 0.438181 11.923524
|
||
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= 0.438181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125611 3.418048
|
||
2 0.438172 11.923255
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.897974265295545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0733 % / 99.8130 %
|
||
|
||
||T1||/||T2|| : 0.0337
|
||
|
||
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 | | -0.013462 |
|
||
| 3 2 | 1 1 | 17 | | 0.013462 |
|
||
| 6 7 | 1 1 | 70 | | 0.015558 |
|
||
| 6 7 | 5 1 | 74 | | -0.007210 |
|
||
| 7 6 | 1 1 | 55 | | -0.015558 |
|
||
| 7 6 | 5 1 | 59 | | 0.007210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.831666 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.531026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.006743
|
||
|
||
|
||
Printed all double excitations greater than 0.199886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0890 % / 99.6665 %
|
||
|
||
||T1||/||T2|| : 0.0495
|
||
|
||
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 | | -0.028175 |
|
||
| 3 2 | 1 1 | 17 | | 0.028175 |
|
||
| 6 7 | 1 1 | 70 | | -0.014162 |
|
||
| 7 6 | 1 1 | 55 | | 0.014162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.521775 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.821926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
|
||
Printed all single excitations greater than 0.009890
|
||
|
||
|
||
Printed all double excitations greater than 0.199755
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134002 3.646391
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.134002
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133792 3.640653
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.133797 3.640797
|
||
|
||
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 -199.202349003989156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0724 % / 99.8082 %
|
||
|
||
||T1||/||T2|| : 0.0346
|
||
|
||
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 | | -0.013951 |
|
||
| 3 2 | 1 1 | 17 | | 0.013951 |
|
||
| 6 7 | 1 1 | 70 | | 0.016007 |
|
||
| 6 7 | 5 1 | 74 | | -0.007197 |
|
||
| 7 6 | 1 1 | 55 | | -0.016007 |
|
||
| 7 6 | 5 1 | 59 | | 0.007197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.826770 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.538287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.006910
|
||
|
||
|
||
Printed all double excitations greater than 0.199881
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.786142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4136351661 11.2555854263
|
||
2 0.4851783293 13.2023739289
|
||
3 0.5675243571 15.4431233292
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.922510666372887
|
||
@@ 5 2 -198.850967503126896
|
||
@@ 5 3 -198.768621475339444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1454 %
|
||
|
||
Double Excitation Contribution : 13.8546 %
|
||
|
||
||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 | | 0.888386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.086278 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.218039 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.218039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
Printed all single excitations greater than 0.185629
|
||
|
||
Printed all double excitations greater than 0.074443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0671 %
|
||
|
||
Double Excitation Contribution : 99.9329 %
|
||
|
||
||T1||/||T2|| : 0.0259
|
||
|
||
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 | | 0.013913 |
|
||
| 3 7 | 1 1 | 129 | | -0.013913 |
|
||
| 6 2 | 1 1 | 57 | | 0.009016 |
|
||
| 7 3 | 1 1 | 72 | | -0.009016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.690320 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.690320 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.005181
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.1476 %
|
||
|
||
Double Excitation Contribution : 89.8524 %
|
||
|
||
||T1||/||T2|| : 0.3361
|
||
|
||
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 | | 0.114496 |
|
||
| 5 1 | 1 2 | 29 | | 0.286798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.640647 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.640647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.063711
|
||
|
||
Printed all double excitations greater than 0.189581
|
||
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= 0.567524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419964 11.427806
|
||
2 0.503199 13.692754
|
||
3 0.582507 15.850820
|
||
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= 0.582507
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419577 11.417269
|
||
2 0.502064 13.661847
|
||
3 0.581559 15.825037
|
||
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= 0.581559
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.419599 11.417879
|
||
2 0.502136 13.663829
|
||
3 0.581620 15.826685
|
||
|
||
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 -198.754525854902312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0131 %
|
||
|
||
Double Excitation Contribution : 12.9869 %
|
||
|
||
||T1||/||T2|| : 2.5885
|
||
|
||
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 | | 0.890059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.088930 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.206381 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.206381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9409
|
||
|
||
Printed all single excitations greater than 0.186562
|
||
|
||
Printed all double excitations greater than 0.072075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0803 %
|
||
|
||
Double Excitation Contribution : 99.9197 %
|
||
|
||
||T1||/||T2|| : 0.0284
|
||
|
||
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 | | 0.015542 |
|
||
| 3 7 | 1 1 | 129 | | -0.015542 |
|
||
| 6 2 | 1 1 | 57 | | 0.009807 |
|
||
| 7 3 | 1 1 | 72 | | -0.009807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688940 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.005668
|
||
|
||
Printed all double excitations greater than 0.199920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.0649 %
|
||
|
||
Double Excitation Contribution : 90.9351 %
|
||
|
||
||T1||/||T2|| : 0.3157
|
||
|
||
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 | | 0.118100 |
|
||
| 5 1 | 1 2 | 29 | | 0.266301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.643611 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.643611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.060216
|
||
|
||
Printed all double excitations greater than 0.190720
|
||
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= 0.502136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.421594 11.472162
|
||
2 0.508010 13.823648
|
||
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= 0.508010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.421452 11.468285
|
||
2 0.507587 13.812158
|
||
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= 0.507587
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.421461 11.468536
|
||
2 0.507618 13.812993
|
||
|
||
Converged root to diff. -0.000031 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.828527677400473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2734 %
|
||
|
||
Double Excitation Contribution : 12.7266 %
|
||
|
||
||T1||/||T2|| : 2.6187
|
||
|
||
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 | | 0.890495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.089741 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.202745 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.202745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9398
|
||
|
||
Printed all single excitations greater than 0.186841
|
||
|
||
Printed all double excitations greater than 0.071349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0851 %
|
||
|
||
Double Excitation Contribution : 99.9149 %
|
||
|
||
||T1||/||T2|| : 0.0292
|
||
|
||
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 | | 0.016086 |
|
||
| 3 7 | 1 1 | 129 | | -0.016086 |
|
||
| 6 2 | 1 1 | 57 | | 0.010075 |
|
||
| 7 3 | 1 1 | 72 | | -0.010075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.688485 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.688485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.005833
|
||
|
||
Printed all double excitations greater than 0.199915
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.421461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.423466 11.523109
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.423466
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.423426 11.522011
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.912719711139715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5357 %
|
||
|
||
Double Excitation Contribution : 12.4643 %
|
||
|
||
||T1||/||T2|| : 2.6501
|
||
|
||
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 | | 0.890842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.090561 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.198984 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.198984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
Printed all single excitations greater than 0.187121
|
||
|
||
Printed all double excitations greater than 0.070610
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.280166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0797000667 2.1687491377
|
||
2 0.1451322486 3.9492493778
|
||
3 0.1463677909 3.9828701953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.256445765682884
|
||
@@ 5 2 -199.191013583829772
|
||
@@ 5 3 -199.189778041484431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1121 % / 0.4523 %
|
||
|
||
||T1||/||T2|| : 13.2729
|
||
|
||
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 | | 0.986908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003128 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008836 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008357 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010046 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008758 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004693 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005551 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005816 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008094 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010267 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010550 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005344 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004635 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004635 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006926 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010284 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011749 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005147 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005057 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005063 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003295 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003695 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008094 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007281 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003394 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003715 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003695 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003926 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003401 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003041 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003293 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003616 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004558 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003293 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003616 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004558 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006819 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004149 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006819 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005211 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003348 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004268 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003172 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003952 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003336 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005211 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003348 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004268 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003172 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003952 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003336 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003452 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003396 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004197 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005526 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003890 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004918 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003886 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004968 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003613 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003219 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003945 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004032 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007209 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004197 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005526 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003890 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004918 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003886 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004968 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003613 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003219 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004032 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007209 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003945 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007668 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003524 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004731 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003654 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009277 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003982 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003540 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003130 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013742 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003925 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004136 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007668 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003524 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004731 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003654 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009277 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003982 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003540 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003130 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013742 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003925 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.003005
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0703 % / 99.7964 %
|
||
|
||
||T1||/||T2|| : 0.0365
|
||
|
||
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 | | 0.018937 |
|
||
| 3 7 | 1 1 | 129 | | -0.018937 |
|
||
| 6 2 | 1 1 | 57 | | -0.012796 |
|
||
| 7 3 | 1 1 | 72 | | 0.012796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698051 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.007303
|
||
|
||
|
||
Printed all double excitations greater than 0.199867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9829 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7019 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0697 % / 99.2284 %
|
||
|
||
||T1||/||T2|| : 0.0841
|
||
|
||
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 | | -0.018230 |
|
||
| 3 7 | 1 1 | 129 | | -0.018230 |
|
||
| 5 1 | 1 2 | 29 | | -0.074589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696032 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.016756
|
||
|
||
|
||
Printed all double excitations greater than 0.199297
|
||
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= 0.146368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079868 2.173313
|
||
2 0.148336 4.036441
|
||
3 0.149561 4.069748
|
||
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= 0.149561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079865 2.173235
|
||
2 0.148262 4.034418
|
||
3 0.149486 4.067733
|
||
|
||
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 -199.186659372968904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 0.4481 %
|
||
|
||
||T1||/||T2|| : 13.3258
|
||
|
||
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 | | 0.986919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008814 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008335 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010029 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008749 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004686 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005547 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005813 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008090 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010244 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010537 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005335 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004620 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004620 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006918 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010259 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011737 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005143 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005054 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005060 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008090 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007263 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003383 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003709 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003919 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003396 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003272 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003605 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004544 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003272 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003605 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004544 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006808 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004153 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006808 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005217 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003337 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004269 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003169 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003958 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005217 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003337 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004269 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003169 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003958 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003401 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005524 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003880 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004924 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003880 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004974 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003609 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003218 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004029 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007193 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005524 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003880 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004924 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003880 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004974 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003609 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003218 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004029 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007193 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007650 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003523 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004720 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003648 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009256 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003981 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003530 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013125 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003852 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004132 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007650 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003523 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004720 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003648 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009256 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003981 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003530 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013125 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003852 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.002993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0699 % / 99.7938 %
|
||
|
||
||T1||/||T2|| : 0.0369
|
||
|
||
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 | | 0.019214 |
|
||
| 3 7 | 1 1 | 129 | | -0.019214 |
|
||
| 6 2 | 1 1 | 57 | | -0.012939 |
|
||
| 7 3 | 1 1 | 72 | | 0.012939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698008 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.007383
|
||
|
||
|
||
Printed all double excitations greater than 0.199864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0694 % / 99.2702 %
|
||
|
||
||T1||/||T2|| : 0.0815
|
||
|
||
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 | | -0.018540 |
|
||
| 3 7 | 1 1 | 129 | | -0.018540 |
|
||
| 5 1 | 1 2 | 29 | | -0.071596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.696145 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.696145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.016254
|
||
|
||
|
||
Printed all double excitations greater than 0.199338
|
||
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= 0.148262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079866 2.173266
|
||
2 0.148292 4.035241
|
||
|
||
Converged root to diff. -0.000030 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -199.187853446727246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 0.4481 %
|
||
|
||
||T1||/||T2|| : 13.3258
|
||
|
||
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 | | 0.986919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008814 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008335 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010029 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008749 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004686 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005547 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005813 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008090 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010244 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010537 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005335 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003428 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004620 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004620 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006918 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010259 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011737 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005143 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005054 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005060 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008090 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007263 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003383 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003709 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003919 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003396 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003038 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003272 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003605 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004544 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003272 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003605 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004544 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003901 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006808 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004153 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003901 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006808 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005217 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003337 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004269 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003169 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003958 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005217 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003337 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004269 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003169 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003958 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003401 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004179 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005524 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003880 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004924 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003880 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004974 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003609 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003218 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004029 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007193 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004179 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005524 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003880 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004924 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003880 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004974 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003609 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003218 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004029 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007193 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007650 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003523 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004720 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003648 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009256 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003981 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003530 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013125 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003852 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004132 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007650 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003523 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004720 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003648 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009256 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003981 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003530 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013125 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003852 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.002993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1363 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0699 % / 99.7938 %
|
||
|
||
||T1||/||T2|| : 0.0369
|
||
|
||
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 | | 0.019214 |
|
||
| 3 7 | 1 1 | 129 | | -0.019214 |
|
||
| 6 2 | 1 1 | 57 | | -0.012939 |
|
||
| 7 3 | 1 1 | 72 | | 0.012939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.698008 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.698008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.007383
|
||
|
||
|
||
Printed all double excitations greater than 0.199864
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.079866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079945 2.175420
|
||
|
||
Converged root to diff. -0.000079 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.256200630616377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4406 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 0.4475 %
|
||
|
||
||T1||/||T2|| : 13.3333
|
||
|
||
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 | | 0.986920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003127 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008807 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.008327 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.010023 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.008745 |
|
||
| 5 1 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.004683 |
|
||
| 5 1 1 1 | 9 1 2 1 | 37 1 | (-) 37 | 0.005546 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.005812 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.008085 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.010234 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010531 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005331 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | -0.003427 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.004613 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.004613 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.006913 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010250 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011732 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | 0.005140 |
|
||
| 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.005052 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.005059 |
|
||
| 5 1 1 1 | 17 14 2 2 | 45 41 | (-) 5765 | 0.003293 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | 0.003699 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.008085 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007251 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.003377 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.003707 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | 0.003699 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.003915 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.003393 |
|
||
| 7 1 3 1 | 13 2 1 1 | 84 2 | (-) 227 | -0.003035 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003263 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.003600 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.004537 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003263 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.003600 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.004537 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003900 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.006806 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.004154 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003900 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.006806 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.005216 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (+) 7981 | -0.003333 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.004268 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | 0.003168 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | 0.003960 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | 0.003338 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.005216 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (+) 10111 | -0.003333 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.004268 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | 0.003168 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | 0.003960 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | 0.003338 |
|
||
| 7 5 3 5 | 15 2 1 1 | 86 86 | (-) 12241 | -0.003454 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | 0.003402 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004172 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.005521 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (+) 16077 | -0.003876 |
|
||
| 6 6 2 6 | 5 1 1 1 | 61 113 | (-) 16077 | -0.004926 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.003878 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.004977 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | 0.003607 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003479 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | 0.003217 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | 0.004016 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | -0.003940 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004025 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.007189 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004172 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.005521 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (+) 18207 | -0.003876 |
|
||
| 5 7 1 7 | 18 1 2 1 | 46 128 | (-) 18207 | -0.004926 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.003878 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.004977 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | 0.003607 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003479 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | 0.003217 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | 0.004016 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004025 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.007189 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | -0.003940 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007640 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.003522 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | -0.004716 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | -0.003646 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009243 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | -0.003980 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | 0.003526 |
|
||
| 2 1 5 2 | 1 1 1 1 | 67 31 | (-) 23853 | -0.003125 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.013101 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003840 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.004128 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007640 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.003522 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | -0.004716 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | -0.003646 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009243 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | -0.003980 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | 0.003526 |
|
||
| 3 1 5 3 | 1 1 1 1 | 67 39 | (-) 38237 | -0.003125 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.013101 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003840 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.004128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199440
|
||
|
||
|
||
Printed all double excitations greater than 0.002992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.712351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0814958946 2.2176160997
|
||
2 0.4625377725 12.5862930396
|
||
3 0.7094671363 19.3055828298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.254649937818726
|
||
@@ 6 2 -198.873608059908662
|
||
@@ 6 3 -198.626678696142960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.9443 %
|
||
|
||
Double Excitation Contribution : 33.0557 %
|
||
|
||
||T1||/||T2|| : 1.4231
|
||
|
||
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 | | 0.812917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.549360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.163639
|
||
|
||
Printed all double excitations greater than 0.114988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.1543 %
|
||
|
||
Double Excitation Contribution : 71.8457 %
|
||
|
||
||T1||/||T2|| : 0.6260
|
||
|
||
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 | | 0.513815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.803317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.106121
|
||
|
||
Printed all double excitations greater than 0.169524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3590 %
|
||
|
||
Double Excitation Contribution : 10.6410 %
|
||
|
||
||T1||/||T2|| : 2.8979
|
||
|
||
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 | | 0.923758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.210521 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.110348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.189060
|
||
|
||
Printed all double excitations greater than 0.065241
|
||
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= 0.709467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081525 2.218398
|
||
2 0.462637 12.588985
|
||
3 0.709470 19.305648
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.626676298582908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.9554 %
|
||
|
||
Double Excitation Contribution : 33.0446 %
|
||
|
||
||T1||/||T2|| : 1.4235
|
||
|
||
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 | | 0.812985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.549256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.163653
|
||
|
||
Printed all double excitations greater than 0.114969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.1479 %
|
||
|
||
Double Excitation Contribution : 71.8521 %
|
||
|
||
||T1||/||T2|| : 0.6259
|
||
|
||
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 | | 0.513754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.803357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.106109
|
||
|
||
Printed all double excitations greater than 0.169531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3632 %
|
||
|
||
Double Excitation Contribution : 10.6368 %
|
||
|
||
||T1||/||T2|| : 2.8985
|
||
|
||
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 | | 0.923785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.210466 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | 20876 | 0.110340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.189064
|
||
|
||
Printed all double excitations greater than 0.065228
|
||
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= 0.462637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083812 2.280628
|
||
2 0.470368 12.799356
|
||
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= 0.470368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083742 2.278738
|
||
2 0.470146 12.793314
|
||
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= 0.470146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083744 2.278791
|
||
2 0.470152 12.793492
|
||
|
||
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 -198.865993625162758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.8445 %
|
||
|
||
Double Excitation Contribution : 32.1555 %
|
||
|
||
||T1||/||T2|| : 1.4525
|
||
|
||
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 | | 0.818416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.541250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.164736
|
||
|
||
Printed all double excitations greater than 0.113412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.6626 %
|
||
|
||
Double Excitation Contribution : 72.3374 %
|
||
|
||
||T1||/||T2|| : 0.6184
|
||
|
||
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 | | 0.508404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.805524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.105190
|
||
|
||
Printed all double excitations greater than 0.170103
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086847 2.363232
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.086847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086824 2.362613
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.249321385953749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9991 %
|
||
|
||
Double Excitation Contribution : 31.0009 %
|
||
|
||
||T1||/||T2|| : 1.4919
|
||
|
||
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 | | 0.825411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.530675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.166131
|
||
|
||
Printed all double excitations greater than 0.111357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.693164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0777010879 2.1143541563
|
||
2 0.3735979641 10.1661177412
|
||
3 0.6901323694 18.7794570601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.258444744528759
|
||
@@ 6 2 -198.962547868324975
|
||
@@ 6 3 -198.646013463005346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 8.3021 %
|
||
|
||
||T1||/||T2|| : 3.2983
|
||
|
||
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 | | 0.949184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.191397
|
||
|
||
|
||
Printed all double excitations greater than 0.058028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.0505 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7675 % / 46.1820 %
|
||
|
||
||T1||/||T2|| : 1.0419
|
||
|
||
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 | | -0.144383 |
|
||
| 5 2 | 1 1 | 31 | | 0.689953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.646900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.144292
|
||
|
||
|
||
Printed all double excitations greater than 0.138491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5747 % / 2.9129 %
|
||
|
||
||T1||/||T2|| : 5.2605
|
||
|
||
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 | | 0.940411 |
|
||
| 5 2 | 2 1 | 32 | | 0.253194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.048593 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.099731 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050948 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.075030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196481
|
||
|
||
|
||
Printed all double excitations greater than 0.037350
|
||
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= 0.690132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077721 2.114902
|
||
2 0.373711 10.169198
|
||
3 0.690134 18.779506
|
||
|
||
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 -198.646011678839329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 8.2971 %
|
||
|
||
||T1||/||T2|| : 3.2994
|
||
|
||
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 | | 0.949210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.273466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.191402
|
||
|
||
|
||
Printed all double excitations greater than 0.058011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.0402 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7679 % / 46.1919 %
|
||
|
||
||T1||/||T2|| : 1.0417
|
||
|
||
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 | | -0.144429 |
|
||
| 5 2 | 1 1 | 31 | | 0.689864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.646965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.144278
|
||
|
||
|
||
Printed all double excitations greater than 0.138506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5744 % / 2.9118 %
|
||
|
||
||T1||/||T2|| : 5.2616
|
||
|
||
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 | | 0.940426 |
|
||
| 5 2 | 2 1 | 32 | | 0.253167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.048585 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.099704 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.050927 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (-) 20876 | 0.075021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196483
|
||
|
||
|
||
Printed all double excitations greater than 0.037343
|
||
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= 0.373711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079989 2.176612
|
||
2 0.384372 10.459305
|
||
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= 0.384372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079917 2.174648
|
||
2 0.384047 10.450453
|
||
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= 0.384047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079918 2.174684
|
||
2 0.384057 10.450713
|
||
|
||
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 -198.952089201324014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 7.8574 %
|
||
|
||
||T1||/||T2|| : 3.3973
|
||
|
||
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 | | 0.951554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.265541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.191861
|
||
|
||
|
||
Printed all double excitations greater than 0.056474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.1867 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7853 % / 47.0280 %
|
||
|
||
||T1||/||T2|| : 1.0240
|
||
|
||
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 | | -0.149767 |
|
||
| 5 2 | 1 1 | 31 | | 0.681858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.652285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.143090
|
||
|
||
|
||
Printed all double excitations greater than 0.139733
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.079918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081816 2.226332
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081816 2.226316
|
||
|
||
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 -199.254330232702841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 7.5184 %
|
||
|
||
||T1||/||T2|| : 3.4783
|
||
|
||
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 | | 0.953351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.259267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.192214
|
||
|
||
|
||
Printed all double excitations greater than 0.055261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.712351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0814958946 2.2176160997
|
||
2 0.4625377725 12.5862930396
|
||
3 0.7094671363 19.3055828298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.254649937818726
|
||
@@ 7 2 -198.873608059908662
|
||
@@ 7 3 -198.626678696142960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.9443 %
|
||
|
||
Double Excitation Contribution : 33.0557 %
|
||
|
||
||T1||/||T2|| : 1.4231
|
||
|
||
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 | | 0.812917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.549360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.163639
|
||
|
||
Printed all double excitations greater than 0.114988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.1543 %
|
||
|
||
Double Excitation Contribution : 71.8457 %
|
||
|
||
||T1||/||T2|| : 0.6260
|
||
|
||
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 | | 0.513815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.803317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.106121
|
||
|
||
Printed all double excitations greater than 0.169524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3590 %
|
||
|
||
Double Excitation Contribution : 10.6410 %
|
||
|
||
||T1||/||T2|| : 2.8979
|
||
|
||
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 | | 0.923758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.210521 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.110348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.189060
|
||
|
||
Printed all double excitations greater than 0.065241
|
||
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= 0.709467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081525 2.218398
|
||
2 0.462637 12.588985
|
||
3 0.709470 19.305648
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.626676298582879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 66.9554 %
|
||
|
||
Double Excitation Contribution : 33.0446 %
|
||
|
||
||T1||/||T2|| : 1.4235
|
||
|
||
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 | | 0.812985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.549256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.163653
|
||
|
||
Printed all double excitations greater than 0.114969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.1479 %
|
||
|
||
Double Excitation Contribution : 71.8521 %
|
||
|
||
||T1||/||T2|| : 0.6259
|
||
|
||
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 | | 0.513754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.803357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.106109
|
||
|
||
Printed all double excitations greater than 0.169531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3632 %
|
||
|
||
Double Excitation Contribution : 10.6368 %
|
||
|
||
||T1||/||T2|| : 2.8985
|
||
|
||
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 | | 0.923785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.210466 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | 31756 | 0.110340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.189064
|
||
|
||
Printed all double excitations greater than 0.065228
|
||
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= 0.462637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083812 2.280628
|
||
2 0.470368 12.799356
|
||
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= 0.470368
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083742 2.278738
|
||
2 0.470146 12.793314
|
||
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= 0.470146
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.083744 2.278791
|
||
2 0.470152 12.793492
|
||
|
||
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 -198.865993625162758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.8445 %
|
||
|
||
Double Excitation Contribution : 32.1555 %
|
||
|
||
||T1||/||T2|| : 1.4525
|
||
|
||
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 | | 0.818416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.541250 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.164736
|
||
|
||
Printed all double excitations greater than 0.113412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.6626 %
|
||
|
||
Double Excitation Contribution : 72.3374 %
|
||
|
||
||T1||/||T2|| : 0.6184
|
||
|
||
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 | | 0.508404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.805524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9525
|
||
|
||
Printed all single excitations greater than 0.105190
|
||
|
||
Printed all double excitations greater than 0.170103
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.083744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086847 2.363232
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.086847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.086824 2.362613
|
||
|
||
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.249321385953721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.3626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.9991 %
|
||
|
||
Double Excitation Contribution : 31.0009 %
|
||
|
||
||T1||/||T2|| : 1.4919
|
||
|
||
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 | | 0.825411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.530675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.166131
|
||
|
||
Printed all double excitations greater than 0.111357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.693164
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0777010879 2.1143541563
|
||
2 0.3735979641 10.1661177412
|
||
3 0.6901323694 18.7794570601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.258444744528788
|
||
@@ 7 2 -198.962547868325316
|
||
@@ 7 3 -198.646013463005403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 8.3021 %
|
||
|
||
||T1||/||T2|| : 3.2983
|
||
|
||
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 | | 0.949184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.191397
|
||
|
||
|
||
Printed all double excitations greater than 0.058028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.0505 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7675 % / 46.1820 %
|
||
|
||
||T1||/||T2|| : 1.0419
|
||
|
||
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 | | -0.144383 |
|
||
| 5 3 | 1 1 | 39 | | 0.689953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.646900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.144292
|
||
|
||
|
||
Printed all double excitations greater than 0.138491
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5124 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5747 % / 2.9129 %
|
||
|
||
||T1||/||T2|| : 5.2605
|
||
|
||
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 | | 0.940411 |
|
||
| 5 3 | 2 1 | 40 | | 0.253194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.048593 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.099731 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050948 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.075030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196481
|
||
|
||
|
||
Printed all double excitations greater than 0.037350
|
||
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= 0.690132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.077721 2.114902
|
||
2 0.373711 10.169198
|
||
3 0.690134 18.779506
|
||
|
||
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 -198.646011678839244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5868 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 8.2971 %
|
||
|
||
||T1||/||T2|| : 3.2994
|
||
|
||
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 | | 0.949210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.273466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.191402
|
||
|
||
|
||
Printed all double excitations greater than 0.058011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 52.0402 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7679 % / 46.1919 %
|
||
|
||
||T1||/||T2|| : 1.0417
|
||
|
||
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 | | -0.144429 |
|
||
| 5 3 | 1 1 | 39 | | 0.689864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.646965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
|
||
Printed all single excitations greater than 0.144278
|
||
|
||
|
||
Printed all double excitations greater than 0.138506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5138 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5744 % / 2.9118 %
|
||
|
||
||T1||/||T2|| : 5.2616
|
||
|
||
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 | | 0.940426 |
|
||
| 5 3 | 2 1 | 40 | | 0.253167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.048585 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.099704 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.050927 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (-) 31756 | 0.075021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.196483
|
||
|
||
|
||
Printed all double excitations greater than 0.037343
|
||
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= 0.373711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079989 2.176612
|
||
2 0.384372 10.459305
|
||
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= 0.384372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079917 2.174648
|
||
2 0.384047 10.450453
|
||
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= 0.384047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.079918 2.174684
|
||
2 0.384057 10.450713
|
||
|
||
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 -198.952089201323986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.1747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 7.8574 %
|
||
|
||
||T1||/||T2|| : 3.3973
|
||
|
||
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 | | 0.951554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.265541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.191861
|
||
|
||
|
||
Printed all double excitations greater than 0.056474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.1867 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7853 % / 47.0280 %
|
||
|
||
||T1||/||T2|| : 1.0240
|
||
|
||
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 | | -0.149767 |
|
||
| 5 3 | 1 1 | 39 | | 0.681858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.652285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.143090
|
||
|
||
|
||
Printed all double excitations greater than 0.139733
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.079918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081816 2.226332
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.081816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.081816 2.226316
|
||
|
||
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 -199.254330232702841
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.2263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 7.5184 %
|
||
|
||
||T1||/||T2|| : 3.4783
|
||
|
||
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 | | 0.953351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.259267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.192214
|
||
|
||
|
||
Printed all double excitations greater than 0.055261
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.808421
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1290107572 3.5105612810
|
||
2 0.4831475945 13.1471148245
|
||
3 0.7914960775 21.5377038645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.207135075242036
|
||
@@ 8 2 -198.852998237912118
|
||
@@ 8 3 -198.544649754965292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0298 %
|
||
|
||
Double Excitation Contribution : 99.9702 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
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 | | 0.008747 |
|
||
| 3 6 | 1 1 | 55 | | -0.008747 |
|
||
| 6 3 | 1 1 | 32 | | -0.006104 |
|
||
| 7 2 | 1 1 | 17 | | 0.006104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 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 : 0.9884
|
||
|
||
Printed all single excitations greater than 0.003455
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0656 %
|
||
|
||
Double Excitation Contribution : 99.9344 %
|
||
|
||
||T1||/||T2|| : 0.0256
|
||
|
||
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 | | 0.013727 |
|
||
| 3 6 | 1 1 | 55 | | 0.013727 |
|
||
| 6 3 | 1 1 | 32 | | 0.008917 |
|
||
| 7 2 | 1 1 | 17 | | 0.008917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690485 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.005124
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5054 %
|
||
|
||
Double Excitation Contribution : 98.4946 %
|
||
|
||
||T1||/||T2|| : 0.1236
|
||
|
||
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 | | -0.084537 |
|
||
| 3 6 | 1 1 | 55 | | -0.084533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.375714 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.565491 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.375714 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.565491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.024539
|
||
|
||
Printed all double excitations greater than 0.198489
|
||
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= 0.791496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129536 3.524842
|
||
2 0.484694 13.189194
|
||
3 0.792174 21.556140
|
||
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= 0.792174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129515 3.524274
|
||
2 0.484632 13.187509
|
||
3 0.792147 21.555404
|
||
|
||
Converged root to diff. 0.000027 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.543999296845669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0300 %
|
||
|
||
Double Excitation Contribution : 99.9700 %
|
||
|
||
||T1||/||T2|| : 0.0173
|
||
|
||
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 | | 0.008774 |
|
||
| 3 6 | 1 1 | 55 | | -0.008774 |
|
||
| 6 3 | 1 1 | 32 | | -0.006125 |
|
||
| 7 2 | 1 1 | 17 | | 0.006125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698817 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.003464
|
||
|
||
Printed all double excitations greater than 0.199970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0667 %
|
||
|
||
Double Excitation Contribution : 99.9333 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
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 | | 0.013869 |
|
||
| 3 6 | 1 1 | 55 | | 0.013869 |
|
||
| 6 3 | 1 1 | 32 | | 0.008986 |
|
||
| 7 2 | 1 1 | 17 | | 0.008986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.690360 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.690360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.005166
|
||
|
||
Printed all double excitations greater than 0.199933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6619 %
|
||
|
||
Double Excitation Contribution : 98.3381 %
|
||
|
||
||T1||/||T2|| : 0.1300
|
||
|
||
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 | | -0.088873 |
|
||
| 3 6 | 1 1 | 55 | | -0.088873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | 15531 | 0.376060 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.564495 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | 29907 | 0.376060 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.564495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.025783
|
||
|
||
Printed all double excitations greater than 0.198331
|
||
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= 0.484632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138363 3.765056
|
||
2 0.509258 13.857603
|
||
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= 0.509258
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137699 3.746982
|
||
2 0.507498 13.809712
|
||
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= 0.507498
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137747 3.748280
|
||
2 0.507624 13.813165
|
||
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= 0.507624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137743 3.748187
|
||
2 0.507615 13.812914
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.828530575482887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0320 %
|
||
|
||
Double Excitation Contribution : 99.9680 %
|
||
|
||
||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 7 | 1 1 | 70 | | 0.009183 |
|
||
| 3 6 | 1 1 | 55 | | -0.009183 |
|
||
| 6 3 | 1 1 | 32 | | -0.006310 |
|
||
| 7 2 | 1 1 | 17 | | 0.006310 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698696 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.003576
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0851 %
|
||
|
||
Double Excitation Contribution : 99.9149 %
|
||
|
||
||T1||/||T2|| : 0.0292
|
||
|
||
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 | | 0.016092 |
|
||
| 3 6 | 1 1 | 55 | | 0.016092 |
|
||
| 6 3 | 1 1 | 32 | | 0.010073 |
|
||
| 7 2 | 1 1 | 17 | | 0.010073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.688485 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.688485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.005834
|
||
|
||
Printed all double excitations greater than 0.199915
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147034 4.000992
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146817 3.995088
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146822 3.995227
|
||
|
||
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 -199.189323952905966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0341 %
|
||
|
||
Double Excitation Contribution : 99.9659 %
|
||
|
||
||T1||/||T2|| : 0.0185
|
||
|
||
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 | | 0.009598 |
|
||
| 3 6 | 1 1 | 55 | | -0.009598 |
|
||
| 6 3 | 1 1 | 32 | | -0.006518 |
|
||
| 7 2 | 1 1 | 17 | | 0.006518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.698585 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.698585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.003694
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.790883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1311106351 3.5677018656
|
||
2 0.3937753871 10.7151733502
|
||
3 0.7740194243 21.0621399408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.205035197329863
|
||
@@ 8 2 -198.942370445349667
|
||
@@ 8 3 -198.562126408119042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0722 % / 99.8077 %
|
||
|
||
||T1||/||T2|| : 0.0347
|
||
|
||
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 | | -0.017606 |
|
||
| 3 6 | 1 1 | 55 | | -0.017606 |
|
||
| 6 3 | 1 1 | 32 | | 0.012164 |
|
||
| 7 2 | 1 1 | 17 | | 0.012164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698263 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698263 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.006932
|
||
|
||
|
||
Printed all double excitations greater than 0.199880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0913 % / 99.7373 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
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 | | -0.020835 |
|
||
| 3 6 | 1 1 | 55 | | 0.020835 |
|
||
| 6 3 | 1 1 | 32 | | -0.014539 |
|
||
| 7 2 | 1 1 | 17 | | 0.014539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690421 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.008282
|
||
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4074 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0910 % / 92.5015 %
|
||
|
||
||T1||/||T2|| : 0.2617
|
||
|
||
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 | | -0.172769 |
|
||
| 3 6 | 1 1 | 55 | | -0.172774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.365794 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.546301 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.365794 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.546305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.050626
|
||
|
||
|
||
Printed all double excitations greater than 0.193486
|
||
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= 0.774019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131627 3.581760
|
||
2 0.395377 10.758762
|
||
3 0.774690 21.080385
|
||
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= 0.774690
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131607 3.581206
|
||
2 0.395314 10.757034
|
||
3 0.774665 21.079711
|
||
|
||
Converged root to diff. 0.000025 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.561480699042562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0722 % / 99.8072 %
|
||
|
||
||T1||/||T2|| : 0.0348
|
||
|
||
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 | | -0.017658 |
|
||
| 3 6 | 1 1 | 55 | | -0.017658 |
|
||
| 6 3 | 1 1 | 32 | | 0.012194 |
|
||
| 7 2 | 1 1 | 17 | | 0.012194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698258 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.006947
|
||
|
||
|
||
Printed all double excitations greater than 0.199879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1741 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0913 % / 99.7346 %
|
||
|
||
||T1||/||T2|| : 0.0418
|
||
|
||
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 | | -0.021042 |
|
||
| 3 6 | 1 1 | 55 | | 0.021042 |
|
||
| 6 3 | 1 1 | 32 | | -0.014652 |
|
||
| 7 2 | 1 1 | 17 | | 0.014652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690289 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.690289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.008345
|
||
|
||
|
||
Printed all double excitations greater than 0.199826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.9596 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0839 % / 91.9565 %
|
||
|
||
||T1||/||T2|| : 0.2735
|
||
|
||
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 | | -0.180131 |
|
||
| 3 6 | 1 1 | 55 | | -0.180128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 2 2 | 9 1 1 1 | 39 31 | (-) 15531 | 0.365233 |
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.544216 |
|
||
| 8 1 2 2 | 1 9 1 1 | 31 39 | (-) 29907 | 0.365231 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.544220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
|
||
Printed all single excitations greater than 0.052762
|
||
|
||
|
||
Printed all double excitations greater than 0.192915
|
||
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= 0.395314
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142235 3.870404
|
||
2 0.426034 11.592972
|
||
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= 0.426034
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141438 3.848717
|
||
2 0.423868 11.534023
|
||
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= 0.423868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141494 3.850249
|
||
2 0.424022 11.538217
|
||
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= 0.424022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.141490 3.850140
|
||
2 0.424011 11.537917
|
||
|
||
Converged root to diff. 0.000011 for root 2 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.912135175944968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0707 % / 99.7992 %
|
||
|
||
||T1||/||T2|| : 0.0361
|
||
|
||
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 | | -0.018623 |
|
||
| 3 6 | 1 1 | 55 | | -0.018623 |
|
||
| 6 3 | 1 1 | 32 | | 0.012636 |
|
||
| 7 2 | 1 1 | 17 | | 0.012636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698098 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.007213
|
||
|
||
|
||
Printed all double excitations greater than 0.199870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2287 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0915 % / 99.6798 %
|
||
|
||
||T1||/||T2|| : 0.0479
|
||
|
||
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 | | -0.025091 |
|
||
| 3 6 | 1 1 | 55 | | 0.025091 |
|
||
| 6 3 | 1 1 | 32 | | -0.016801 |
|
||
| 7 2 | 1 1 | 17 | | 0.016801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.687904 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.687904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.009564
|
||
|
||
|
||
Printed all double excitations greater than 0.199771
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.141490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148450 4.039529
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148288 4.035126
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148292 4.035229
|
||
|
||
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 -199.187853900123940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0699 % / 99.7937 %
|
||
|
||
||T1||/||T2|| : 0.0370
|
||
|
||
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 | | -0.019226 |
|
||
| 3 6 | 1 1 | 55 | | -0.019226 |
|
||
| 6 3 | 1 1 | 32 | | 0.012942 |
|
||
| 7 2 | 1 1 | 17 | | 0.012942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.698006 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.698006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.007386
|
||
|
||
|
||
Printed all double excitations greater than 0.199864
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6900720290
|
||
Total MP2 energy: -199.3042776956
|
||
Total CC2 energy: -199.3210575506
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8108807 | 22.06519 | 177967.745 | 89.87 |
|
||
| ^1Ag | 2 | 0.8225122 | 22.38170 | 180520.570 | 87.01 |
|
||
| ^1Ag | 3 | 0.8509790 | 23.15632 | 186768.296 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7777575 | 21.16386 | 170698.035 | 96.91 |
|
||
| ^3Ag | 2 | 0.7998022 | 21.76372 | 175536.283 | 95.92 |
|
||
| ^3Ag | 3 | 0.8177084 | 22.25098 | 179466.254 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0777189 | 2.11484 | 17057.329 | 92.20 |
|
||
| ^1B3u | 2 | 0.7100921 | 19.32259 | 155847.201 | 87.20 |
|
||
| ^1B3u | 3 | 0.7460313 | 20.30054 | 163734.939 | 93.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0441824 | 1.20226 | 9696.917 | 98.05 |
|
||
| ^3B3u | 2 | 0.6989373 | 19.01905 | 153399.000 | 95.52 |
|
||
| ^3B3u | 3 | 0.7274363 | 19.79455 | 159653.815 | 96.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0777189 | 2.11484 | 17057.329 | 92.20 |
|
||
| ^1B2u | 2 | 0.7100921 | 19.32259 | 155847.201 | 87.20 |
|
||
| ^1B2u | 3 | 0.7460313 | 20.30054 | 163734.939 | 93.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0441824 | 1.20226 | 9696.917 | 98.05 |
|
||
| ^3B2u | 2 | 0.6989373 | 19.01905 | 153399.000 | 95.52 |
|
||
| ^3B2u | 3 | 0.7274363 | 19.79455 | 159653.815 | 96.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8108817 | 22.06521 | 177967.952 | 89.32 |
|
||
| ^1B1g | 2 | 0.8118067 | 22.09038 | 178170.972 | 89.58 |
|
||
| ^1B1g | 3 | 0.8918248 | 24.26779 | 195732.915 | 92.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.7998028 | 21.76374 | 175536.431 | 95.92 |
|
||
| ^3B1g | 2 | 0.8116599 | 22.08639 | 178138.757 | 95.26 |
|
||
| ^3B1g | 3 | 0.8791918 | 23.92403 | 192960.295 | 96.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4490460 | 12.21916 | 98554.198 | 96.34 |
|
||
| ^1B1u | 2 | 0.7671624 | 20.87555 | 168372.673 | 91.06 |
|
||
| ^1B1u | 3 | 0.8099503 | 22.03987 | 177763.535 | 89.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0842727 | 2.29318 | 18495.729 | 99.52 |
|
||
| ^3B1u | 2 | 0.7378318 | 20.07742 | 161935.350 | 96.94 |
|
||
| ^3B1u | 3 | 0.7563527 | 20.58140 | 166000.220 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1284715 | 3.49589 | 28196.233 | 90.75 |
|
||
| ^1B2g | 2 | 0.6670265 | 18.15072 | 146395.400 | 90.53 |
|
||
| ^1B2g | 3 | 0.7838019 | 21.32833 | 172024.627 | 89.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.1038127 | 2.82489 | 22784.256 | 97.84 |
|
||
| ^3B2g | 2 | 0.6559093 | 17.84820 | 143955.459 | 96.25 |
|
||
| ^3B2g | 3 | 0.7739929 | 21.06142 | 169871.814 | 95.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1284715 | 3.49589 | 28196.233 | 90.75 |
|
||
| ^1B3g | 2 | 0.6670265 | 18.15072 | 146395.400 | 90.53 |
|
||
| ^1B3g | 3 | 0.7838019 | 21.32833 | 172024.627 | 89.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.1038127 | 2.82489 | 22784.257 | 97.84 |
|
||
| ^3B3g | 2 | 0.6559093 | 17.84820 | 143955.460 | 96.25 |
|
||
| ^3B3g | 3 | 0.7739929 | 21.06142 | 169871.795 | 95.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7671622 | 20.87555 | 168372.640 | 91.06 |
|
||
| ^1Au | 2 | 0.7684055 | 20.90938 | 168645.519 | 91.21 |
|
||
| ^1Au | 3 | 0.9342300 | 25.42169 | 205039.793 | 90.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7563518 | 20.58138 | 166000.038 | 96.44 |
|
||
| ^3Au | 2 | 0.7685365 | 20.91294 | 168674.263 | 96.08 |
|
||
| ^3Au | 3 | 0.9238089 | 25.13812 | 202752.619 | 95.74 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.5101768348
|
||
2 ^1Ag -198.4985453050
|
||
3 ^1Ag -198.4700785697
|
||
1 ^3Ag -198.5433000674
|
||
2 ^3Ag -198.5212553870
|
||
3 ^3Ag -198.5033491245
|
||
1 ^1B3u -199.2433386395
|
||
2 ^1B3u -198.6109654481
|
||
3 ^1B3u -198.5750262692
|
||
1 ^3B3u -199.2768751460
|
||
2 ^3B3u -198.6221202706
|
||
3 ^3B3u -198.5936212401
|
||
1 ^1B2u -199.2433386395
|
||
2 ^1B2u -198.6109654481
|
||
3 ^1B2u -198.5750262692
|
||
1 ^3B2u -199.2768751460
|
||
2 ^3B2u -198.6221202706
|
||
3 ^3B2u -198.5936212401
|
||
1 ^1B1g -198.5101758905
|
||
2 ^1B1g -198.5092508638
|
||
3 ^1B1g -198.4292327599
|
||
1 ^3B1g -198.5212547160
|
||
2 ^3B1g -198.5093976469
|
||
3 ^3B1g -198.4418657483
|
||
1 ^1B1u -198.8720115788
|
||
2 ^1B1u -198.5538951957
|
||
3 ^1B1u -198.5111072823
|
||
1 ^3B1u -199.2367848088
|
||
2 ^3B1u -198.5832258002
|
||
3 ^3B1u -198.5647048880
|
||
1 ^1B2g -199.1925860589
|
||
2 ^1B2g -198.6540310203
|
||
3 ^1B2g -198.5372556700
|
||
1 ^3B2g -199.2172448415
|
||
2 ^3B2g -198.6651482104
|
||
3 ^3B2g -198.5470646096
|
||
1 ^1B3g -199.1925860589
|
||
2 ^1B3g -198.6540310203
|
||
3 ^1B3g -198.5372556700
|
||
1 ^3B3g -199.2172448380
|
||
2 ^3B3g -198.6651482072
|
||
3 ^3B3g -198.5470646959
|
||
1 ^1Au -198.5538953471
|
||
2 ^1Au -198.5526520204
|
||
3 ^1Au -198.3868275039
|
||
1 ^3Au -198.5647057195
|
||
2 ^3Au -198.5525210526
|
||
3 ^3Au -198.3972486371
|
||
|
||
|
||
Total SCF energy: -198.6900720290
|
||
Total RSTAR energy: -199.3210575506
|
||
Total CCSD energy: -199.3025235092
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2715301 | 7.38871 | 59593.975 | 0.11 |
|
||
| ^1Ag | 2 | 0.2738462 | 7.45174 | 60102.302 | 0.13 |
|
||
| ^1Ag | 3 | 0.6248391 | 17.00274 | 137136.325 | 14.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7932913 | 21.58655 | 174107.303 | 97.76 |
|
||
| ^3Ag | 2 | 0.8074095 | 21.97073 | 177205.901 | 97.64 |
|
||
| ^3Ag | 3 | 0.8315429 | 22.62743 | 182502.569 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0665779 | 1.81168 | 14612.156 | 86.21 |
|
||
| ^1B3u | 2 | 0.6290452 | 17.11719 | 138059.467 | 13.35 |
|
||
| ^1B3u | 3 | 0.7595259 | 20.66775 | 166696.656 | 93.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0382719 | 1.04143 | 8399.711 | 97.13 |
|
||
| ^3B3u | 2 | 0.5590220 | 15.21176 | 122691.147 | 27.38 |
|
||
| ^3B3u | 3 | 0.7266435 | 19.77297 | 159479.804 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0665779 | 1.81168 | 14612.156 | 86.21 |
|
||
| ^1B2u | 2 | 0.6290452 | 17.11719 | 138059.467 | 13.35 |
|
||
| ^1B2u | 3 | 0.7595259 | 20.66775 | 166696.656 | 93.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0382719 | 1.04143 | 8399.711 | 97.13 |
|
||
| ^3B2u | 2 | 0.5590220 | 15.21176 | 122691.147 | 27.38 |
|
||
| ^3B2u | 3 | 0.7266435 | 19.77297 | 159479.804 | 97.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2715294 | 7.38869 | 59593.822 | 0.05 |
|
||
| ^1B1g | 2 | 0.7567180 | 20.59135 | 166080.414 | 1.22 |
|
||
| ^1B1g | 3 | 0.8540032 | 23.23861 | 187432.046 | 92.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2682641 | 7.29984 | 58877.162 | 0.21 |
|
||
| ^3B1g | 2 | 0.6747942 | 18.36208 | 148100.211 | 1.84 |
|
||
| ^3B1g | 3 | 0.8315403 | 22.62736 | 182501.995 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4475049 | 12.17723 | 98215.963 | 93.00 |
|
||
| ^1B1u | 2 | 0.7479868 | 20.35376 | 164164.118 | 2.45 |
|
||
| ^1B1u | 3 | 0.7861424 | 21.39202 | 172538.320 | 8.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0622261 | 1.69326 | 13657.042 | 99.51 |
|
||
| ^3B1u | 2 | 0.2791619 | 7.59638 | 61268.946 | 0.25 |
|
||
| ^3B1u | 3 | 0.2801658 | 7.62370 | 61489.292 | 0.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.1051038 | 2.86002 | 23067.622 | 80.73 |
|
||
| ^1B2g | 2 | 0.5889910 | 16.02726 | 129268.571 | 19.11 |
|
||
| ^1B2g | 3 | 0.7123511 | 19.38406 | 156342.990 | 93.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0915214 | 2.49042 | 20086.628 | 95.96 |
|
||
| ^3B2g | 2 | 0.5104169 | 13.88915 | 112023.558 | 37.72 |
|
||
| ^3B2g | 3 | 0.6931642 | 18.86196 | 152131.958 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.1051038 | 2.86002 | 23067.622 | 80.73 |
|
||
| ^1B3g | 2 | 0.5889910 | 16.02726 | 129268.571 | 19.11 |
|
||
| ^1B3g | 3 | 0.7123511 | 19.38406 | 156342.990 | 93.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0915214 | 2.49042 | 20086.628 | 95.96 |
|
||
| ^3B3g | 2 | 0.5104169 | 13.88915 | 112023.558 | 37.72 |
|
||
| ^3B3g | 3 | 0.6931642 | 18.86196 | 152131.958 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.2776699 | 7.55578 | 60941.503 | 0.06 |
|
||
| ^1Au | 2 | 0.7479867 | 20.35375 | 164164.108 | 2.45 |
|
||
| ^1Au | 3 | 0.8084212 | 21.99826 | 177427.933 | 92.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.2791620 | 7.59638 | 61268.970 | 0.25 |
|
||
| ^3Au | 2 | 0.6641050 | 18.07122 | 145754.204 | 2.17 |
|
||
| ^3Au | 3 | 0.7908833 | 21.52103 | 173578.812 | 98.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.0309933779
|
||
2 ^1Ag -199.0286772690
|
||
3 ^1Ag -198.6776844321
|
||
1 ^3Ag -198.5092322590
|
||
2 ^3Ag -198.4951140058
|
||
3 ^3Ag -198.4709806116
|
||
1 ^1B3u -199.2359456256
|
||
2 ^1B3u -198.6734782888
|
||
3 ^1B3u -198.5429976516
|
||
1 ^3B3u -199.2642516090
|
||
2 ^3B3u -198.7435015035
|
||
3 ^3B3u -198.5758800505
|
||
1 ^1B2u -199.2359456256
|
||
2 ^1B2u -198.6734782888
|
||
3 ^1B2u -198.5429976516
|
||
1 ^3B2u -199.2642516090
|
||
2 ^3B2u -198.7435015035
|
||
3 ^3B2u -198.5758800505
|
||
1 ^1B1g -199.0309940757
|
||
2 ^1B1g -198.5458054593
|
||
3 ^1B1g -198.4485202631
|
||
1 ^3B1g -199.0342594173
|
||
2 ^3B1g -198.6277292916
|
||
3 ^3B1g -198.4709832273
|
||
1 ^1B1u -198.8550186505
|
||
2 ^1B1u -198.5545367453
|
||
3 ^1B1u -198.5163810711
|
||
1 ^3B1u -199.2402974476
|
||
2 ^3B1u -199.0233616500
|
||
3 ^3B1u -199.0223576770
|
||
1 ^1B2g -199.1974196884
|
||
2 ^1B2g -198.7135325556
|
||
3 ^1B2g -198.5901724261
|
||
1 ^3B2g -199.2110020973
|
||
2 ^3B2g -198.7921066167
|
||
3 ^3B2g -198.6093593000
|
||
1 ^1B3g -199.1974196884
|
||
2 ^1B3g -198.7135325556
|
||
3 ^1B3g -198.5901724261
|
||
1 ^3B3g -199.2110020973
|
||
2 ^3B3g -198.7921066167
|
||
3 ^3B3g -198.6093593000
|
||
1 ^1Au -199.0248535895
|
||
2 ^1Au -198.5545367880
|
||
3 ^1Au -198.4941023546
|
||
1 ^3Au -199.0233615390
|
||
2 ^3Au -198.6384184858
|
||
3 ^3Au -198.5116402433
|
||
|
||
|
||
Total SCF energy: -198.6900720290
|
||
Total RSTAR energy: -199.3025235092
|
||
Total CC3 energy: -199.3361458324
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.1388794 | 3.77910 | 30480.501 | 0.06 |
|
||
| ^1Ag | 2 | 0.1425424 | 3.87878 | 31284.435 | 0.08 |
|
||
| ^1Ag | 3 | 0.5023210 | 13.66885 | 110246.721 | 7.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.7845051 | 21.34747 | 172178.958 | 68.00 |
|
||
| ^3Ag | 2 | 0.7927333 | 21.57137 | 173984.840 | 85.75 |
|
||
| ^3Ag | 3 | 0.8053991 | 21.91602 | 176764.666 | 94.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.0594394 | 1.61743 | 13045.449 | 79.06 |
|
||
| ^1B3u | 2 | 0.5010169 | 13.63336 | 109960.492 | 17.81 |
|
||
| ^1B3u | 3 | 0.7545218 | 20.53158 | 165598.401 | 86.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0377350 | 1.02682 | 8281.882 | 95.51 |
|
||
| ^3B3u | 2 | 0.4257263 | 11.58460 | 93436.116 | 34.17 |
|
||
| ^3B3u | 3 | 0.7197311 | 19.58488 | 157962.708 | 95.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.0594394 | 1.61743 | 13045.449 | 79.06 |
|
||
| ^1B2u | 2 | 0.5010169 | 13.63336 | 109960.492 | 17.81 |
|
||
| ^1B2u | 3 | 0.7545218 | 20.53158 | 165598.401 | 86.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0377350 | 1.02682 | 8281.882 | 95.51 |
|
||
| ^3B2u | 2 | 0.4257263 | 11.58460 | 93436.116 | 34.17 |
|
||
| ^3B2u | 3 | 0.7197311 | 19.58488 | 157962.708 | 95.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.1388779 | 3.77906 | 30480.185 | 0.03 |
|
||
| ^1B1g | 2 | 0.5180792 | 14.09765 | 113705.242 | 0.08 |
|
||
| ^1B1g | 3 | 0.8014012 | 21.80724 | 175887.241 | 0.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.1337968 | 3.64080 | 29365.009 | 0.12 |
|
||
| ^3B1g | 2 | 0.4381716 | 11.92325 | 96167.542 | 0.24 |
|
||
| ^3B1g | 3 | 0.7880524 | 21.44400 | 172957.499 | 0.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4234261 | 11.52201 | 92931.291 | 87.54 |
|
||
| ^1B1u | 2 | 0.5076182 | 13.81299 | 111409.306 | 0.09 |
|
||
| ^1B1u | 3 | 0.5816200 | 15.82668 | 127650.829 | 9.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.0799452 | 2.17542 | 17545.944 | 99.44 |
|
||
| ^3B1u | 2 | 0.1482924 | 4.03524 | 32546.416 | 0.14 |
|
||
| ^3B1u | 3 | 0.1494865 | 4.06773 | 32808.485 | 0.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.0868244 | 2.36261 | 19055.763 | 69.00 |
|
||
| ^1B2g | 2 | 0.4701522 | 12.79349 | 103186.481 | 27.66 |
|
||
| ^1B2g | 3 | 0.7094695 | 19.30565 | 155710.563 | 89.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.0818156 | 2.22632 | 17956.448 | 92.37 |
|
||
| ^3B2g | 2 | 0.3840566 | 10.45071 | 84290.687 | 51.19 |
|
||
| ^3B2g | 3 | 0.6901342 | 18.77951 | 151466.938 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.0868244 | 2.36261 | 19055.763 | 69.00 |
|
||
| ^1B3g | 2 | 0.4701522 | 12.79349 | 103186.481 | 27.66 |
|
||
| ^1B3g | 3 | 0.7094695 | 19.30565 | 155710.563 | 89.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.0818156 | 2.22632 | 17956.448 | 92.37 |
|
||
| ^3B3g | 2 | 0.3840566 | 10.45071 | 84290.687 | 51.19 |
|
||
| ^3B3g | 3 | 0.6901342 | 18.77951 | 151466.938 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.1468219 | 3.99523 | 32223.678 | 0.03 |
|
||
| ^1Au | 2 | 0.5076153 | 13.81291 | 111408.670 | 0.09 |
|
||
| ^1Au | 3 | 0.7921465 | 21.55540 | 173856.067 | 1.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.1482919 | 4.03523 | 32546.317 | 0.14 |
|
||
| ^3Au | 2 | 0.4240107 | 11.53792 | 93059.582 | 0.23 |
|
||
| ^3Au | 3 | 0.7746651 | 21.07971 | 170019.343 | 6.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.1972664517
|
||
2 ^1Ag -199.1936034570
|
||
3 ^1Ag -198.8338248069
|
||
1 ^3Ag -198.5516407689
|
||
2 ^3Ag -198.5434125661
|
||
3 ^3Ag -198.5307467472
|
||
1 ^1B3u -199.2767063913
|
||
2 ^1B3u -198.8351289635
|
||
3 ^1B3u -198.5816239951
|
||
1 ^3B3u -199.2984108023
|
||
2 ^3B3u -198.9104195583
|
||
3 ^3B3u -198.6164147685
|
||
1 ^1B2u -199.2767063913
|
||
2 ^1B2u -198.8351289635
|
||
3 ^1B2u -198.5816239951
|
||
1 ^3B2u -199.2984108023
|
||
2 ^3B2u -198.9104195583
|
||
3 ^3B2u -198.6164147685
|
||
1 ^1B1g -199.1972678885
|
||
2 ^1B1g -198.8180666257
|
||
3 ^1B1g -198.5347445903
|
||
1 ^3B1g -199.2023490040
|
||
2 ^3B1g -198.8979742653
|
||
3 ^3B1g -198.5480934765
|
||
1 ^1B1u -198.9127197111
|
||
2 ^1B1u -198.8285276774
|
||
3 ^1B1u -198.7545258549
|
||
1 ^3B1u -199.2562006306
|
||
2 ^3B1u -199.1878534467
|
||
3 ^3B1u -199.1866593730
|
||
1 ^1B2g -199.2493213860
|
||
2 ^1B2g -198.8659936252
|
||
3 ^1B2g -198.6266762986
|
||
1 ^3B2g -199.2543302327
|
||
2 ^3B2g -198.9520892013
|
||
3 ^3B2g -198.6460116788
|
||
1 ^1B3g -199.2493213860
|
||
2 ^1B3g -198.8659936252
|
||
3 ^1B3g -198.6266762986
|
||
1 ^3B3g -199.2543302327
|
||
2 ^3B3g -198.9520892013
|
||
3 ^3B3g -198.6460116788
|
||
1 ^1Au -199.1893239529
|
||
2 ^1Au -198.8285305755
|
||
3 ^1Au -198.5439992968
|
||
1 ^3Au -199.1878539001
|
||
2 ^3Au -198.9121351759
|
||
3 ^3Au -198.5614806990
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 117609.608 29518.926
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:29:46 2020
|
||
Host name : nazare049.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 32 hours 40 minutes 13 seconds
|
||
Total wall time used in DALTON: 8 hours 12 minutes 0 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 04:29:46 2020
|
||
Host name : nazare049.cluster
|