16356 lines
693 KiB
Plaintext
16356 lines
693 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,
|
||
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 20:05:39 2020
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Host name : nazare063.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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Compilation information
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-----------------------
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||
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
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Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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||
Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVQZ
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N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
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||
Charge=9.0 Atoms=2
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||
F 0.0000000 0.0000000000 0.000
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||
F 0.00000000 0.0000000000 2.100
|
||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
|
||
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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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 1.05000000 Isotope 1
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||
|
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The following elements were found: X Y Z
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
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||
|
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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|
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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|
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* The point group was generated by:
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||
|
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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||
|
||
* Group multiplication table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
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||
B3u | 1 -1 -1 1 -1 1 1 -1
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||
B2u | 1 -1 1 -1 -1 1 -1 1
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||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
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||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
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 1.0500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
|
||
|
||
|
||
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: 1.111272 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.111272
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 11.730809 0.000000 1.000000 0.000000
|
||
IC 11.730809 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 43081.34 MHz ( 1.437039 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 38.571428571429 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: 0.66 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.394480 -1.977495 -0.759745
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.851305
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.851305
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.395641 -1.375592 -0.467446
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.608695
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.608695
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.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 0.23 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -198.394787672 3.36D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995388
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.678947801 7.53D-01 -2.84D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.991306
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.696635489 1.71D-01 -1.77D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.996442
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.698178083 5.24D-02 -1.54D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.994639
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.698303325 7.29D-03 -1.25D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995100
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.698306008 8.81D-04 -2.68D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995048
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.698306058 1.02D-04 -4.97D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995052
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.698306059 1.03D-05 -7.01D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.995052
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.698306059 9.93D-07 -6.93D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.698306058509 9.93D-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 -26.39416815 -2.01141248 -0.87806682 0.46065025 0.62412229
|
||
1.36869112 1.91014237 2.03496814 2.63809038 4.10000429
|
||
4.80922540 5.02966579 5.17936477 5.20351934 6.87699679
|
||
10.73910234 11.04533157 11.83638330 11.85174597 14.68897085
|
||
14.85934410 15.17091707 15.36824872
|
||
|
||
2 B3u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742
|
||
4.24771320 5.12303149 5.70781068 11.41891400 11.44173259
|
||
14.36107642 14.79075871 15.08405393 16.11568403 31.28572851
|
||
33.83530205
|
||
|
||
3 B2u -0.91470882 0.54313562 1.56536059 2.07852090 4.24144742
|
||
4.24771320 5.12303149 5.70781068 11.41891400 11.44173259
|
||
14.36107642 14.79075871 15.08405393 16.11568403 31.28572851
|
||
33.83530205
|
||
|
||
4 B1g 1.36869112 4.10000429 5.17936477 11.04533157 11.83638330
|
||
14.85934410 15.17091707 31.15157723
|
||
|
||
5 B1u -26.39353789 -1.39197132 0.35386082 0.65113396 0.96752909
|
||
1.83290387 1.95955517 2.45141948 4.07987942 4.63809146
|
||
5.30470863 5.40689364 5.57864814 6.97939553 8.47037640
|
||
11.53635703 11.96519729 12.81063825 13.56535489 14.83475186
|
||
15.00607213 15.56757211
|
||
|
||
6 B2g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573
|
||
5.20897793 5.61120751 6.94493975 12.37440060 13.92224915
|
||
14.34809026 15.27644333 15.87945923 17.20498563 31.72636106
|
||
34.36034349
|
||
|
||
7 B3g -0.57852379 0.67743047 2.16768835 2.55890081 4.71753573
|
||
5.20897793 5.61120751 6.94493975 12.37440060 13.92224915
|
||
14.34809026 15.27644333 15.87945923 17.20498563 31.72636106
|
||
34.36034349
|
||
|
||
8 Au 1.83290387 5.30470863 5.57864814 11.96519729 13.56535489
|
||
15.00607213 15.69993944 31.45758284
|
||
|
||
E(LUMO) : 0.35386082 au (symmetry 5)
|
||
- E(HOMO) : -0.57852379 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.93238460 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.604 0.322
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.698306058509
|
||
@ Nuclear repulsion: 38.571428571429
|
||
@ Electronic energy: -237.269734629938
|
||
|
||
@ Final gradient norm: 0.000000992906
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.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 0.7084 -0.0084 0.0035 0.0869 -0.0146 0.0000 0.1861
|
||
2 F :s 0.0055 0.6194 0.2340 0.0636 -0.0292 0.0000 1.0557
|
||
3 F :s -0.0001 0.0060 -0.0228 -0.8698 0.2053 -0.0000 -1.9374
|
||
4 F :s -0.0017 -0.0201 0.0228 0.0649 -0.0120 0.0000 1.9639
|
||
5 F :s -0.0020 -0.0724 0.1744 3.0622 -0.3819 0.0000 3.1783
|
||
6 F :pz -0.0078 -0.1948 0.6521 -0.1332 -0.1744 -0.0000 -0.0989
|
||
7 F :pz 0.0039 -0.0125 -0.0036 0.1147 0.5287 0.0000 -0.6272
|
||
8 F :pz 0.0045 0.0366 -0.0043 -0.5775 -2.4452 0.0000 2.6671
|
||
9 F :pz 0.0018 0.0372 -0.0511 0.2503 1.4826 -0.0000 -0.7975
|
||
10 F :dxx -0.0006 0.0006 0.0011 -0.0315 0.0047 -0.0044 -0.0657
|
||
11 F :dyy -0.0006 0.0006 0.0011 -0.0315 0.0047 0.0044 -0.0657
|
||
12 F :dzz -0.0001 0.0030 -0.0031 -0.0320 0.0072 0.0000 -0.0545
|
||
13 F :dxx 0.0010 -0.0030 0.0012 -0.0582 0.0073 -0.0261 -0.1460
|
||
14 F :dyy 0.0010 -0.0030 0.0012 -0.0582 0.0073 0.0261 -0.1460
|
||
15 F :dzz -0.0009 0.0071 -0.0116 -0.0678 0.0422 -0.0000 -0.1470
|
||
16 F :dxx -0.0000 0.0008 -0.0099 -0.5756 0.1548 -0.3270 -1.2424
|
||
17 F :dyy -0.0000 0.0008 -0.0099 -0.5756 0.1548 0.3270 -1.2424
|
||
18 F :dzz 0.0002 0.0108 -0.0284 -0.5783 0.1282 -0.0000 -0.8309
|
||
19 F :fxxz -0.0001 0.0004 -0.0005 0.0034 0.0128 0.0005 -0.0112
|
||
20 F :fyyz -0.0001 0.0004 -0.0005 0.0034 0.0128 -0.0005 -0.0112
|
||
22 F :fxxz -0.0001 -0.0014 -0.0031 0.0553 0.2618 0.0041 -0.2927
|
||
23 F :fyyz -0.0001 -0.0014 -0.0031 0.0553 0.2618 -0.0041 -0.2927
|
||
24 F :fzzz -0.0002 -0.0058 0.0024 0.0608 0.2539 -0.0000 -0.2895
|
||
25 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 0.0066 -0.0205
|
||
26 F :g500 -0.0003 0.0005 -0.0002 -0.0210 0.0038 0.0000 -0.0410
|
||
27 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 0.0068 -0.0493
|
||
28 F :g500 -0.0001 0.0003 -0.0001 -0.0105 0.0019 -0.0066 -0.0205
|
||
29 F :g500 -0.0001 0.0004 -0.0001 -0.0209 0.0052 -0.0068 -0.0493
|
||
30 F :g500 0.0000 0.0008 -0.0007 -0.0104 0.0023 0.0000 -0.0233
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.1345 -0.0369 -0.0000 0.0339 0.3999 -0.0000
|
||
2 F :s -0.8231 -0.2450 -0.0000 0.3356 0.8337 -0.0000
|
||
3 F :s 1.2374 0.5519 0.0000 -0.1500 -5.6743 0.0000
|
||
4 F :s -1.6708 -1.9443 -0.0000 -0.3375 9.5748 -0.0000
|
||
5 F :s -1.6272 0.2445 0.0000 0.5880 2.8394 -0.0000
|
||
6 F :pz -0.4340 0.3566 0.0000 -0.5881 0.0583 0.0000
|
||
7 F :pz -1.1164 1.6152 -0.0000 0.1436 -0.3733 0.0000
|
||
8 F :pz 5.0796 -5.6941 -0.0000 0.4560 1.4078 -0.0000
|
||
9 F :pz -0.9187 0.1491 -0.0000 -0.2120 -0.1542 0.0000
|
||
10 F :dxx 0.0407 0.0166 0.0089 0.0310 -0.1714 -0.0729
|
||
11 F :dyy 0.0407 0.0166 -0.0089 0.0310 -0.1714 0.0729
|
||
12 F :dzz 0.0465 0.0013 0.0000 -0.0863 -0.1663 -0.0000
|
||
13 F :dxx 0.0800 0.0059 -0.0052 0.0031 -0.4084 -0.0179
|
||
14 F :dyy 0.0800 0.0059 0.0052 0.0031 -0.4084 0.0179
|
||
15 F :dzz 0.0918 0.1298 0.0000 -0.0624 -0.5083 0.0000
|
||
16 F :dxx 0.4971 -0.1156 -0.0924 -0.3715 -1.4547 0.2177
|
||
17 F :dyy 0.4971 -0.1156 0.0924 -0.3715 -1.4547 -0.2177
|
||
18 F :dzz 0.9190 0.7799 0.0000 0.2717 -1.5914 0.0000
|
||
19 F :fxxz -0.0251 0.0189 0.0273 -0.0097 -0.0049 0.0058
|
||
20 F :fyyz -0.0251 0.0189 -0.0273 -0.0097 -0.0049 -0.0058
|
||
21 F :fzzz -0.0219 0.0205 0.0000 0.0014 -0.0018 0.0000
|
||
22 F :fxxz -0.5352 0.6830 -0.3205 -0.0379 -0.2486 -0.0450
|
||
23 F :fyyz -0.5352 0.6830 0.3205 -0.0379 -0.2486 0.0450
|
||
24 F :fzzz -0.5435 0.6793 0.0000 0.0315 -0.1461 0.0000
|
||
25 F :g500 0.0169 0.0132 0.0076 0.0211 -0.0627 -0.0470
|
||
26 F :g500 0.0339 0.0264 0.0000 0.0422 -0.1254 -0.0000
|
||
27 F :g500 0.0232 -0.0023 0.0092 -0.0429 -0.1216 -0.0555
|
||
28 F :g500 0.0169 0.0132 -0.0076 0.0211 -0.0627 0.0470
|
||
29 F :g500 0.0232 -0.0023 -0.0092 -0.0429 -0.1216 0.0555
|
||
30 F :g500 0.0112 -0.0115 -0.0000 -0.0485 -0.0601 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582
|
||
2 F :px -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599
|
||
3 F :px 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906
|
||
4 F :px -0.0431 1.0511 -0.0868 -0.6627 0.2093 -0.0000 0.6511
|
||
5 F :dxz -0.0038 0.0024 0.0107 0.0022 -0.0758 -0.0000 0.0325
|
||
6 F :dxz -0.0067 0.0037 0.0661 0.0108 -0.0215 0.0000 0.0264
|
||
7 F :dxz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219
|
||
8 F :fxxx -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701
|
||
9 F :fxyy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701
|
||
10 F :fxzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749
|
||
11 F :fxxx -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466
|
||
12 F :fxyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466
|
||
13 F :fxzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197
|
||
14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172
|
||
15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172
|
||
16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 -0.0000 0.0218
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0032 -0.0000 -0.5733 5.2873
|
||
2 F :px -0.1307 0.0000 0.2050 -2.5226
|
||
3 F :px 0.4099 0.0000 1.2135 -5.7027
|
||
4 F :px 0.0072 0.0000 0.0627 -1.0857
|
||
5 F :dxz 0.1366 -0.0000 -0.0048 -0.0139
|
||
6 F :dxz -0.0435 -0.0000 0.4146 0.1627
|
||
7 F :dxz -0.4448 -0.0000 -0.0898 -0.0094
|
||
8 F :fxxx 0.0029 -0.0020 -0.0540 0.0287
|
||
9 F :fxyy 0.0029 0.0059 -0.0540 0.0287
|
||
10 F :fxzz -0.0317 -0.0000 0.1004 0.0981
|
||
11 F :fxxx -0.1700 -0.0090 -0.1290 0.5630
|
||
12 F :fxyy -0.1700 0.0270 -0.1290 0.5630
|
||
13 F :fxzz 0.2513 -0.0000 -0.1953 0.5147
|
||
14 F :g500 0.0810 -0.1409 0.1120 -0.0095
|
||
15 F :g500 0.0810 0.4228 0.1120 -0.0095
|
||
16 F :g500 0.1100 0.0000 -0.2220 -0.0273
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6717 -0.3000 0.1849 -0.7109 -0.2785 -0.0000 -0.5582
|
||
2 F :py -0.0031 0.4949 -0.0301 -1.6208 0.2285 0.0000 1.2599
|
||
3 F :py 0.0008 -2.3525 0.1964 6.9488 -1.2623 0.0000 -6.7906
|
||
4 F :py -0.0431 1.0511 -0.0868 -0.6627 0.2093 0.0000 0.6511
|
||
5 F :dyz -0.0038 0.0024 0.0107 0.0022 -0.0758 0.0000 0.0325
|
||
6 F :dyz -0.0067 0.0037 0.0661 0.0108 -0.0215 -0.0000 0.0264
|
||
7 F :dyz -0.0166 0.0176 0.6392 0.1191 0.3339 0.0000 -0.1219
|
||
8 F :fxxy -0.0001 0.0127 0.0005 -0.0324 0.0197 -0.0415 0.0701
|
||
9 F :fyyy -0.0001 0.0127 0.0005 -0.0324 0.0197 0.0138 0.0701
|
||
10 F :fyzz 0.0015 0.0105 -0.0032 -0.0313 0.0012 -0.0000 0.0749
|
||
11 F :fxxy -0.0012 0.2462 -0.0161 -0.7585 0.1332 0.4346 1.0466
|
||
12 F :fyyy -0.0012 0.2462 -0.0161 -0.7585 0.1332 -0.1449 1.0466
|
||
13 F :fyzz 0.0044 0.2454 0.0013 -0.7651 0.4795 -0.0000 0.9197
|
||
14 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 -0.0084 0.0172
|
||
15 F :g500 -0.0005 -0.0008 -0.0133 0.0001 -0.0562 0.0028 0.0172
|
||
16 F :g500 -0.0014 0.0011 -0.0113 -0.0022 -0.0499 0.0000 0.0218
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0032 -0.0000 -0.5733 5.2873
|
||
2 F :py -0.1307 0.0000 0.2050 -2.5226
|
||
3 F :py 0.4099 0.0000 1.2135 -5.7027
|
||
4 F :py 0.0072 0.0000 0.0627 -1.0857
|
||
5 F :dyz 0.1366 0.0000 -0.0048 -0.0139
|
||
6 F :dyz -0.0435 -0.0000 0.4146 0.1627
|
||
7 F :dyz -0.4448 -0.0000 -0.0898 -0.0094
|
||
8 F :fxxy 0.0029 0.0059 -0.0540 0.0287
|
||
9 F :fyyy 0.0029 -0.0020 -0.0540 0.0287
|
||
10 F :fyzz -0.0317 0.0000 0.1004 0.0981
|
||
11 F :fxxy -0.1700 0.0270 -0.1290 0.5630
|
||
12 F :fyyy -0.1700 -0.0090 -0.1290 0.5630
|
||
13 F :fyzz 0.2513 -0.0000 -0.1953 0.5147
|
||
14 F :g500 0.0810 0.4228 0.1120 -0.0095
|
||
15 F :g500 0.0810 -0.1409 0.1120 -0.0095
|
||
16 F :g500 0.1100 0.0000 -0.2220 -0.0273
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0087 -0.0179 0.1459 -0.0059 -0.0000 -0.1794 -0.0404
|
||
2 F :dxy 0.0521 0.0104 0.0359 -0.1746 0.0000 3.9186 0.8975
|
||
3 F :dxy 0.6540 0.1848 -0.4354 0.0098 -0.0000 0.1043 -0.0077
|
||
4 F :fxyz -0.0010 -0.0546 -0.0117 -0.0419 -0.0000 -0.1802 0.7930
|
||
5 F :fxyz -0.0082 0.6410 0.0899 0.0982 0.0000 0.0690 -0.3094
|
||
6 F :g500 -0.0132 -0.0151 0.0939 -0.0561 -0.2036 -0.5004 -0.1171
|
||
7 F :g500 -0.0132 -0.0151 0.0939 -0.0561 0.2036 -0.5004 -0.1171
|
||
8 F :g500 -0.0136 -0.0184 0.1110 0.4489 0.0000 -0.4692 -0.0967
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7828
|
||
2 F :dxy 15.3194
|
||
3 F :dxy -0.4255
|
||
6 F :g500 -1.6345
|
||
7 F :g500 -1.6345
|
||
8 F :g500 -1.6394
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7085 -0.0037 0.0059 -0.0319 0.0983 0.0000 0.0914
|
||
2 F :s 0.0057 0.6897 -0.2952 -0.2628 0.1204 0.0000 0.4707
|
||
3 F :s 0.0001 0.0062 0.1222 0.0550 -1.4413 0.0000 -0.1042
|
||
4 F :s -0.0015 0.0137 -0.1559 0.3784 -1.2696 0.0000 -1.5546
|
||
5 F :s -0.0018 0.0394 -2.9432 1.0067 13.9040 -0.0000 -2.2711
|
||
6 F :pz -0.0076 0.1836 0.3867 0.7149 0.1001 -0.0000 0.7483
|
||
7 F :pz 0.0046 -0.0017 0.0532 -0.0638 -0.0360 0.0000 0.0089
|
||
8 F :pz 0.0017 -0.0303 -0.0161 0.1092 -0.0591 -0.0000 1.2739
|
||
9 F :pz 0.0017 -0.0261 1.9191 -1.4713 -3.9583 0.0000 1.6040
|
||
10 F :dxx -0.0005 0.0023 -0.0009 0.0040 -0.0411 -0.0019 -0.0130
|
||
11 F :dyy -0.0005 0.0023 -0.0009 0.0040 -0.0411 0.0019 -0.0130
|
||
12 F :dzz -0.0002 0.0001 -0.0092 0.0233 -0.0316 -0.0000 -0.0687
|
||
13 F :dxx 0.0009 0.0002 -0.0031 0.0138 -0.0957 -0.0401 -0.0484
|
||
14 F :dyy 0.0009 0.0002 -0.0031 0.0138 -0.0957 0.0401 -0.0484
|
||
15 F :dzz -0.0006 -0.0018 0.0588 -0.0525 -0.1437 0.0000 0.1949
|
||
16 F :dxx 0.0001 0.0059 0.1186 0.0156 -1.2747 -0.4387 -0.0270
|
||
17 F :dyy 0.0001 0.0059 0.1186 0.0156 -1.2747 0.4387 -0.0270
|
||
18 F :dzz 0.0005 -0.0013 -0.1628 0.5008 -0.9793 0.0000 -1.8295
|
||
19 F :fxxz -0.0002 0.0000 0.0047 -0.0065 -0.0003 -0.0004 0.0180
|
||
20 F :fyyz -0.0002 0.0000 0.0047 -0.0065 -0.0003 0.0004 0.0180
|
||
22 F :fxxz 0.0000 0.0012 0.0287 -0.0379 -0.0003 -0.0006 0.0388
|
||
23 F :fyyz 0.0000 0.0012 0.0287 -0.0379 -0.0003 0.0006 0.0388
|
||
24 F :fzzz 0.0000 0.0021 0.0768 -0.1104 -0.0553 0.0000 0.2775
|
||
25 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 0.0093 0.0006
|
||
26 F :g500 -0.0003 0.0008 0.0031 -0.0001 -0.0311 0.0000 0.0012
|
||
27 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 0.0076 -0.0189
|
||
28 F :g500 -0.0001 0.0004 0.0016 -0.0000 -0.0156 -0.0093 0.0006
|
||
29 F :g500 -0.0001 0.0006 -0.0015 0.0063 -0.0277 -0.0076 -0.0189
|
||
30 F :g500 -0.0000 0.0001 -0.0071 0.0128 -0.0074 -0.0000 -0.0403
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s -0.2179 -0.0751 0.0219 -0.0000 0.3898
|
||
2 F :s -1.2788 -0.3289 0.0420 -0.0000 0.8452
|
||
3 F :s 3.0592 0.4004 2.1740 -0.0000 -6.8561
|
||
4 F :s -1.7940 5.1299 -4.5121 0.0000 9.9917
|
||
5 F :s -13.8188 1.8990 -5.7527 0.0000 9.9723
|
||
6 F :pz 0.0636 -0.2108 -0.4081 -0.0000 -0.1533
|
||
7 F :pz -0.0139 5.8745 0.7994 -0.0000 0.1771
|
||
8 F :pz 0.8075 -26.5073 -1.4269 0.0000 -1.9089
|
||
9 F :pz 3.0948 -0.8151 2.0734 -0.0000 -1.7029
|
||
10 F :dxx 0.0828 0.0138 0.0177 0.0742 -0.1685
|
||
11 F :dyy 0.0828 0.0138 0.0177 -0.0742 -0.1685
|
||
12 F :dzz 0.0551 0.0705 -0.0577 -0.0000 -0.1791
|
||
13 F :dxx 0.2192 0.0920 0.0436 0.0064 -0.5095
|
||
14 F :dyy 0.2192 0.0920 0.0436 -0.0064 -0.5095
|
||
15 F :dzz 0.2887 -0.2978 0.6634 -0.0000 -0.5993
|
||
16 F :dxx 2.2525 0.4688 1.0069 -0.2303 -2.4019
|
||
17 F :dyy 2.2525 0.4688 1.0069 0.2303 -2.4019
|
||
18 F :dzz 1.2185 4.5277 -0.7898 -0.0000 -1.6270
|
||
19 F :fxxz 0.0000 0.0318 0.0479 0.0104 0.0151
|
||
20 F :fyyz 0.0000 0.0318 0.0479 -0.0104 0.0151
|
||
21 F :fzzz -0.0049 0.0458 0.0187 0.0000 0.0160
|
||
22 F :fxxz -0.0431 2.1120 0.4059 -0.1569 0.2057
|
||
23 F :fyyz -0.0431 2.1120 0.4059 0.1569 0.2057
|
||
24 F :fzzz 0.0765 1.9764 1.0360 -0.0000 0.0781
|
||
25 F :g500 0.0318 0.0026 0.0232 0.0478 -0.0650
|
||
26 F :g500 0.0637 0.0053 0.0463 0.0000 -0.1300
|
||
27 F :g500 0.0568 0.0127 0.0039 0.0412 -0.1353
|
||
28 F :g500 0.0318 0.0026 0.0232 -0.0478 -0.0650
|
||
29 F :g500 0.0568 0.0127 0.0039 -0.0412 -0.1353
|
||
30 F :g500 0.0150 0.0458 -0.0626 -0.0000 -0.0606
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186
|
||
2 F :px -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002
|
||
3 F :px 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755
|
||
4 F :px 0.0538 -1.8972 -1.3026 -0.2595 -0.0000 1.0655 -0.1451
|
||
5 F :dxz 0.0004 -0.0015 0.0043 0.0092 -0.0000 0.0610 0.1367
|
||
6 F :dxz 0.0012 -0.0072 0.0402 -0.0819 0.0000 0.0700 0.0567
|
||
7 F :dxz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866
|
||
8 F :fxxx 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233
|
||
9 F :fxyy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233
|
||
10 F :fxzz 0.0005 -0.0115 -0.0216 -0.0304 -0.0000 0.0568 -0.0596
|
||
11 F :fxxx 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761
|
||
12 F :fxyy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761
|
||
13 F :fxzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702
|
||
14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947
|
||
15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947
|
||
16 F :g500 0.0002 0.0004 -0.0037 0.0171 -0.0000 0.0230 0.0640
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0696 0.0000 0.1887 5.2645
|
||
2 F :px 0.5974 0.0000 0.0602 -2.4023
|
||
3 F :px -2.3698 -0.0000 -0.6189 -6.0544
|
||
4 F :px -0.1726 0.0000 -0.2101 -0.9379
|
||
5 F :dxz 0.0991 0.0000 -0.1091 -0.0141
|
||
6 F :dxz -0.0553 -0.0000 2.5992 -0.2698
|
||
7 F :dxz 1.4169 0.0000 0.6316 -0.1074
|
||
8 F :fxxx -0.0179 0.0104 0.0033 0.0408
|
||
9 F :fxyy -0.0179 -0.0311 0.0033 0.0408
|
||
10 F :fxzz 0.0512 -0.0000 -0.0648 0.0344
|
||
11 F :fxxx 0.3249 0.0052 0.0647 0.5887
|
||
12 F :fxyy 0.3249 -0.0156 0.0647 0.5887
|
||
13 F :fxzz -0.7914 0.0000 -0.2635 0.6679
|
||
14 F :g500 0.0523 -0.1478 -0.4554 0.0332
|
||
15 F :g500 0.0523 0.4434 -0.4554 0.0332
|
||
16 F :g500 0.0422 0.0000 -0.1185 0.0289
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7650 0.3131 -0.5848 -0.2425 0.0000 -0.5081 0.4186
|
||
2 F :py -0.0026 -0.5691 -1.3510 -1.6497 -0.0000 1.3257 -1.3002
|
||
3 F :py 0.0034 2.6454 5.8135 6.7281 0.0000 -6.9708 5.6755
|
||
4 F :py 0.0538 -1.8972 -1.3026 -0.2595 0.0000 1.0655 -0.1451
|
||
5 F :dyz 0.0004 -0.0015 0.0043 0.0092 0.0000 0.0610 0.1367
|
||
6 F :dyz 0.0012 -0.0072 0.0402 -0.0819 -0.0000 0.0700 0.0567
|
||
7 F :dyz 0.0010 0.0431 0.7865 -1.5430 -0.0000 -0.4931 -1.5866
|
||
8 F :fxxy 0.0003 -0.0122 -0.0270 -0.0172 -0.0403 0.0703 -0.0233
|
||
9 F :fyyy 0.0003 -0.0122 -0.0270 -0.0172 0.0134 0.0703 -0.0233
|
||
10 F :fyzz 0.0005 -0.0115 -0.0216 -0.0304 0.0000 0.0568 -0.0596
|
||
11 F :fxxy 0.0008 -0.2698 -0.6233 -0.6942 0.4712 1.0068 -0.7761
|
||
12 F :fyyy 0.0008 -0.2698 -0.6233 -0.6942 -0.1571 1.0068 -0.7761
|
||
13 F :fyzz 0.0013 -0.2795 -0.6825 -0.6196 -0.0000 1.1422 -0.2702
|
||
14 F :g500 -0.0001 -0.0022 -0.0140 0.0264 0.0041 0.0420 0.0947
|
||
15 F :g500 -0.0001 -0.0022 -0.0140 0.0264 -0.0014 0.0420 0.0947
|
||
16 F :g500 0.0002 0.0004 -0.0037 0.0171 0.0000 0.0230 0.0640
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0696 0.0000 0.1887 5.2645
|
||
2 F :py 0.5974 0.0000 0.0602 -2.4023
|
||
3 F :py -2.3698 -0.0000 -0.6189 -6.0544
|
||
4 F :py -0.1726 0.0000 -0.2101 -0.9379
|
||
5 F :dyz 0.0991 0.0000 -0.1091 -0.0141
|
||
6 F :dyz -0.0553 -0.0000 2.5992 -0.2698
|
||
7 F :dyz 1.4169 -0.0000 0.6316 -0.1074
|
||
8 F :fxxy -0.0179 -0.0311 0.0033 0.0408
|
||
9 F :fyyy -0.0179 0.0104 0.0033 0.0408
|
||
10 F :fyzz 0.0512 0.0000 -0.0648 0.0344
|
||
11 F :fxxy 0.3249 -0.0156 0.0647 0.5887
|
||
12 F :fyyy 0.3249 0.0052 0.0647 0.5887
|
||
13 F :fyzz -0.7914 0.0000 -0.2635 0.6679
|
||
14 F :g500 0.0523 0.4434 -0.4554 0.0332
|
||
15 F :g500 0.0523 -0.1478 -0.4554 0.0332
|
||
16 F :g500 0.0422 0.0000 -0.1185 0.0289
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0038 -0.1484 0.0648 0.0000 -0.0150 -0.2076 -0.0042
|
||
2 F :dxy 0.0802 -0.0129 -0.0066 -0.0000 0.5900 4.0772 0.0528
|
||
3 F :dxy 0.8773 0.4606 -0.5323 -0.0000 0.1260 0.1356 -0.1754
|
||
4 F :fxyz 0.0009 -0.0208 -0.0672 0.0000 -0.2003 0.0399 -0.8214
|
||
5 F :fxyz 0.0013 0.3138 0.8967 -0.0000 -0.1343 0.0089 0.5891
|
||
6 F :g500 -0.0186 -0.0957 0.0419 -0.2047 -0.1556 -0.5023 0.0255
|
||
7 F :g500 -0.0186 -0.0957 0.0419 0.2047 -0.1556 -0.5023 0.0255
|
||
8 F :g500 -0.0153 -0.0824 0.0532 0.0000 0.4128 -0.6021 -0.1865
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7959
|
||
2 F :dxy 15.3463
|
||
3 F :dxy -0.4871
|
||
6 F :g500 -1.6346
|
||
7 F :g500 -1.6346
|
||
8 F :g500 -1.6255
|
||
|
||
Total CPU time used in SIRIUS : 0.65 seconds
|
||
Total wall time used in SIRIUS : 0.34 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:05:40 2020
|
||
Host name : nazare063.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 -26.3942
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.3935
|
||
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 : -199.2399483860700968
|
||
Iter. 1: Coupled cluster CC2 energy : -199.2399162154153203
|
||
Iter. 2: Coupled cluster CC2 energy : -199.2433397305501330
|
||
Iter. 3: Coupled cluster CC2 energy : -199.2436905247312779
|
||
Iter. 4: Coupled cluster CC2 energy : -199.2436185222801441
|
||
Iter. 5: Coupled cluster CC2 energy : -199.2436202553012095
|
||
Iter. 6: Coupled cluster CC2 energy : -199.2436226479454717
|
||
Iter. 7: Coupled cluster CC2 energy : -199.2436226789859290
|
||
Iter. 8: Coupled cluster CC2 energy : -199.2436226731290674
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.243622673129
|
||
Final 2-norm of the CC vector function: 2.03137286D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6983060585
|
||
|
||
Total MP2 energy: -199.2399483861
|
||
|
||
Total CC2 energy: -199.2436226731
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8527136717 23.2035193427
|
||
2 0.9024877752 24.5579415958
|
||
3 0.9655663262 26.2743962814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.390909001394107
|
||
@@ 1 2 -198.341134897927105
|
||
@@ 1 3 -198.278056346966196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5857 %
|
||
|
||
Double Excitation Contribution : 3.4143 %
|
||
|
||
||T1||/||T2|| : 5.3187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.687485 |
|
||
| 7 7 | 1 1 | 128 | | -0.687485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.038556 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.038556 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.040904 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040904 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.045167 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.045167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.196556
|
||
|
||
Printed all double excitations greater than 0.036956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6327 %
|
||
|
||
Double Excitation Contribution : 4.3673 %
|
||
|
||
||T1||/||T2|| : 4.6795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.657559 |
|
||
| 7 7 | 1 1 | 128 | | 0.657559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.067147 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.050242 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.050242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9351
|
||
|
||
Printed all single excitations greater than 0.195584
|
||
|
||
Printed all double excitations greater than 0.041796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5669 %
|
||
|
||
Double Excitation Contribution : 3.4331 %
|
||
|
||
||T1||/||T2|| : 5.3036
|
||
|
||
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 | | 0.928580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.046320 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.046320 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.050735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9323
|
||
|
||
Printed all single excitations greater than 0.196537
|
||
|
||
Printed all double excitations greater than 0.037057
|
||
|
||
--------------------------
|
||
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.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8112752192 22.0759216886
|
||
2 0.8378675807 22.7995366563
|
||
3 0.9333809405 25.3985873874
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.432347453969328
|
||
@@ 1 2 -198.405755092399232
|
||
@@ 1 3 -198.310241732585382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9718 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4625 % / 0.5657 %
|
||
|
||
||T1||/||T2|| : 9.8110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.657111 |
|
||
| 7 7 | 1 1 | 128 | | 0.657111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.027676 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.020373 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.020373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9302
|
||
|
||
|
||
Printed all single excitations greater than 0.198969
|
||
|
||
|
||
Printed all double excitations greater than 0.020280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3985 % / 0.8374 %
|
||
|
||
||T1||/||T2|| : 8.9396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.686575 |
|
||
| 7 7 | 1 1 | 128 | | 0.686575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.033135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.022234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4212 % / 0.7904 %
|
||
|
||
||T1||/||T2|| : 9.0297
|
||
|
||
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 | | 0.954274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.023616 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.024055 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.024055 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.029666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198785
|
||
|
||
|
||
Printed all double excitations greater than 0.022014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
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 0.4223634937 11.4930953028
|
||
2 0.7071788662 19.2433158342
|
||
3 0.9161773515 24.9304539148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.821259179449811
|
||
@@ 2 2 -198.536443806898490
|
||
@@ 2 3 -198.327445321677288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1493 %
|
||
|
||
Double Excitation Contribution : 2.8507 %
|
||
|
||
||T1||/||T2|| : 5.8377
|
||
|
||
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 | | 0.869057 |
|
||
| 5 6 | 2 1 | 82 | | 0.454478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.056258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.197129
|
||
|
||
Printed all double excitations greater than 0.033768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9674 %
|
||
|
||
Double Excitation Contribution : 4.0326 %
|
||
|
||
||T1||/||T2|| : 4.8783
|
||
|
||
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 | | -0.434870 |
|
||
| 5 6 | 2 1 | 82 | | 0.867134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.047889 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.041771 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.055755 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.056006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195926
|
||
|
||
Printed all double excitations greater than 0.040163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7209 %
|
||
|
||
Double Excitation Contribution : 5.2791 %
|
||
|
||
||T1||/||T2|| : 4.2359
|
||
|
||
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 | | 0.959409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.053426 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.049113 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.059885 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.091866 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.056187 |
|
||
| 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.046759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194649
|
||
|
||
Printed all double excitations greater than 0.045953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
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 0.3663783974 9.9696633377
|
||
2 0.6896669844 18.7667932884
|
||
3 0.8951320841 24.3577830595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.877244275734398
|
||
@@ 2 2 -198.553955688765569
|
||
@@ 2 3 -198.348490589015341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2724 % / 0.6377 %
|
||
|
||
||T1||/||T2|| : 10.4344
|
||
|
||
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 | | 0.847935 |
|
||
| 5 6 | 2 1 | 82 | | 0.509835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.026704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4662 % / 0.9504 %
|
||
|
||
||T1||/||T2|| : 8.3419
|
||
|
||
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 | | -0.489473 |
|
||
| 5 6 | 2 1 | 82 | | 0.844736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024275 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.024279 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6450 % / 1.2172 %
|
||
|
||
||T1||/||T2|| : 7.2595
|
||
|
||
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 | | 0.954946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.042372 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.029457 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.045485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.198129
|
||
|
||
|
||
Printed all double excitations greater than 0.027292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
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 0.4223634937 11.4930953028
|
||
2 0.7071788662 19.2433158342
|
||
3 0.9161773515 24.9304539148
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.821259179449783
|
||
@@ 3 2 -198.536443806898490
|
||
@@ 3 3 -198.327445321677288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4931 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1493 %
|
||
|
||
Double Excitation Contribution : 2.8507 %
|
||
|
||
||T1||/||T2|| : 5.8377
|
||
|
||
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 | | 0.869057 |
|
||
| 5 7 | 2 1 | 90 | | 0.454478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.056258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.197129
|
||
|
||
Printed all double excitations greater than 0.033768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9674 %
|
||
|
||
Double Excitation Contribution : 4.0326 %
|
||
|
||
||T1||/||T2|| : 4.8783
|
||
|
||
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 | | -0.434870 |
|
||
| 5 7 | 2 1 | 90 | | 0.867134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.041771 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.047889 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.055755 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.056006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.195926
|
||
|
||
Printed all double excitations greater than 0.040163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7209 %
|
||
|
||
Double Excitation Contribution : 5.2791 %
|
||
|
||
||T1||/||T2|| : 4.2359
|
||
|
||
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 | | 0.959409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.053426 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.049113 |
|
||
| 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.046759 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.059885 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.091866 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.056187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.194649
|
||
|
||
Printed all double excitations greater than 0.045953
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
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 0.3663783974 9.9696633377
|
||
2 0.6896669844 18.7667932884
|
||
3 0.8951320841 24.3577830595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.877244275734398
|
||
@@ 3 2 -198.553955688765569
|
||
@@ 3 3 -198.348490589015341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2724 % / 0.6377 %
|
||
|
||
||T1||/||T2|| : 10.4344
|
||
|
||
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 | | 0.847935 |
|
||
| 5 7 | 2 1 | 90 | | 0.509835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.026704 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4662 % / 0.9504 %
|
||
|
||
||T1||/||T2|| : 8.3419
|
||
|
||
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 | | -0.489473 |
|
||
| 5 7 | 2 1 | 90 | | 0.844736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024275 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.024279 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6450 % / 1.2172 %
|
||
|
||
||T1||/||T2|| : 7.2595
|
||
|
||
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 | | 0.954946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.042372 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.029457 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.045485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.198129
|
||
|
||
|
||
Printed all double excitations greater than 0.027292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
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 0.8527137847 23.2035224165
|
||
2 0.8527638026 23.2048834726
|
||
3 1.0084550971 27.4414591050
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.390908888431653
|
||
@@ 4 2 -198.390858870540143
|
||
@@ 4 3 -198.235167576053840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1730 %
|
||
|
||
Double Excitation Contribution : 3.8270 %
|
||
|
||
||T1||/||T2|| : 5.0130
|
||
|
||
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 | | 0.685808 |
|
||
| 7 6 | 1 1 | 55 | | 0.686221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042308 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.039348 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042286 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.039326 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.045056 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.045084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196136
|
||
|
||
Printed all double excitations greater than 0.039125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3662 %
|
||
|
||
Double Excitation Contribution : 3.6338 %
|
||
|
||
||T1||/||T2|| : 5.1497
|
||
|
||
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 | | 0.685659 |
|
||
| 7 6 | 1 1 | 55 | | -0.685596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.044876 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.044873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.196333
|
||
|
||
Printed all double excitations greater than 0.038125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.4415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7108 %
|
||
|
||
Double Excitation Contribution : 5.2892 %
|
||
|
||
||T1||/||T2|| : 4.2316
|
||
|
||
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 | | 0.682234 |
|
||
| 3 2 | 1 1 | 17 | | 0.682291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.066832 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.066826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.194639
|
||
|
||
Printed all double excitations greater than 0.045997
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
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 0.8378686804 22.7995665793
|
||
2 0.8532886250 23.2191646175
|
||
3 1.0012037859 27.2441408905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.405753992749737
|
||
@@ 4 2 -198.390334048104648
|
||
@@ 4 3 -198.242418887232162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3985 % / 0.8373 %
|
||
|
||
||T1||/||T2|| : 8.9397
|
||
|
||
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 | | 0.686576 |
|
||
| 7 6 | 1 1 | 55 | | 0.686573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005130 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.004840 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.006864 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004721 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005130 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.006864 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004721 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004840 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.004872 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.004872 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007592 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.006863 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | 0.006863 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.006552 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.006552 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.007592 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013021 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.014590 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008005 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007026 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005119 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005584 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009774 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004826 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005602 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007922 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010601 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007706 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009143 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.017302 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008255 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006033 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006994 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015827 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.008879 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007620 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.015782 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008813 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007687 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.006033 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.006994 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.017302 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.008255 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013021 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.014590 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.008006 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007026 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.015783 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008813 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.007687 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.005119 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.005584 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.009774 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004826 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.005602 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.008879 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.007922 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.010601 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007706 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009143 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.015827 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007620 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006730 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.012973 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.012742 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.020647 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021891 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.005481 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006445 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.010278 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.007718 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006936 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.005761 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008548 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004581 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006649 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007580 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012388 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.009032 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008091 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | -0.006730 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.012973 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.012742 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.020647 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021891 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005480 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006445 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.012388 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009032 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008091 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.008312 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | 0.004643 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.010278 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007718 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006936 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | -0.005761 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.008548 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | -0.004581 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006649 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.007579 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.008313 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
|
||
Printed all single excitations greater than 0.198760
|
||
|
||
|
||
Printed all double excitations greater than 0.004447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4340 % / 0.9341 %
|
||
|
||
||T1||/||T2|| : 8.4909
|
||
|
||
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 | | -0.693818 |
|
||
| 7 6 | 1 1 | 55 | | 0.693819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005220 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004830 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.007092 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004830 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005220 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.007092 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004830 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004830 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.005368 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.005368 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.007983 |
|
||
| 8 1 5 1 | 2 2 1 2 | 48 29 | (+) 15856 | 0.008356 |
|
||
| 7 1 6 1 | 9 27 1 2 | 63 54 | (+) 17971 | -0.008356 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.007120 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.007120 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.007983 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013765 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.015098 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.008242 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007095 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005215 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005693 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.009971 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004919 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.005710 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.008104 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.010840 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007874 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009340 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020281 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008492 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.006145 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007118 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.017283 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.009642 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007463 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.016507 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.009190 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.007841 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.006145 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.007118 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020281 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008492 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.013765 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.015098 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.008242 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.007095 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.016507 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.009190 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.007841 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005215 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005693 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.009971 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | 0.004919 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.005710 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.009642 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.008104 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.010840 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.007874 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.009340 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.017283 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007463 |
|
||
| 8 5 1 1 | 8 1 1 2 | 8 29 | (-) 41200 | -0.006958 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.013586 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.013392 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.021470 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.022723 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.005619 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006609 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.011009 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.007885 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.006865 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (+) 41129 | -0.005955 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.008812 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (+) 41130 | -0.004744 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006869 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.007802 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.013106 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.009407 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008334 |
|
||
| 6 5 3 1 | 7 26 1 2 | 38 54 | (-) 43330 | 0.006958 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013586 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.013392 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.021470 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.022723 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.005619 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006609 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.013106 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.009407 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008334 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.010210 |
|
||
| 4 5 5 1 | 8 26 1 2 | 54 54 | (-) 43346 | -0.004799 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.011009 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.007885 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006865 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (+) 43274 | 0.005955 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.008812 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (+) 43275 | 0.004744 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.006869 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.007802 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.010210 |
|
||
| 2 5 7 1 | 9 28 1 1 | 78 28 | (-) 41186 | 0.004799 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005619 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.198627
|
||
|
||
|
||
Printed all double excitations greater than 0.004679
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.2441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6895 % / 1.3011 %
|
||
|
||
||T1||/||T2|| : 7.0168
|
||
|
||
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 | | 0.686521 |
|
||
| 3 2 | 1 1 | 17 | | 0.686663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.031576 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.031567 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.034000 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.033990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028218
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7021870557 19.1074817602
|
||
2 0.7079565630 19.2644780395
|
||
3 0.8514543792 23.1692522485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.541435617419779
|
||
@@ 5 2 -198.535666110138010
|
||
@@ 5 3 -198.392168293970315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2600 %
|
||
|
||
Double Excitation Contribution : 3.7400 %
|
||
|
||
||T1||/||T2|| : 5.0733
|
||
|
||
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 | | 0.691515 |
|
||
| 3 7 | 1 1 | 129 | | -0.691515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.046193 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.046193 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060981 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.060981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196224
|
||
|
||
Printed all double excitations greater than 0.038678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9961 %
|
||
|
||
Double Excitation Contribution : 4.0039 %
|
||
|
||
||T1||/||T2|| : 4.8965
|
||
|
||
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 | | 0.636915 |
|
||
| 3 7 | 1 1 | 129 | | 0.636915 |
|
||
| 5 1 | 1 2 | 29 | | 0.314118 |
|
||
| 5 1 | 2 2 | 30 | | 0.206108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.049051 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.049051 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056808 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.046274 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.046274 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.056808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.195955
|
||
|
||
Printed all double excitations greater than 0.040019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5187 %
|
||
|
||
Double Excitation Contribution : 3.4813 %
|
||
|
||
||T1||/||T2|| : 5.2654
|
||
|
||
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 | | -0.242633 |
|
||
| 3 7 | 1 1 | 129 | | -0.242633 |
|
||
| 5 1 | 1 2 | 29 | | 0.891595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.072755 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.038978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.196488
|
||
|
||
Printed all double excitations greater than 0.037316
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6684952712 18.1906816666
|
||
2 0.6830529265 18.5868156195
|
||
3 0.6904687292 18.7886098747
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.575127401951505
|
||
@@ 5 2 -198.560569746602397
|
||
@@ 5 3 -198.553153943946910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4228 % / 0.6920 %
|
||
|
||
||T1||/||T2|| : 9.4185
|
||
|
||
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 | | 0.661959 |
|
||
| 3 7 | 1 1 | 129 | | 0.661959 |
|
||
| 5 1 | 1 2 | 29 | | -0.214374 |
|
||
| 5 1 | 2 2 | 30 | | -0.204127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.023064 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.023064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2362 % / 0.4579 %
|
||
|
||
||T1||/||T2|| : 11.9609
|
||
|
||
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 | | 0.210319 |
|
||
| 3 7 | 1 1 | 129 | | 0.210319 |
|
||
| 5 1 | 1 2 | 29 | | 0.796289 |
|
||
| 5 1 | 2 2 | 30 | | 0.507971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.005629 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.005909 |
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.004891 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | -0.004754 |
|
||
| 5 1 1 1 | 28 2 1 1 | 28 2 | (-) 171 | -0.004128 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.005016 |
|
||
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.003408 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.007346 |
|
||
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 4011 | 0.004370 |
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.008397 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.008397 |
|
||
| 5 1 1 1 | 3 3 1 2 | 3 30 | (-) 4150 | -0.004764 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.007044 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.006515 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003868 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003868 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.014397 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.004180 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.003342 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.005268 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004245 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.004891 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | -0.004754 |
|
||
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.003408 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.011413 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.013459 |
|
||
| 6 1 2 1 | 3 2 1 2 | 59 29 | (+) 4063 | -0.003482 |
|
||
| 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | -0.004416 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.007576 |
|
||
| 6 1 2 1 | 4 3 1 2 | 60 30 | (+) 4207 | -0.004179 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007199 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.007454 |
|
||
| 7 1 3 1 | 14 2 1 1 | 85 2 | (-) 228 | -0.003486 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.007667 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003558 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (+) 4090 | -0.003839 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004235 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.009641 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006613 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (+) 4657 | -0.003597 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.004023 |
|
||
| 7 1 3 1 | 11 6 1 2 | 82 33 | (-) 4658 | -0.004004 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.007667 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003558 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (+) 4105 | -0.003839 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004235 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.009641 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006613 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (+) 4672 | -0.003597 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.004023 |
|
||
| 1 1 5 1 | 11 6 1 2 | 97 33 | (-) 4673 | -0.004004 |
|
||
| 2 1 6 1 | 10 1 1 2 | 123 28 | (+) 3984 | 0.004526 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.007295 |
|
||
| 3 1 7 1 | 15 2 1 2 | 143 29 | (-) 4147 | -0.003601 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 8037 | 0.004580 |
|
||
| 5 3 1 3 | 14 3 1 1 | 14 72 | (-) 10167 | 0.004580 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.007711 |
|
||
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004331 |
|
||
| 3 5 7 5 | 11 5 1 1 | 139 89 | (-) 12723 | 0.003472 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.003759 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.004872 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.004400 |
|
||
| 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003520 |
|
||
| 1 6 5 6 | 27 3 1 1 | 113 115 | (-) 16415 | -0.004835 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.004696 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.004296 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.010784 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005931 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.005695 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.004400 |
|
||
| 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003520 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.006582 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.004696 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.004296 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.010784 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005931 |
|
||
| 1 7 5 7 | 12 3 1 1 | 98 130 | (-) 18545 | -0.004835 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.004872 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.005695 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.012333 |
|
||
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.004917 |
|
||
| 8 1 3 2 | 8 1 1 1 | 66 31 | (+) 23852 | -0.004343 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.006816 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.007182 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | 0.003351 |
|
||
| 2 6 5 5 | 15 4 1 1 | 81 69 | (+) 28275 | 0.003480 |
|
||
| 1 6 6 5 | 1 3 1 1 | 82 68 | (+) 28160 | -0.003972 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.012333 |
|
||
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.004917 |
|
||
| 5 1 3 3 | 28 1 1 1 | 66 39 | (+) 38236 | -0.004343 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.006816 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.007182 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | 0.003351 |
|
||
| 4 7 6 5 | 8 4 1 1 | 89 69 | (+) 41739 | 0.003480 |
|
||
| 1 7 7 5 | 1 3 1 1 | 90 68 | (+) 41624 | -0.003972 |
|
||
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.006582 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.003759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199305
|
||
|
||
|
||
Printed all double excitations greater than 0.003333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4288 % / 0.8604 %
|
||
|
||
||T1||/||T2|| : 8.7505
|
||
|
||
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 | | -0.698622 |
|
||
| 3 7 | 1 1 | 129 | | 0.698622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.023025 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.023025 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.024797 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.024797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022708
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6030832259 16.4107293699
|
||
2 0.7242251066 19.7071676306
|
||
3 0.7828659649 21.3028665548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.640539447253559
|
||
@@ 6 2 -198.519397566515266
|
||
@@ 6 3 -198.460756708264626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1126 %
|
||
|
||
Double Excitation Contribution : 3.8874 %
|
||
|
||
||T1||/||T2|| : 4.9723
|
||
|
||
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 | | 0.966142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.063683 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.046429 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.054804 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.044742 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.046651 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.040642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.196074
|
||
|
||
Printed all double excitations greater than 0.039433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8963 %
|
||
|
||
Double Excitation Contribution : 4.1037 %
|
||
|
||
||T1||/||T2|| : 4.8341
|
||
|
||
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 | | 0.860762 |
|
||
| 5 2 | 2 1 | 32 | | 0.436854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.047337 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.076436 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.047553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.195853
|
||
|
||
Printed all double excitations greater than 0.040515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1117 %
|
||
|
||
Double Excitation Contribution : 3.8883 %
|
||
|
||
||T1||/||T2|| : 4.9718
|
||
|
||
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 | | 0.954123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.062739 |
|
||
| 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | -0.039446 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.056427 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.047952 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.046551 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.040985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.196073
|
||
|
||
Printed all double excitations greater than 0.039437
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5902888346 16.0625762721
|
||
2 0.6772255232 18.4282439084
|
||
3 0.7786506078 21.1881608530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.653333838569125
|
||
@@ 6 2 -198.566397149935170
|
||
@@ 6 3 -198.464972065372081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4511 % / 0.8763 %
|
||
|
||
||T1||/||T2|| : 8.6220
|
||
|
||
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 | | 0.978530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031762 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029741 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.024446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3232 % / 0.8505 %
|
||
|
||
||T1||/||T2|| : 9.1760
|
||
|
||
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 | | 0.846724 |
|
||
| 5 2 | 2 1 | 32 | | 0.504627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.021862 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | -0.023247 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.035999 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.021888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198823
|
||
|
||
|
||
Printed all double excitations greater than 0.021668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4698 % / 0.9339 %
|
||
|
||
||T1||/||T2|| : 8.3807
|
||
|
||
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 | | 0.975836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.031524 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.029783 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.027239 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.024387 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.023799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023696
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6030832259 16.4107293699
|
||
2 0.7242251066 19.7071676306
|
||
3 0.7828659649 21.3028665548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.640539447253559
|
||
@@ 7 2 -198.519397566515266
|
||
@@ 7 3 -198.460756708264626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1126 %
|
||
|
||
Double Excitation Contribution : 3.8874 %
|
||
|
||
||T1||/||T2|| : 4.9723
|
||
|
||
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 | | 0.966142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.063683 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.046429 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.054804 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.040642 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.046651 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.044742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.196074
|
||
|
||
Printed all double excitations greater than 0.039433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8963 %
|
||
|
||
Double Excitation Contribution : 4.1037 %
|
||
|
||
||T1||/||T2|| : 4.8341
|
||
|
||
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 | | 0.860762 |
|
||
| 5 3 | 2 1 | 40 | | 0.436854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.047337 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.076436 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.047553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.195853
|
||
|
||
Printed all double excitations greater than 0.040515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3029 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1117 %
|
||
|
||
Double Excitation Contribution : 3.8883 %
|
||
|
||
||T1||/||T2|| : 4.9718
|
||
|
||
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 | | 0.954123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.062739 |
|
||
| 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | -0.039446 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.047952 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.056427 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.040985 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.046551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.196073
|
||
|
||
Printed all double excitations greater than 0.039437
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 91
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5902888346 16.0625762721
|
||
2 0.6772255232 18.4282439084
|
||
3 0.7786506078 21.1881608530
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.653333838569125
|
||
@@ 7 2 -198.566397149935142
|
||
@@ 7 3 -198.464972065372081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4511 % / 0.8763 %
|
||
|
||
||T1||/||T2|| : 8.6220
|
||
|
||
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 | | 0.978530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031762 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029741 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.024446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198668
|
||
|
||
|
||
Printed all double excitations greater than 0.023042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3232 % / 0.8505 %
|
||
|
||
||T1||/||T2|| : 9.1760
|
||
|
||
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 | | 0.846724 |
|
||
| 5 3 | 2 1 | 40 | | 0.504627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.021862 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | -0.023247 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.035999 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.021888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198823
|
||
|
||
|
||
Printed all double excitations greater than 0.021668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1882 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4698 % / 0.9339 %
|
||
|
||
||T1||/||T2|| : 8.3807
|
||
|
||
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 | | 0.975836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.031524 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.029783 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.024387 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.027239 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.023799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023696
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7021863053 19.1074613400
|
||
2 0.7048962944 19.1812038956
|
||
3 1.1594348060 31.5498259731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.541436367847638
|
||
@@ 8 2 -198.538726378710663
|
||
@@ 8 3 -198.084187867106408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2601 %
|
||
|
||
Double Excitation Contribution : 3.7399 %
|
||
|
||
||T1||/||T2|| : 5.0733
|
||
|
||
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 | | 0.691521 |
|
||
| 3 6 | 1 1 | 55 | | 0.691509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.046194 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
Printed all single excitations greater than 0.196224
|
||
|
||
Printed all double excitations greater than 0.038678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3831 %
|
||
|
||
Double Excitation Contribution : 3.6169 %
|
||
|
||
||T1||/||T2|| : 5.1622
|
||
|
||
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 | | 0.691767 |
|
||
| 3 6 | 1 1 | 55 | | -0.691763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.046218 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.046218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196350
|
||
|
||
Printed all double excitations greater than 0.038036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6627 %
|
||
|
||
Double Excitation Contribution : 5.3373 %
|
||
|
||
||T1||/||T2|| : 4.2114
|
||
|
||
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 | | 0.686129 |
|
||
| 7 2 | 1 1 | 17 | | 0.686028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.066291 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.066300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.194590
|
||
|
||
Printed all double excitations greater than 0.046205
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6904696039 18.7886336764
|
||
2 0.7055150178 19.1980402141
|
||
3 1.1524194089 31.3589273072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.553153069252147
|
||
@@ 8 2 -198.538107655373153
|
||
@@ 8 3 -198.091203264205717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4288 % / 0.8603 %
|
||
|
||
||T1||/||T2|| : 8.7507
|
||
|
||
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 | | 0.698593 |
|
||
| 3 6 | 1 1 | 55 | | 0.698650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.023028 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198707
|
||
|
||
|
||
Printed all double excitations greater than 0.022708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4544 % / 0.9245 %
|
||
|
||
||T1||/||T2|| : 8.4570
|
||
|
||
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 | | 0.699799 |
|
||
| 3 6 | 1 1 | 55 | | -0.699752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.009019 |
|
||
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.009019 |
|
||
| 1 4 5 1 | 15 1 1 1 | 101 1 | (-) 101 | 0.007058 |
|
||
| 2 4 6 1 | 3 1 1 1 | 116 1 | (-) 116 | -0.007058 |
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.023386 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.023387 |
|
||
| 5 3 1 2 | 3 4 1 1 | 3 20 | (-) 2720 | 0.006714 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | -0.006126 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | -0.005774 |
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.014003 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.006125 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.005773 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.014003 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | -0.005445 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | -0.006165 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.005445 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.006165 |
|
||
| 3 3 7 2 | 3 3 1 1 | 131 19 | (-) 2705 | -0.006714 |
|
||
| 5 2 1 3 | 2 3 1 1 | 2 34 | (-) 4721 | -0.009541 |
|
||
| 5 2 1 3 | 17 3 1 1 | 17 34 | (-) 4736 | 0.007839 |
|
||
| 7 2 3 3 | 15 3 1 1 | 86 34 | (-) 4805 | 0.004817 |
|
||
| 7 2 3 3 | 3 12 1 1 | 74 43 | (-) 6080 | -0.004817 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (+) 5981 | -0.006450 |
|
||
| 2 2 6 3 | 5 11 1 1 | 118 42 | (-) 5981 | -0.007839 |
|
||
| 3 2 7 3 | 5 11 1 1 | 133 42 | (-) 5996 | 0.009542 |
|
||
| 1 8 5 5 | 5 5 1 1 | 91 51 | (-) 7241 | 0.007950 |
|
||
| 1 8 5 5 | 20 5 1 1 | 106 51 | (-) 7256 | -0.007950 |
|
||
| 5 7 1 6 | 12 14 1 1 | 12 68 | (-) 9593 | -0.009644 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (+) 9608 | 0.008382 |
|
||
| 5 7 1 6 | 27 14 1 1 | 27 68 | (-) 9608 | 0.008452 |
|
||
| 6 7 2 6 | 15 13 1 1 | 71 67 | (-) 9509 | 0.013640 |
|
||
| 7 7 3 6 | 15 13 1 1 | 86 67 | (-) 9524 | -0.010773 |
|
||
| 1 7 5 6 | 10 14 1 1 | 96 68 | (-) 9677 | 0.008556 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (+) 9692 | -0.006909 |
|
||
| 1 7 5 6 | 25 14 1 1 | 111 68 | (-) 9692 | -0.006935 |
|
||
| 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | -0.016157 |
|
||
| 2 7 6 6 | 12 13 1 1 | 125 67 | (+) 9563 | 0.008409 |
|
||
| 2 7 6 6 | 13 13 1 1 | 126 67 | (+) 9564 | 0.004854 |
|
||
| 5 6 1 7 | 16 7 2 1 | 44 76 | (-) 10769 | 0.010772 |
|
||
| 6 6 2 7 | 3 7 1 1 | 59 76 | (-) 10784 | -0.013641 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (+) 10937 | 0.006909 |
|
||
| 6 6 2 7 | 13 8 1 1 | 69 77 | (-) 10937 | 0.006935 |
|
||
| 7 6 3 7 | 13 8 1 1 | 84 77 | (-) 10952 | -0.008556 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (+) 10853 | -0.008382 |
|
||
| 2 6 6 7 | 15 7 1 1 | 128 76 | (-) 10853 | -0.008452 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (+) 10868 | 0.008279 |
|
||
| 3 6 7 7 | 15 7 1 1 | 143 76 | (-) 10868 | 0.009645 |
|
||
| 6 4 1 2 | 1 1 1 1 | 1 31 | (+) 15493 | -0.006124 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.014144 |
|
||
| 6 4 1 2 | 1 2 1 1 | 1 32 | (+) 15609 | -0.004896 |
|
||
| 6 4 1 2 | 1 2 2 1 | 16 32 | (+) 15624 | 0.022148 |
|
||
| 6 4 1 2 | 1 5 2 1 | 16 35 | (+) 15972 | 0.005711 |
|
||
| 6 7 1 5 | 2 2 2 1 | 17 67 | (-) 19685 | -0.005255 |
|
||
| 5 7 2 5 | 1 2 1 1 | 31 67 | (-) 19699 | -0.004882 |
|
||
| 5 7 2 5 | 9 2 1 1 | 39 67 | (+) 19707 | 0.007269 |
|
||
| 5 7 2 5 | 11 2 1 1 | 41 67 | (-) 19709 | -0.004882 |
|
||
| 1 7 6 5 | 10 2 1 1 | 91 67 | (+) 19759 | 0.004955 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (+) 21498 | -0.004925 |
|
||
| 7 1 1 2 | 1 9 1 1 | 1 39 | (+) 29877 | 0.006124 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.014144 |
|
||
| 7 1 1 2 | 1 10 1 1 | 1 40 | (+) 29993 | 0.004896 |
|
||
| 7 1 1 2 | 1 10 2 1 | 16 40 | (+) 30008 | -0.022149 |
|
||
| 7 1 1 2 | 1 13 2 1 | 16 43 | (+) 30356 | -0.005711 |
|
||
| 7 6 1 5 | 2 2 2 1 | 17 67 | (-) 33141 | 0.005254 |
|
||
| 8 6 2 5 | 1 2 1 1 | 31 67 | (+) 33155 | -0.007268 |
|
||
| 8 6 2 5 | 3 2 1 1 | 33 67 | (-) 33157 | -0.004882 |
|
||
| 5 6 3 5 | 20 2 1 1 | 58 67 | (-) 33182 | 0.004882 |
|
||
| 4 6 6 5 | 2 2 1 1 | 83 67 | (+) 33207 | -0.004955 |
|
||
| 8 1 1 1 | 5 27 1 2 | 5 54 | (+) 43381 | -0.006450 |
|
||
| 8 5 1 5 | 2 9 2 1 | 10 93 | (-) 46662 | -0.014360 |
|
||
| 8 5 1 5 | 4 9 2 1 | 12 93 | (-) 46664 | -0.007262 |
|
||
| 7 5 2 5 | 9 8 1 1 | 25 92 | (-) 46593 | -0.005382 |
|
||
| 7 5 2 5 | 9 9 1 1 | 25 93 | (-) 46677 | -0.008104 |
|
||
| 7 5 2 5 | 11 9 1 1 | 27 93 | (-) 46679 | -0.005580 |
|
||
| 6 5 3 5 | 11 12 1 1 | 42 96 | (+) 46946 | -0.009179 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (+) 46620 | 0.007302 |
|
||
| 4 5 5 5 | 6 8 1 1 | 52 92 | (-) 46620 | -0.010313 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (+) 46621 | 0.007327 |
|
||
| 4 5 5 5 | 7 8 1 1 | 53 92 | (-) 46621 | -0.007600 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.018034 |
|
||
| 4 5 5 5 | 8 9 1 1 | 54 93 | (-) 46706 | -0.007712 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (+) 46624 | 0.005188 |
|
||
| 3 5 6 5 | 2 8 1 1 | 56 92 | (-) 46624 | -0.006138 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.016156 |
|
||
| 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.016620 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (+) 46721 | 0.008409 |
|
||
| 3 5 6 5 | 15 9 1 1 | 69 93 | (-) 46721 | -0.006653 |
|
||
| 2 5 7 5 | 10 8 1 1 | 79 92 | (-) 46647 | -0.017228 |
|
||
| 2 5 7 5 | 11 8 1 1 | 80 92 | (+) 46648 | 0.008279 |
|
||
| 2 5 7 5 | 12 8 1 1 | 81 92 | (-) 46649 | -0.007828 |
|
||
| 2 5 7 5 | 1 9 1 1 | 70 93 | (+) 46722 | 0.004854 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (+) 48754 | -0.005188 |
|
||
| 8 6 1 6 | 2 6 1 1 | 2 118 | (-) 48754 | 0.006138 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | -0.018035 |
|
||
| 8 6 1 6 | 7 7 2 1 | 15 119 | (-) 48851 | 0.007712 |
|
||
| 7 6 2 6 | 9 6 1 1 | 25 118 | (-) 48777 | 0.014361 |
|
||
| 7 6 2 6 | 11 6 1 1 | 27 118 | (-) 48779 | 0.007262 |
|
||
| 6 6 3 6 | 9 6 1 1 | 40 118 | (-) 48792 | 0.017229 |
|
||
| 6 6 3 6 | 11 6 1 1 | 42 118 | (-) 48794 | 0.007828 |
|
||
| 3 6 6 6 | 1 5 1 1 | 55 117 | (-) 48723 | 0.005382 |
|
||
| 3 6 6 6 | 1 6 1 1 | 55 118 | (-) 48807 | 0.008104 |
|
||
| 3 6 6 6 | 3 6 1 1 | 57 118 | (-) 48809 | 0.005581 |
|
||
| 3 6 6 6 | 3 9 1 1 | 57 121 | (+) 49061 | 0.009179 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (+) 48750 | -0.007303 |
|
||
| 2 6 7 6 | 13 5 1 1 | 82 117 | (-) 48750 | 0.010314 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (+) 48751 | -0.007328 |
|
||
| 2 6 7 6 | 14 5 1 1 | 83 117 | (-) 48751 | 0.007601 |
|
||
| 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | -0.016621 |
|
||
| 2 6 7 6 | 15 6 1 1 | 84 118 | (-) 48836 | 0.006653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.198616
|
||
|
||
|
||
Printed all double excitations greater than 0.004697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.3589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0094 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6796 % / 1.3110 %
|
||
|
||
||T1||/||T2|| : 7.0169
|
||
|
||
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 | | 0.696970 |
|
||
| 7 2 | 1 1 | 17 | | 0.696951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (+) 2491 | 0.031030 |
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.033567 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (+) 2506 | 0.031031 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.033569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.197999
|
||
|
||
|
||
Printed all double excitations greater than 0.028218
|
||
|
||
|
||
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 : -199.2436226731290674
|
||
Iter. 1: Coupled cluster CCSD energy : -199.2360577903739909
|
||
Iter. 2: Coupled cluster CCSD energy : -199.2420099621894849
|
||
Iter. 3: Coupled cluster CCSD energy : -199.2426800943159719
|
||
Iter. 4: Coupled cluster CCSD energy : -199.2426896899454505
|
||
Iter. 5: Coupled cluster CCSD energy : -199.2427095476499517
|
||
Iter. 6: Coupled cluster CCSD energy : -199.2427038030484709
|
||
Iter. 7: Coupled cluster CCSD energy : -199.2427031839056042
|
||
Iter. 8: Coupled cluster CCSD energy : -199.2427029857035734
|
||
Iter. 9: Coupled cluster CCSD energy : -199.2427028979170416
|
||
Iter. 10: Coupled cluster CCSD energy : -199.2427028897675712
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.242702889768
|
||
Final 2-norm of the CC vector function: 4.88402984D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6983060585
|
||
|
||
Total RSTAR energy: -199.2436226731
|
||
|
||
Total CCSD energy: -199.2427028898
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.8587579446 23.3679923744
|
||
2 0.9144803302 24.8842756183
|
||
3 0.9701232877 26.3983975133
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.383944945146851
|
||
@@ 1 2 -198.328222559537721
|
||
@@ 1 3 -198.272579602042015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3349 %
|
||
|
||
Double Excitation Contribution : 3.6651 %
|
||
|
||
||T1||/||T2|| : 5.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.682369 |
|
||
| 7 7 | 1 1 | 128 | | -0.682369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.040447 |
|
||
| 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.040447 |
|
||
| 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.040891 |
|
||
| 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.040891 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.042725 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | -0.042725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.196301
|
||
|
||
Printed all double excitations greater than 0.038289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0550 %
|
||
|
||
Double Excitation Contribution : 4.9450 %
|
||
|
||
||T1||/||T2|| : 4.3843
|
||
|
||
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 | | 0.265683 |
|
||
| 6 6 | 1 1 | 113 | | 0.643966 |
|
||
| 7 7 | 1 1 | 128 | | 0.643966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | 0.057563 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.056094 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.056094 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | 28921 | 0.046315 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | 29881 | 0.046315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.044475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4488 %
|
||
|
||
Double Excitation Contribution : 3.5512 %
|
||
|
||
||T1||/||T2|| : 5.2114
|
||
|
||
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 | | 0.911842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | 0.041901 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | 0.041901 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | 31066 | 0.053187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9153
|
||
|
||
Printed all single excitations greater than 0.196417
|
||
|
||
Printed all double excitations greater than 0.037689
|
||
|
||
--------------------------
|
||
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 0.8148333030 22.1727420748
|
||
2 0.8438825034 22.9632110276
|
||
3 0.9359514467 25.4685344177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.427869586775785
|
||
@@ 1 2 -198.398820386386035
|
||
@@ 1 3 -198.306751443078099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0917 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3919 % / 0.5165 %
|
||
|
||
||T1||/||T2|| : 10.4447
|
||
|
||
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 | | -0.211975 |
|
||
| 3 3 | 1 1 | 70 | | -0.211975 |
|
||
| 6 6 | 1 1 | 113 | | 0.647817 |
|
||
| 7 7 | 1 1 | 128 | | 0.647817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.025134 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.019716 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.019716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.199090
|
||
|
||
|
||
Printed all double excitations greater than 0.019061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 0.7925 %
|
||
|
||
||T1||/||T2|| : 9.5649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.680903 |
|
||
| 7 7 | 1 1 | 128 | | 0.680903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.031505 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | 0.021013 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9639
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3156 % / 0.8143 %
|
||
|
||
||T1||/||T2|| : 9.3541
|
||
|
||
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 | | 0.952496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.022231 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.022231 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.030681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
|
||
Printed all single excitations greater than 0.198867
|
||
|
||
|
||
Printed all double excitations greater than 0.021260
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4231953631 11.5157316209
|
||
2 0.7151698946 19.4607627776
|
||
3 0.9250516519 25.1719359143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.819507526678592
|
||
@@ 2 2 -198.527532995160442
|
||
@@ 2 3 -198.317651237851777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7792 %
|
||
|
||
Double Excitation Contribution : 3.2208 %
|
||
|
||
||T1||/||T2|| : 5.4816
|
||
|
||
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 | | 0.859043 |
|
||
| 5 6 | 2 1 | 82 | | 0.468651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.040769 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.059305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196753
|
||
|
||
Printed all double excitations greater than 0.035893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9722 %
|
||
|
||
Double Excitation Contribution : 4.0278 %
|
||
|
||
||T1||/||T2|| : 4.8813
|
||
|
||
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 | | -0.453781 |
|
||
| 5 6 | 2 1 | 82 | | 0.854543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.046683 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.043208 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.059453 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.060449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195931
|
||
|
||
Printed all double excitations greater than 0.040139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4638 %
|
||
|
||
Double Excitation Contribution : 5.5362 %
|
||
|
||
||T1||/||T2|| : 4.1307
|
||
|
||
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 | | 0.953785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.050033 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.047998 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.075591 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.103901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.194385
|
||
|
||
Printed all double excitations greater than 0.047058
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3647855548 9.9263198848
|
||
2 0.6966122731 18.9557842084
|
||
3 0.9021412735 24.5485128041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.877917335007339
|
||
@@ 2 2 -198.546090616679834
|
||
@@ 2 3 -198.340561616295219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2248 % / 0.7535 %
|
||
|
||
||T1||/||T2|| : 10.0607
|
||
|
||
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 | | 0.838815 |
|
||
| 5 6 | 2 1 | 82 | | 0.523430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.028170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
|
||
Printed all double excitations greater than 0.019782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3484 % / 0.9519 %
|
||
|
||
||T1||/||T2|| : 8.7125
|
||
|
||
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 | | -0.506182 |
|
||
| 5 6 | 2 1 | 82 | | 0.830314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.024416 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.027363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198695
|
||
|
||
|
||
Printed all double excitations greater than 0.022806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5168 % / 1.3118 %
|
||
|
||
||T1||/||T2|| : 7.3270
|
||
|
||
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 | | 0.945409 |
|
||
| 1 2 | 2 1 | 32 | | -0.202055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.027116 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.038743 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.037915 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.052480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.198163
|
||
|
||
|
||
Printed all double excitations greater than 0.027045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4231953631 11.5157316209
|
||
2 0.7151698946 19.4607627776
|
||
3 0.9250516519 25.1719359143
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.819507526678564
|
||
@@ 3 2 -198.527532995160442
|
||
@@ 3 3 -198.317651237851805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5157 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7792 %
|
||
|
||
Double Excitation Contribution : 3.2208 %
|
||
|
||
||T1||/||T2|| : 5.4816
|
||
|
||
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 | | 0.859043 |
|
||
| 5 7 | 2 1 | 90 | | 0.468651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.040769 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.059305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196753
|
||
|
||
Printed all double excitations greater than 0.035893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9722 %
|
||
|
||
Double Excitation Contribution : 4.0278 %
|
||
|
||
||T1||/||T2|| : 4.8813
|
||
|
||
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 | | -0.453781 |
|
||
| 5 7 | 2 1 | 90 | | 0.854543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.043208 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.046683 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.059453 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.060449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195931
|
||
|
||
Printed all double excitations greater than 0.040139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4638 %
|
||
|
||
Double Excitation Contribution : 5.5362 %
|
||
|
||
||T1||/||T2|| : 4.1307
|
||
|
||
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 | | 0.953785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.050033 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.047998 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.075591 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.103901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.194385
|
||
|
||
Printed all double excitations greater than 0.047058
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3647855548 9.9263198848
|
||
2 0.6966122731 18.9557842084
|
||
3 0.9021412735 24.5485128041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.877917335007311
|
||
@@ 3 2 -198.546090616679805
|
||
@@ 3 3 -198.340561616295219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2248 % / 0.7535 %
|
||
|
||
||T1||/||T2|| : 10.0607
|
||
|
||
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 | | 0.838815 |
|
||
| 5 7 | 2 1 | 90 | | 0.523430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.028170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199019
|
||
|
||
|
||
Printed all double excitations greater than 0.019782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3484 % / 0.9519 %
|
||
|
||
||T1||/||T2|| : 8.7125
|
||
|
||
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 | | -0.506182 |
|
||
| 5 7 | 2 1 | 90 | | 0.830314 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.024416 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.027363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198695
|
||
|
||
|
||
Printed all double excitations greater than 0.022806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5168 % / 1.3118 %
|
||
|
||
||T1||/||T2|| : 7.3270
|
||
|
||
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 | | 0.945409 |
|
||
| 1 3 | 2 1 | 40 | | -0.202055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.038743 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.027116 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.037915 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.052480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.198163
|
||
|
||
|
||
Printed all double excitations greater than 0.027045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8587582184 23.3679998239
|
||
2 0.8600811702 23.4039991744
|
||
3 1.0165124465 27.6607107351
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.383944671382920
|
||
@@ 4 2 -198.382621719555800
|
||
@@ 4 3 -198.226190443298975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8515 %
|
||
|
||
Double Excitation Contribution : 4.1485 %
|
||
|
||
||T1||/||T2|| : 4.8068
|
||
|
||
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 | | 0.680654 |
|
||
| 7 6 | 1 1 | 55 | | 0.680656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.042671 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.042671 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042618 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | 0.042618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.195808
|
||
|
||
Printed all double excitations greater than 0.040736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5587 %
|
||
|
||
Double Excitation Contribution : 3.4413 %
|
||
|
||
||T1||/||T2|| : 5.2970
|
||
|
||
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 | | 0.681588 |
|
||
| 7 6 | 1 1 | 55 | | -0.681583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.042517 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.042517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.196529
|
||
|
||
Printed all double excitations greater than 0.037102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9229 %
|
||
|
||
Double Excitation Contribution : 10.0771 %
|
||
|
||
||T1||/||T2|| : 2.9872
|
||
|
||
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 | | 0.662686 |
|
||
| 3 2 | 1 1 | 17 | | 0.662347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.146123 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.098437 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.098437 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | 46592 | 0.071834 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | 48737 | 0.071877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.189655
|
||
|
||
Printed all double excitations greater than 0.063489
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8438788451 22.9631114817
|
||
2 0.8590354943 23.3755448848
|
||
3 1.0115405474 27.5254184786
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.398824044631681
|
||
@@ 4 2 -198.383667395488970
|
||
@@ 4 3 -198.231162342390746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.7925 %
|
||
|
||
||T1||/||T2|| : 9.5647
|
||
|
||
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 | | 0.680902 |
|
||
| 7 6 | 1 1 | 55 | | 0.680901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.021015 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3085 % / 1.0566 %
|
||
|
||
||T1||/||T2|| : 8.5001
|
||
|
||
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 | | -0.689173 |
|
||
| 7 6 | 1 1 | 55 | | 0.689173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | -0.005481 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | -0.004735 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | -0.004747 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | -0.004735 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005481 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.004747 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004735 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.004735 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005236 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | 0.005236 |
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.022459 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | -0.022420 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | -0.022421 |
|
||
| 8 5 6 6 | 2 10 1 1 | 82 90 | (-) 10406 | -0.012743 |
|
||
| 8 5 6 6 | 3 10 1 1 | 83 90 | (-) 10407 | -0.005805 |
|
||
| 8 5 6 6 | 2 11 1 1 | 82 91 | (-) 10522 | -0.005805 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006189 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.005185 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | -0.005185 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | 0.006189 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.010721 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.013927 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.006701 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.006782 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.005599 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.005119 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.011030 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006290 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.007219 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.011084 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.006338 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.008149 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020341 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.008909 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005021 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.006640 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.015751 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007816 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007308 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.004862 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.016180 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.007985 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008174 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | 0.005021 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | -0.006640 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.020341 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | -0.008909 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | 0.010721 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | -0.013928 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | 0.006701 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | -0.006782 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | 0.004862 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | -0.016180 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | 0.007985 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | -0.008174 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | -0.005599 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | 0.005119 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | -0.011030 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | -0.006290 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | -0.007816 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | 0.007219 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | -0.011084 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | 0.006339 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | -0.008149 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.015751 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | -0.007308 |
|
||
| 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.005038 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | -0.012216 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | 0.013126 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | -0.018117 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | 0.021590 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | -0.004836 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | 0.006611 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | -0.007770 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | 0.006087 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | -0.005687 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007384 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006192 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006143 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | -0.010904 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | 0.007971 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | -0.008058 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.012216 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.013126 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.018117 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.021590 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004836 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006611 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.010904 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.007971 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008058 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | 0.007848 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.007770 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006087 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.005687 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | -0.007384 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | -0.006192 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | -0.006143 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.007848 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005793 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.005793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198630
|
||
|
||
|
||
Printed all double excitations greater than 0.004674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5645 % / 1.3429 %
|
||
|
||
||T1||/||T2|| : 7.1714
|
||
|
||
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 | | 0.680230 |
|
||
| 3 2 | 1 1 | 17 | | 0.680379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 2 1 1 2 | 82 16 | (+) 1822 | -0.029687 |
|
||
| 3 5 1 6 | 1 10 2 1 | 16 90 | (+) 10340 | -0.029681 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.028493 |
|
||
| 7 1 2 5 | 8 7 1 1 | 24 93 | (-) 46592 | -0.038720 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.028488 |
|
||
| 3 2 6 6 | 15 5 1 1 | 69 118 | (-) 48737 | -0.038713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
|
||
Printed all single excitations greater than 0.198083
|
||
|
||
|
||
Printed all double excitations greater than 0.027621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7090958360 19.2954792349
|
||
2 0.7184054335 19.5488062690
|
||
3 0.8552669984 23.2729988959
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.533607053773011
|
||
@@ 5 2 -198.524297456287456
|
||
@@ 5 3 -198.387435891355778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3733 %
|
||
|
||
Double Excitation Contribution : 3.6267 %
|
||
|
||
||T1||/||T2|| : 5.1549
|
||
|
||
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 | | 0.691231 |
|
||
| 3 7 | 1 1 | 129 | | -0.691231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.044631 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.044631 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.056374 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.041031 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.056374 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.041031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196340
|
||
|
||
Printed all double excitations greater than 0.038088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2039 %
|
||
|
||
Double Excitation Contribution : 3.7961 %
|
||
|
||
||T1||/||T2|| : 5.0341
|
||
|
||
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 | | 0.628364 |
|
||
| 3 7 | 1 1 | 129 | | 0.628364 |
|
||
| 5 1 | 1 2 | 29 | | 0.339789 |
|
||
| 5 1 | 2 2 | 30 | | 0.219976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.045177 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.045177 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.050360 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.050360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196167
|
||
|
||
Printed all double excitations greater than 0.038967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1860 %
|
||
|
||
Double Excitation Contribution : 3.8140 %
|
||
|
||
||T1||/||T2|| : 5.0219
|
||
|
||
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 | | -0.269574 |
|
||
| 3 7 | 1 1 | 129 | | -0.269574 |
|
||
| 5 1 | 1 2 | 29 | | 0.872582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.077516 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.045123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.196149
|
||
|
||
Printed all double excitations greater than 0.039059
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6689036159 18.2017932926
|
||
2 0.6794360251 18.4883947241
|
||
3 0.6965659060 18.9545224958
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.573799273833231
|
||
@@ 5 2 -198.563266864702911
|
||
@@ 5 3 -198.546136983764200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1030 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2444 % / 0.6527 %
|
||
|
||
||T1||/||T2|| : 10.5108
|
||
|
||
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 | | 0.503396 |
|
||
| 3 7 | 1 1 | 129 | | 0.503396 |
|
||
| 5 1 | 1 2 | 29 | | -0.534996 |
|
||
| 5 1 | 2 2 | 30 | | -0.416744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.020667 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.020667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2973 % / 0.6007 %
|
||
|
||
||T1||/||T2|| : 10.5051
|
||
|
||
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 | | 0.496648 |
|
||
| 3 7 | 1 1 | 129 | | 0.496648 |
|
||
| 5 1 | 1 2 | 29 | | 0.593511 |
|
||
| 5 1 | 2 2 | 30 | | 0.356555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.004155 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.005137 |
|
||
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.007143 |
|
||
| 5 1 1 1 | 2 2 2 1 | 30 2 | (-) 173 | -0.004631 |
|
||
| 5 1 1 1 | 26 2 2 1 | 54 2 | (-) 197 | -0.006130 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | -0.005635 |
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.012658 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.012658 |
|
||
| 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.005102 |
|
||
| 5 1 1 1 | 6 3 1 2 | 6 30 | (-) 4153 | 0.004189 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.010539 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.010539 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.012460 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.003907 |
|
||
| 5 1 1 1 | 28 4 2 2 | 56 31 | (-) 4346 | -0.004301 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | -0.004663 |
|
||
| 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.004281 |
|
||
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.007143 |
|
||
| 6 1 2 1 | 13 2 1 1 | 69 2 | (-) 212 | -0.006130 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.007994 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.009143 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.006953 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.004853 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.006180 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | 0.006732 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.009264 |
|
||
| 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | -0.006468 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | 0.006732 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.009264 |
|
||
| 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | -0.006468 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.008216 |
|
||
| 2 3 6 3 | 14 2 1 1 | 127 71 | (+) 10137 | 0.004224 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005271 |
|
||
| 3 5 7 5 | 15 2 1 1 | 143 86 | (-) 12298 | -0.004010 |
|
||
| 5 6 1 6 | 1 2 1 1 | 1 114 | (-) 16160 | 0.006464 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | 0.009236 |
|
||
| 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | -0.009787 |
|
||
| 5 6 1 6 | 16 2 1 1 | 16 114 | (-) 16175 | 0.004935 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (+) 16074 | -0.005701 |
|
||
| 6 6 2 6 | 2 1 1 1 | 58 113 | (-) 16074 | 0.006610 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.005912 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | (-) 16101 | 0.004661 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (+) 16243 | 0.004608 |
|
||
| 7 6 3 6 | 13 2 1 1 | 84 114 | (-) 16243 | 0.005994 |
|
||
| 7 6 3 6 | 12 3 1 1 | 83 115 | (-) 16385 | -0.006540 |
|
||
| 1 6 5 6 | 1 1 1 1 | 87 113 | (-) 16103 | 0.005605 |
|
||
| 1 6 5 6 | 16 1 1 1 | 102 113 | (-) 16118 | 0.004208 |
|
||
| 1 6 5 6 | 13 2 1 1 | 99 114 | (-) 16258 | 0.005006 |
|
||
| 1 6 5 6 | 12 3 1 1 | 98 115 | (-) 16400 | -0.005043 |
|
||
| 2 6 6 6 | 3 1 1 1 | 116 113 | (-) 16132 | -0.004634 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | 0.008845 |
|
||
| 2 6 6 6 | 2 2 1 1 | 115 114 | (-) 16274 | 0.005311 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | -0.012374 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (+) 18204 | -0.005701 |
|
||
| 5 7 1 7 | 15 1 2 1 | 43 128 | (-) 18204 | 0.006610 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.005912 |
|
||
| 5 7 1 7 | 1 2 1 1 | 1 129 | (-) 18305 | 0.006464 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (+) 18231 | -0.012363 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (+) 18373 | 0.004408 |
|
||
| 6 7 2 7 | 13 2 1 1 | 69 129 | (-) 18373 | 0.005006 |
|
||
| 6 7 2 7 | 12 3 1 1 | 68 130 | (-) 18515 | -0.005043 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (+) 18233 | -0.004478 |
|
||
| 7 7 3 7 | 1 1 1 1 | 72 128 | (-) 18233 | 0.004208 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | (-) 18246 | 0.004661 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (+) 18388 | 0.004608 |
|
||
| 7 7 3 7 | 13 2 1 1 | 84 129 | (-) 18388 | 0.005994 |
|
||
| 7 7 3 7 | 12 3 1 1 | 83 130 | (-) 18530 | -0.006540 |
|
||
| 1 7 5 7 | 1 1 1 1 | 87 128 | (-) 18248 | 0.005605 |
|
||
| 1 7 5 7 | 15 1 1 1 | 101 128 | (-) 18262 | -0.004634 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | 0.008845 |
|
||
| 1 7 5 7 | 14 2 1 1 | 100 129 | (-) 18404 | 0.005311 |
|
||
| 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.009787 |
|
||
| 3 7 7 7 | 1 1 1 1 | 129 128 | (-) 18290 | 0.004935 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.012374 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | 0.004824 |
|
||
| 1 2 6 1 | 1 1 1 2 | 82 16 | (-) 22128 | 0.005114 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.006270 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.005212 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.018125 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (-) 23918 | 0.006558 |
|
||
| 6 1 1 2 | 1 5 2 1 | 16 35 | (+) 24266 | -0.005948 |
|
||
| 5 6 2 5 | 1 2 1 1 | 31 67 | (+) 27993 | 0.004420 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.006646 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | -0.005518 |
|
||
| 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.004058 |
|
||
| 1 5 6 6 | 1 2 1 1 | 82 82 | (-) 29784 | -0.004125 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | 0.004824 |
|
||
| 1 3 7 1 | 1 1 1 2 | 90 16 | (-) 35592 | 0.005114 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.006270 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.005212 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.018125 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (-) 38302 | 0.006558 |
|
||
| 7 1 1 3 | 1 5 2 1 | 16 43 | (+) 38650 | -0.005948 |
|
||
| 5 7 3 5 | 1 2 1 1 | 39 67 | (+) 41457 | 0.004420 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.006646 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | -0.005518 |
|
||
| 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | -0.004058 |
|
||
| 1 5 7 7 | 1 2 1 1 | 90 90 | (-) 44176 | -0.004125 |
|
||
| 7 2 2 3 | 1 1 1 1 | 17 32 | (+) 49839 | -0.004224 |
|
||
| 6 7 3 6 | 1 1 1 1 | 32 55 | (+) 51786 | 0.012363 |
|
||
| 6 7 3 6 | 2 1 1 1 | 33 55 | (+) 51787 | -0.004408 |
|
||
| 6 7 3 6 | 1 3 1 1 | 32 57 | (+) 51954 | 0.004478 |
|
||
| 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.009236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.003791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8438 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3201 % / 0.8361 %
|
||
|
||
||T1||/||T2|| : 9.2463
|
||
|
||
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 | | -0.698181 |
|
||
| 3 7 | 1 1 | 129 | | 0.698181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.022615 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.022615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021505
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6105150305 16.6129590604
|
||
2 0.7175457028 19.5254118067
|
||
3 0.7910231430 21.5248346644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.632187859284187
|
||
@@ 6 2 -198.525157186982256
|
||
@@ 6 3 -198.451679746719662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1793 %
|
||
|
||
Double Excitation Contribution : 3.8207 %
|
||
|
||
||T1||/||T2|| : 5.0173
|
||
|
||
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 | | 0.964772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.061590 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.041945 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.056702 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.042096 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.044624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.196142
|
||
|
||
Printed all double excitations greater than 0.039093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8033 %
|
||
|
||
Double Excitation Contribution : 6.1967 %
|
||
|
||
||T1||/||T2|| : 3.8907
|
||
|
||
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 | | 0.837633 |
|
||
| 5 2 | 2 1 | 32 | | 0.456424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.075074 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.062516 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.094744 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.062535 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.063795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193704
|
||
|
||
Printed all double excitations greater than 0.049786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2626 %
|
||
|
||
Double Excitation Contribution : 3.7374 %
|
||
|
||
||T1||/||T2|| : 5.0751
|
||
|
||
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 | | 0.952913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.059693 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.056315 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.044224 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.043956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038665
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5965350375 16.2325440996
|
||
2 0.6734846435 18.3264493944
|
||
3 0.7852944758 21.3689496996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.646167852285174
|
||
@@ 6 2 -198.569218246243423
|
||
@@ 6 3 -198.457408413943682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3424 % / 0.8592 %
|
||
|
||
||T1||/||T2|| : 9.0677
|
||
|
||
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 | | 0.976440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.031150 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.025656 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.024695 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.023940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2510 % / 1.1749 %
|
||
|
||
||T1||/||T2|| : 8.3143
|
||
|
||
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 | | 0.831941 |
|
||
| 5 2 | 2 1 | 32 | | 0.522828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.029625 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.043815 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198569
|
||
|
||
|
||
Printed all double excitations greater than 0.023883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 0.9212 %
|
||
|
||
||T1||/||T2|| : 8.8024
|
||
|
||
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 | | 0.973471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.030013 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.025628 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.026793 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.022729 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.023942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6105150305 16.6129590604
|
||
2 0.7175457028 19.5254118067
|
||
3 0.7910231430 21.5248346644
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.632187859284159
|
||
@@ 7 2 -198.525157186982256
|
||
@@ 7 3 -198.451679746719634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6130 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1793 %
|
||
|
||
Double Excitation Contribution : 3.8207 %
|
||
|
||
||T1||/||T2|| : 5.0173
|
||
|
||
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 | | 0.964772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.061590 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.041945 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.056702 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.044624 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.042096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.196142
|
||
|
||
Printed all double excitations greater than 0.039093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8033 %
|
||
|
||
Double Excitation Contribution : 6.1967 %
|
||
|
||
||T1||/||T2|| : 3.8907
|
||
|
||
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 | | 0.837633 |
|
||
| 5 3 | 2 1 | 40 | | 0.456424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.075074 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.062516 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.094744 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.062535 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.063795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193704
|
||
|
||
Printed all double excitations greater than 0.049786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2626 %
|
||
|
||
Double Excitation Contribution : 3.7374 %
|
||
|
||
||T1||/||T2|| : 5.0751
|
||
|
||
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 | | 0.952913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.059693 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.044224 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.056315 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.043956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.196227
|
||
|
||
Printed all double excitations greater than 0.038665
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5965350375 16.2325440996
|
||
2 0.6734846435 18.3264493944
|
||
3 0.7852944758 21.3689496996
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.646167852285174
|
||
@@ 7 2 -198.569218246243423
|
||
@@ 7 3 -198.457408413943654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3424 % / 0.8592 %
|
||
|
||
||T1||/||T2|| : 9.0677
|
||
|
||
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 | | 0.976440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.031150 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.025656 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.024695 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.023940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198795
|
||
|
||
|
||
Printed all double excitations greater than 0.021923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5740 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2510 % / 1.1749 %
|
||
|
||
||T1||/||T2|| : 8.3143
|
||
|
||
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 | | 0.831941 |
|
||
| 5 3 | 2 1 | 40 | | 0.522828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.029625 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.043815 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198569
|
||
|
||
|
||
Printed all double excitations greater than 0.023883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 0.9212 %
|
||
|
||
||T1||/||T2|| : 8.8024
|
||
|
||
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 | | 0.973471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.030013 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.025628 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.022729 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.026793 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.023942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022576
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7090956380 19.2954738459
|
||
2 0.7119308441 19.3726237289
|
||
3 1.1696822444 31.8286729565
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.533607251814686
|
||
@@ 8 2 -198.530772045696608
|
||
@@ 8 3 -198.073020645347839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3732 %
|
||
|
||
Double Excitation Contribution : 3.6268 %
|
||
|
||
||T1||/||T2|| : 5.1549
|
||
|
||
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 | | 0.691231 |
|
||
| 3 6 | 1 1 | 55 | | 0.691231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.044632 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196340
|
||
|
||
Printed all double excitations greater than 0.038088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5050 %
|
||
|
||
Double Excitation Contribution : 3.4950 %
|
||
|
||
||T1||/||T2|| : 5.2547
|
||
|
||
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 | | 0.691510 |
|
||
| 3 6 | 1 1 | 55 | | -0.691510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.044624 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.044624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196474
|
||
|
||
Printed all double excitations greater than 0.037390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3957 %
|
||
|
||
Double Excitation Contribution : 5.6043 %
|
||
|
||
||T1||/||T2|| : 4.1041
|
||
|
||
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 | | 0.684429 |
|
||
| 7 2 | 1 1 | 17 | | 0.684355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | 2491 | 0.073710 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | 2506 | 0.073718 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.052462 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.052467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.194315
|
||
|
||
Printed all double excitations greater than 0.047347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6965621187 18.9544194385
|
||
2 0.7123582207 19.3842532389
|
||
3 1.1602309586 31.5714903879
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.546140771052677
|
||
@@ 8 2 -198.530344669056888
|
||
@@ 8 3 -198.082471931125752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3201 % / 0.8362 %
|
||
|
||
||T1||/||T2|| : 9.2456
|
||
|
||
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 | | 0.698183 |
|
||
| 3 6 | 1 1 | 55 | | 0.698182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.022620 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198840
|
||
|
||
|
||
Printed all double excitations greater than 0.021506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7713 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3402 % / 0.8885 %
|
||
|
||
||T1||/||T2|| : 8.9660
|
||
|
||
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 | | 0.699536 |
|
||
| 3 6 | 1 1 | 55 | | -0.699536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.022670 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.022670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.5715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5295 % / 2.4241 %
|
||
|
||
||T1||/||T2|| : 5.7320
|
||
|
||
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 | | 0.692793 |
|
||
| 7 2 | 1 1 | 17 | | 0.692788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 4 2 1 1 | 60 18 | (-) 2491 | 0.037089 |
|
||
| 7 3 3 2 | 4 2 1 1 | 75 18 | (-) 2506 | 0.037089 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.049506 |
|
||
| 1 4 6 2 | 9 1 1 1 | 90 31 | (-) 15582 | 0.036666 |
|
||
| 1 4 6 2 | 8 2 1 1 | 89 32 | (-) 15697 | 0.036221 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.049506 |
|
||
| 3 1 5 2 | 15 10 1 1 | 81 40 | (-) 30073 | 0.036221 |
|
||
| 4 1 6 2 | 1 9 1 1 | 82 39 | (-) 29958 | 0.036666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.197024
|
||
|
||
|
||
Printed all double excitations greater than 0.034373
|
||
|
||
|
||
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 : -199.2427028897675712
|
||
Iter. 1: Coupled cluster CC3 energy : -199.2581551683779253
|
||
Iter. 2: Coupled cluster CC3 energy : -199.2576781080869068
|
||
Iter. 3: Coupled cluster CC3 energy : -199.2579803621987651
|
||
Iter. 4: Coupled cluster CC3 energy : -199.2580149092498800
|
||
Iter. 5: Coupled cluster CC3 energy : -199.2580023552647219
|
||
Iter. 6: Coupled cluster CC3 energy : -199.2580040373009638
|
||
Iter. 7: Coupled cluster CC3 energy : -199.2580038049882774
|
||
Iter. 8: Coupled cluster CC3 energy : -199.2580037053895410
|
||
Iter. 9: Coupled cluster CC3 energy : -199.2580036966873251
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.258003696687
|
||
Final 2-norm of the CC vector function: 7.06040881D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.6983060585
|
||
|
||
Total RSTAR energy: -199.2427028898
|
||
|
||
Total CC3 energy: -199.2580036967
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.970123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8484842376 23.0884305866
|
||
2 0.8746321597 23.7999517394
|
||
3 0.8773738581 23.8745571483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.409519459043111
|
||
@@ 1 2 -198.383371537007889
|
||
@@ 1 3 -198.380629838594615
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.9018 %
|
||
|
||
Double Excitation Contribution : 42.0982 %
|
||
|
||
||T1||/||T2|| : 1.1728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.531138 |
|
||
| 7 7 | 1 1 | 128 | | -0.531138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.260351 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.331669 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.260351 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.331669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.152186
|
||
|
||
Printed all double excitations greater than 0.129766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 54.9559 %
|
||
|
||
Double Excitation Contribution : 45.0441 %
|
||
|
||
||T1||/||T2|| : 1.1046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.511128 |
|
||
| 7 7 | 1 1 | 128 | | -0.511128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.288980 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.329109 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.288980 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.329109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
Printed all single excitations greater than 0.148264
|
||
|
||
Printed all double excitations greater than 0.134230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.2057 %
|
||
|
||
Double Excitation Contribution : 79.7943 %
|
||
|
||
||T1||/||T2|| : 0.5032
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 85 | | -0.153785 |
|
||
| 6 6 | 1 1 | 113 | | -0.280347 |
|
||
| 7 7 | 1 1 | 128 | | -0.280347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.370052 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.456150 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.370052 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.456150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9332
|
||
|
||
Printed all single excitations greater than 0.089902
|
||
|
||
Printed all double excitations greater than 0.178655
|
||
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= 0.877374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849805 23.124372
|
||
2 0.876343 23.846497
|
||
3 0.879733 23.938763
|
||
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= 0.879733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849779 23.123654
|
||
2 0.876304 23.845438
|
||
3 0.879686 23.937466
|
||
|
||
Converged root to diff. 0.000048 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.378317994801108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.2847 %
|
||
|
||
Double Excitation Contribution : 36.7153 %
|
||
|
||
||T1||/||T2|| : 1.3129
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.555068 |
|
||
| 7 7 | 1 1 | 128 | | -0.555068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.239569 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.308357 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.239569 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.308357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.159103
|
||
|
||
Printed all double excitations greater than 0.121186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3247 %
|
||
|
||
Double Excitation Contribution : 50.6753 %
|
||
|
||
||T1||/||T2|| : 0.9866
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.483620 |
|
||
| 7 7 | 1 1 | 128 | | -0.483620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.306307 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.352424 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.306307 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.352424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.140463
|
||
|
||
Printed all double excitations greater than 0.142373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.9375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.2534 %
|
||
|
||
Double Excitation Contribution : 77.7466 %
|
||
|
||
||T1||/||T2|| : 0.5350
|
||
|
||
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 | | -0.094621 |
|
||
| 5 5 | 1 1 | 85 | | -0.154421 |
|
||
| 6 6 | 1 1 | 113 | | -0.296176 |
|
||
| 7 7 | 1 1 | 128 | | -0.296176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.363818 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.450456 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.363818 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.450456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9374
|
||
|
||
Printed all single excitations greater than 0.094347
|
||
|
||
Printed all double excitations greater than 0.176348
|
||
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= 0.876304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849817 23.124696
|
||
2 0.876360 23.846977
|
||
|
||
Converged root to diff. -0.000057 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.381643377250612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.4667 %
|
||
|
||
Double Excitation Contribution : 36.5333 %
|
||
|
||
||T1||/||T2|| : 1.3180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.555855 |
|
||
| 7 7 | 1 1 | 128 | | -0.555855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.238857 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.307526 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.238857 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.307526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.159332
|
||
|
||
Printed all double excitations greater than 0.120886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.1330 %
|
||
|
||
Double Excitation Contribution : 50.8670 %
|
||
|
||
||T1||/||T2|| : 0.9828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.482660 |
|
||
| 7 7 | 1 1 | 128 | | -0.482660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.306904 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.353177 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.306904 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | -0.353177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9507
|
||
|
||
Printed all single excitations greater than 0.140190
|
||
|
||
Printed all double excitations greater than 0.142642
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.849817
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850151 23.133790
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850151
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850149 23.133719
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.407855141569826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 64.9076 %
|
||
|
||
Double Excitation Contribution : 35.0924 %
|
||
|
||
||T1||/||T2|| : 1.3600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | 0.562086 |
|
||
| 7 7 | 1 1 | 128 | | -0.562086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.233037 |
|
||
| 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.300926 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.233037 |
|
||
| 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.300926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
Printed all single excitations greater than 0.161131
|
||
|
||
Printed all double excitations greater than 0.118478
|
||
|
||
--------------------------
|
||
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= 0.935951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8176926874 22.2505498836
|
||
2 0.8458754561 23.0174420306
|
||
3 0.9354646865 25.4552889994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.440311009247665
|
||
@@ 1 2 -198.412128240553130
|
||
@@ 1 3 -198.322539010181742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5216 % / 0.6266 %
|
||
|
||
||T1||/||T2|| : 9.2786
|
||
|
||
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 | | -0.211330 |
|
||
| 3 3 | 1 1 | 70 | | -0.211330 |
|
||
| 6 6 | 1 1 | 113 | | 0.646913 |
|
||
| 7 7 | 1 1 | 128 | | 0.646913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031630 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021979 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3708 % / 1.0152 %
|
||
|
||
||T1||/||T2|| : 8.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.679818 |
|
||
| 7 7 | 1 1 | 128 | | 0.679818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4165 % / 1.0488 %
|
||
|
||
||T1||/||T2|| : 8.2003
|
||
|
||
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 | | 0.951594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024511 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027699 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027699 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.034302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024210
|
||
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= 0.935465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.817691 22.250509
|
||
2 0.845874 23.017397
|
||
3 0.935463 25.455252
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.322540363260231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2505 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5216 % / 0.6266 %
|
||
|
||
||T1||/||T2|| : 9.2786
|
||
|
||
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 | | -0.211330 |
|
||
| 3 3 | 1 1 | 70 | | -0.211330 |
|
||
| 6 6 | 1 1 | 113 | | 0.646913 |
|
||
| 7 7 | 1 1 | 128 | | 0.646913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031630 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021979 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3708 % / 1.0152 %
|
||
|
||
||T1||/||T2|| : 8.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.679818 |
|
||
| 7 7 | 1 1 | 128 | | 0.679818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4165 % / 1.0488 %
|
||
|
||
||T1||/||T2|| : 8.2003
|
||
|
||
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 | | 0.951594 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.024511 |
|
||
| 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.027699 |
|
||
| 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.027699 |
|
||
| 1 5 5 1 | 1 2 1 2 | 87 30 | (-) 31066 | -0.034302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024210
|
||
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= 0.845874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.817557 22.246845
|
||
2 0.845754 23.014149
|
||
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= 0.845754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.817556 22.246836
|
||
2 0.845754 23.014138
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -198.412249661408396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5179 % / 0.6242 %
|
||
|
||
||T1||/||T2|| : 9.3037
|
||
|
||
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 | | -0.211274 |
|
||
| 3 3 | 1 1 | 70 | | -0.211274 |
|
||
| 6 6 | 1 1 | 113 | | 0.646962 |
|
||
| 7 7 | 1 1 | 128 | | 0.646962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031434 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021943 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198855
|
||
|
||
|
||
Printed all double excitations greater than 0.021374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3688 % / 1.0093 %
|
||
|
||
||T1||/||T2|| : 8.4596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 113 | | -0.679867 |
|
||
| 7 7 | 1 1 | 128 | | 0.679867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.198617
|
||
|
||
|
||
Printed all double excitations greater than 0.023478
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.817556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.817520 22.245841
|
||
|
||
Converged root to diff. 0.000037 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.440484060327975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5169 % / 0.6234 %
|
||
|
||
||T1||/||T2|| : 9.3110
|
||
|
||
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 | | -0.211253 |
|
||
| 3 3 | 1 1 | 70 | | -0.211253 |
|
||
| 6 6 | 1 1 | 113 | | 0.646978 |
|
||
| 7 7 | 1 1 | 128 | | 0.646978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | 0.031384 |
|
||
| 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 28921 | -0.021930 |
|
||
| 7 5 3 1 | 1 2 1 2 | 72 30 | (-) 29881 | -0.021930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.925052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4225232979 11.4974437968
|
||
2 0.7144656652 19.4415997214
|
||
3 0.9223356841 25.0980306705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.835480398786785
|
||
@@ 2 2 -198.543538031459093
|
||
@@ 2 3 -198.335668012592862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1447 %
|
||
|
||
Double Excitation Contribution : 3.8553 %
|
||
|
||
||T1||/||T2|| : 4.9938
|
||
|
||
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 | | 0.853884 |
|
||
| 5 6 | 2 1 | 82 | | 0.471286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.047135 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066949 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196107
|
||
|
||
Printed all double excitations greater than 0.039270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5725 %
|
||
|
||
Double Excitation Contribution : 5.4275 %
|
||
|
||
||T1||/||T2|| : 4.1743
|
||
|
||
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 | | -0.455813 |
|
||
| 5 6 | 2 1 | 82 | | 0.845362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063277 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049916 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.048709 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050907 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077196 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194497
|
||
|
||
Printed all double excitations greater than 0.046594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0734 %
|
||
|
||
Double Excitation Contribution : 7.9266 %
|
||
|
||
||T1||/||T2|| : 3.4082
|
||
|
||
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 | | 0.943430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.060130 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.059204 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.101725 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.128602 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.061211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.191910
|
||
|
||
Printed all double excitations greater than 0.056308
|
||
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= 0.922336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422524 11.497453
|
||
2 0.714462 19.441488
|
||
3 0.922331 25.097891
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.335673157340125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1447 %
|
||
|
||
Double Excitation Contribution : 3.8553 %
|
||
|
||
||T1||/||T2|| : 4.9938
|
||
|
||
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 | | 0.853890 |
|
||
| 5 6 | 2 1 | 82 | | 0.471276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.047135 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066950 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196107
|
||
|
||
Printed all double excitations greater than 0.039270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5726 %
|
||
|
||
Double Excitation Contribution : 5.4274 %
|
||
|
||
||T1||/||T2|| : 4.1743
|
||
|
||
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 | | -0.455795 |
|
||
| 5 6 | 2 1 | 82 | | 0.845372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.063276 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049915 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.048709 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050906 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.077196 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194497
|
||
|
||
Printed all double excitations greater than 0.046594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0734 %
|
||
|
||
Double Excitation Contribution : 7.9266 %
|
||
|
||
||T1||/||T2|| : 3.4082
|
||
|
||
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 | | 0.943431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 11 2 2 | 23 38 | 4315 | -0.060130 |
|
||
| 5 1 6 1 | 1 11 1 2 | 81 38 | 4373 | 0.059204 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.101725 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.128602 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.061211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.191910
|
||
|
||
Printed all double excitations greater than 0.056308
|
||
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= 0.714462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422632 11.500409
|
||
2 0.714378 19.439207
|
||
|
||
Converged root to diff. 0.000084 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.543625979723487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1726 %
|
||
|
||
Double Excitation Contribution : 3.8274 %
|
||
|
||
||T1||/||T2|| : 5.0127
|
||
|
||
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 | | 0.854387 |
|
||
| 5 6 | 2 1 | 82 | | 0.470684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.046907 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066688 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6677 %
|
||
|
||
Double Excitation Contribution : 5.3323 %
|
||
|
||
||T1||/||T2|| : 4.2135
|
||
|
||
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 | | -0.455012 |
|
||
| 5 6 | 2 1 | 82 | | 0.846368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.061993 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | 11415 | 0.049124 |
|
||
| 4 5 3 5 | 5 15 1 1 | 62 99 | 11430 | 0.047893 |
|
||
| 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.050448 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.075884 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.067507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194595
|
||
|
||
Printed all double excitations greater than 0.046183
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.422632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422787 11.504624
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.422787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422787 11.504624
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.835216543436701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2072 %
|
||
|
||
Double Excitation Contribution : 3.7928 %
|
||
|
||
||T1||/||T2|| : 5.0364
|
||
|
||
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 | | 0.854974 |
|
||
| 5 6 | 2 1 | 82 | | 0.470001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.046609 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.066351 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.040558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.196171
|
||
|
||
Printed all double excitations greater than 0.038950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.902141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3644562289 9.9173584737
|
||
2 0.6965241775 18.9533870059
|
||
3 0.9000678922 24.4920932285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.893547467737761
|
||
@@ 2 2 -198.561479519171286
|
||
@@ 2 3 -198.357935804533099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 0.9100 %
|
||
|
||
||T1||/||T2|| : 9.1640
|
||
|
||
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 | | 0.835204 |
|
||
| 5 6 | 2 1 | 82 | | 0.527231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031781 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4843 % / 1.2965 %
|
||
|
||
||T1||/||T2|| : 7.4265
|
||
|
||
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 | | -0.510916 |
|
||
| 5 6 | 2 1 | 82 | | 0.824569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027086 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033091 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027910 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029123 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198211
|
||
|
||
|
||
Printed all double excitations greater than 0.026690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7600 % / 1.9252 %
|
||
|
||
||T1||/||T2|| : 6.0200
|
||
|
||
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 | | 0.944621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.035860 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.047309 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.050984 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.065020 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.036504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.197296
|
||
|
||
|
||
Printed all double excitations greater than 0.032773
|
||
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= 0.900068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364455 9.917323
|
||
2 0.696516 18.953170
|
||
3 0.900058 24.491827
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.357945591015437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 0.9100 %
|
||
|
||
||T1||/||T2|| : 9.1639
|
||
|
||
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 | | 0.835210 |
|
||
| 5 6 | 2 1 | 82 | | 0.527222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031781 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4843 % / 1.2966 %
|
||
|
||
||T1||/||T2|| : 7.4265
|
||
|
||
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 | | -0.510903 |
|
||
| 5 6 | 2 1 | 82 | | 0.824579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.027086 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.033091 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027909 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.029122 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198211
|
||
|
||
|
||
Printed all double excitations greater than 0.026690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7600 % / 1.9252 %
|
||
|
||
||T1||/||T2|| : 6.0200
|
||
|
||
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 | | 0.944623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.035860 |
|
||
| 1 5 2 5 | 16 16 1 1 | 46 100 | (+) 11530 | -0.047309 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.050984 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | -0.065020 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | 0.036504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.197297
|
||
|
||
|
||
Printed all double excitations greater than 0.032773
|
||
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= 0.696516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364573 9.920523
|
||
2 0.696385 18.949587
|
||
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= 0.696385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364572 9.920521
|
||
2 0.696384 18.949575
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.561619611941438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2649 % / 0.9030 %
|
||
|
||
||T1||/||T2|| : 9.1990
|
||
|
||
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 | | 0.835617 |
|
||
| 5 6 | 2 1 | 82 | | 0.526671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031650 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4750 % / 1.2739 %
|
||
|
||
||T1||/||T2|| : 7.4951
|
||
|
||
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 | | -0.510116 |
|
||
| 5 6 | 2 1 | 82 | | 0.825299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.026488 |
|
||
| 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.032454 |
|
||
| 1 5 2 5 | 17 15 1 1 | 47 99 | (-) 11415 | -0.027515 |
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.028567 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.031387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198243
|
||
|
||
|
||
Printed all double excitations greater than 0.026450
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364765 9.925761
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364765 9.925763
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.893238601535984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2623 % / 0.8930 %
|
||
|
||
||T1||/||T2|| : 9.2496
|
||
|
||
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 | | 0.836175 |
|
||
| 5 6 | 2 1 | 82 | | 0.525922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | -0.031467 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.022127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.925052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4225232979 11.4974437968
|
||
2 0.7144656652 19.4415997214
|
||
3 0.9223356841 25.0980306705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.835480398786814
|
||
@@ 3 2 -198.543538031459121
|
||
@@ 3 3 -198.335668012592862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1447 %
|
||
|
||
Double Excitation Contribution : 3.8553 %
|
||
|
||
||T1||/||T2|| : 4.9938
|
||
|
||
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 | | 0.853884 |
|
||
| 5 7 | 2 1 | 90 | | 0.471286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.047135 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066949 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196107
|
||
|
||
Printed all double excitations greater than 0.039270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5725 %
|
||
|
||
Double Excitation Contribution : 5.4275 %
|
||
|
||
||T1||/||T2|| : 4.1743
|
||
|
||
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 | | -0.455813 |
|
||
| 5 7 | 2 1 | 90 | | 0.845362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.048709 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049916 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050907 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063277 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077196 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194497
|
||
|
||
Printed all double excitations greater than 0.046594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0734 %
|
||
|
||
Double Excitation Contribution : 7.9266 %
|
||
|
||
||T1||/||T2|| : 3.4082
|
||
|
||
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 | | 0.943430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.060130 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.059204 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.101725 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.128602 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.061211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.191910
|
||
|
||
Printed all double excitations greater than 0.056308
|
||
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= 0.922336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422524 11.497453
|
||
2 0.714462 19.441488
|
||
3 0.922331 25.097891
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.335673157340096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1447 %
|
||
|
||
Double Excitation Contribution : 3.8553 %
|
||
|
||
||T1||/||T2|| : 4.9938
|
||
|
||
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 | | 0.853890 |
|
||
| 5 7 | 2 1 | 90 | | 0.471276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.047135 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066950 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196107
|
||
|
||
Printed all double excitations greater than 0.039270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5726 %
|
||
|
||
Double Excitation Contribution : 5.4274 %
|
||
|
||
||T1||/||T2|| : 4.1743
|
||
|
||
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 | | -0.455795 |
|
||
| 5 7 | 2 1 | 90 | | 0.845372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.048709 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049915 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050906 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.063276 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.077196 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.194497
|
||
|
||
Printed all double excitations greater than 0.046594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0734 %
|
||
|
||
Double Excitation Contribution : 7.9266 %
|
||
|
||
||T1||/||T2|| : 3.4082
|
||
|
||
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 | | 0.943431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 21 1 2 | 14 48 | 5466 | -0.060130 |
|
||
| 7 1 5 1 | 7 21 1 2 | 72 48 | 5524 | 0.059204 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.101725 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.128602 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.061211 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.191910
|
||
|
||
Printed all double excitations greater than 0.056308
|
||
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= 0.714462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422632 11.500409
|
||
2 0.714378 19.439207
|
||
|
||
Converged root to diff. 0.000084 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.543625979723487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1726 %
|
||
|
||
Double Excitation Contribution : 3.8274 %
|
||
|
||
||T1||/||T2|| : 5.0127
|
||
|
||
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 | | 0.854387 |
|
||
| 5 7 | 2 1 | 90 | | 0.470684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.046907 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066688 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6677 %
|
||
|
||
Double Excitation Contribution : 5.3323 %
|
||
|
||
||T1||/||T2|| : 4.2135
|
||
|
||
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 | | -0.455012 |
|
||
| 5 7 | 2 1 | 90 | | 0.846368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 8 25 2 1 | 23 109 | 12551 | 0.047893 |
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | 12566 | 0.049124 |
|
||
| 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.050448 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.061993 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.075884 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.067507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194595
|
||
|
||
Printed all double excitations greater than 0.046183
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.422632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422787 11.504624
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.422787
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422787 11.504624
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.835216543436701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2072 %
|
||
|
||
Double Excitation Contribution : 3.7928 %
|
||
|
||
||T1||/||T2|| : 5.0364
|
||
|
||
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 | | 0.854974 |
|
||
| 5 7 | 2 1 | 90 | | 0.470001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.046609 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.066351 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.040558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
Printed all single excitations greater than 0.196171
|
||
|
||
Printed all double excitations greater than 0.038950
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.902141
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3644562289 9.9173584737
|
||
2 0.6965241775 18.9533870059
|
||
3 0.9000678922 24.4920932285
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.893547467737790
|
||
@@ 3 2 -198.561479519171314
|
||
@@ 3 3 -198.357935804533099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 0.9100 %
|
||
|
||
||T1||/||T2|| : 9.1640
|
||
|
||
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 | | 0.835204 |
|
||
| 5 7 | 2 1 | 90 | | 0.527231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031781 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4843 % / 1.2965 %
|
||
|
||
||T1||/||T2|| : 7.4265
|
||
|
||
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 | | -0.510916 |
|
||
| 5 7 | 2 1 | 90 | | 0.824569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027910 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033091 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029123 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027086 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198211
|
||
|
||
|
||
Printed all double excitations greater than 0.026690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7600 % / 1.9252 %
|
||
|
||
||T1||/||T2|| : 6.0200
|
||
|
||
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 | | 0.944621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.047309 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.035860 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.050984 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.065020 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.036504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.197296
|
||
|
||
|
||
Printed all double excitations greater than 0.032773
|
||
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= 0.900068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364455 9.917323
|
||
2 0.696516 18.953170
|
||
3 0.900058 24.491827
|
||
|
||
Converged root to diff. 0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.357945591015408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 0.9100 %
|
||
|
||
||T1||/||T2|| : 9.1639
|
||
|
||
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 | | 0.835210 |
|
||
| 5 7 | 2 1 | 90 | | 0.527222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031781 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198820
|
||
|
||
|
||
Printed all double excitations greater than 0.021696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2191 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4843 % / 1.2966 %
|
||
|
||
||T1||/||T2|| : 7.4265
|
||
|
||
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 | | -0.510903 |
|
||
| 5 7 | 2 1 | 90 | | 0.824579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027909 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.033091 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.029122 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.027086 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031610 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.198211
|
||
|
||
|
||
Printed all double excitations greater than 0.026690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3148 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7600 % / 1.9252 %
|
||
|
||
||T1||/||T2|| : 6.0200
|
||
|
||
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 | | 0.944623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 7 26 2 1 | 22 110 | (+) 12666 | -0.047309 |
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.035860 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.050984 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | -0.065020 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | 0.036504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.197297
|
||
|
||
|
||
Printed all double excitations greater than 0.032773
|
||
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= 0.696516
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364573 9.920523
|
||
2 0.696385 18.949587
|
||
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= 0.696385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364572 9.920521
|
||
2 0.696384 18.949575
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.561619611941438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9205 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2649 % / 0.9030 %
|
||
|
||
||T1||/||T2|| : 9.1990
|
||
|
||
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 | | 0.835617 |
|
||
| 5 7 | 2 1 | 90 | | 0.526671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031650 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198829
|
||
|
||
|
||
Printed all double excitations greater than 0.021614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4750 % / 1.2739 %
|
||
|
||
||T1||/||T2|| : 7.4951
|
||
|
||
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 | | -0.510116 |
|
||
| 5 7 | 2 1 | 90 | | 0.825299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 2 5 | 8 25 1 1 | 38 109 | (-) 12566 | -0.027515 |
|
||
| 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.032454 |
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.028567 |
|
||
| 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.026488 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.031387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.198243
|
||
|
||
|
||
Printed all double excitations greater than 0.026450
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364765 9.925761
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.364765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.364765 9.925763
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.893238601536012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8447 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2623 % / 0.8930 %
|
||
|
||
||T1||/||T2|| : 9.2496
|
||
|
||
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 | | 0.836175 |
|
||
| 5 7 | 2 1 | 90 | | 0.525922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | -0.031467 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.022127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198841
|
||
|
||
|
||
Printed all double excitations greater than 0.021497
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.016512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8477229131 23.0677138924
|
||
2 0.8617985299 23.4507309091
|
||
3 0.8738216461 23.7778965418
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.410280783571693
|
||
@@ 4 2 -198.396205166772774
|
||
@@ 4 3 -198.384182050633370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0677 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 46.9660 %
|
||
|
||
Double Excitation Contribution : 53.0340 %
|
||
|
||
||T1||/||T2|| : 0.9411
|
||
|
||
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 | | 0.478459 |
|
||
| 7 6 | 1 1 | 55 | | 0.478459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.502143 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.318175 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.318175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.137063
|
||
|
||
Printed all double excitations greater than 0.145649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5761 %
|
||
|
||
Double Excitation Contribution : 4.4239 %
|
||
|
||
||T1||/||T2|| : 4.6481
|
||
|
||
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 | | 0.678159 |
|
||
| 7 6 | 1 1 | 55 | | -0.678159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.045081 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.045081 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.045081 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.045081 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047658 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047658 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.195526
|
||
|
||
Printed all double excitations greater than 0.042066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 49.3511 %
|
||
|
||
Double Excitation Contribution : 50.6489 %
|
||
|
||
||T1||/||T2|| : 0.9871
|
||
|
||
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 | | 0.484655 |
|
||
| 7 6 | 1 1 | 55 | | 0.484655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.515779 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.291987 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.291986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9520
|
||
|
||
Printed all single excitations greater than 0.140501
|
||
|
||
Printed all double excitations greater than 0.142336
|
||
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= 0.873822
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849851 23.125629
|
||
2 0.861612 23.445644
|
||
3 0.876412 23.848384
|
||
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= 0.876412
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.849819 23.124754
|
||
2 0.861617 23.445779
|
||
3 0.876363 23.847055
|
||
|
||
Converged root to diff. 0.000049 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.381640506776364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.0320 %
|
||
|
||
Double Excitation Contribution : 43.9680 %
|
||
|
||
||T1||/||T2|| : 1.1289
|
||
|
||
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 | | 0.522289 |
|
||
| 7 6 | 1 1 | 55 | | 0.522289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.448876 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.288985 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.288985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.149709
|
||
|
||
Printed all double excitations greater than 0.132617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6185 %
|
||
|
||
Double Excitation Contribution : 4.3815 %
|
||
|
||
||T1||/||T2|| : 4.6716
|
||
|
||
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 | | 0.678336 |
|
||
| 7 6 | 1 1 | 55 | | -0.678336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044672 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044672 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044672 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044672 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047507 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.195569
|
||
|
||
Printed all double excitations greater than 0.041864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.8471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.6434 %
|
||
|
||
Double Excitation Contribution : 59.3566 %
|
||
|
||
||T1||/||T2|| : 0.8275
|
||
|
||
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 | | 0.438975 |
|
||
| 7 6 | 1 1 | 55 | | 0.438975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.558211 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | 0.321232 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | 0.321232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
Printed all single excitations greater than 0.127504
|
||
|
||
Printed all double excitations greater than 0.154086
|
||
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= 0.861617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850005 23.129820
|
||
2 0.861600 23.445316
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.396404165949946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 56.9195 %
|
||
|
||
Double Excitation Contribution : 43.0805 %
|
||
|
||
||T1||/||T2|| : 1.1494
|
||
|
||
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 | | 0.526385 |
|
||
| 7 6 | 1 1 | 55 | | 0.526385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.443408 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.285929 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.285929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.150890
|
||
|
||
Printed all double excitations greater than 0.131272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6219 %
|
||
|
||
Double Excitation Contribution : 4.3781 %
|
||
|
||
||T1||/||T2|| : 4.6734
|
||
|
||
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 | | 0.678349 |
|
||
| 7 6 | 1 1 | 55 | | -0.678349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.044645 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.044645 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | 0.044645 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | 0.044645 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | 43303 | 0.047494 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | 41158 | -0.047494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
Printed all double excitations greater than 0.041848
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850149 23.133730
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850149
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.850147 23.133685
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.407856404897331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.5997 %
|
||
|
||
Double Excitation Contribution : 42.4003 %
|
||
|
||
||T1||/||T2|| : 1.1655
|
||
|
||
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 | | 0.529494 |
|
||
| 7 6 | 1 1 | 55 | | 0.529494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.439147 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | 10290 | -0.283573 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | 10405 | -0.283573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.151789
|
||
|
||
Printed all double excitations greater than 0.130231
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.011541
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8191341075 22.2897729180
|
||
2 0.8459825875 23.0203572231
|
||
3 0.8657742767 23.5589164832
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.438869589212516
|
||
@@ 4 2 -198.412021109199685
|
||
@@ 4 3 -198.392229419958539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.4839 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6150 % / 72.9011 %
|
||
|
||
||T1||/||T2|| : 0.6002
|
||
|
||
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 | | 0.359948 |
|
||
| 7 6 | 1 1 | 55 | | -0.359948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.623558 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.375054 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.375054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
|
||
Printed all single excitations greater than 0.102925
|
||
|
||
|
||
Printed all double excitations greater than 0.171483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3727 % / 1.0206 %
|
||
|
||
||T1||/||T2|| : 8.4127
|
||
|
||
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 | | 0.679787 |
|
||
| 7 6 | 1 1 | 55 | | 0.679787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005720 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005278 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005253 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004953 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005720 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005253 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004953 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005278 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005548 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004864 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005492 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005492 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005548 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004864 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006531 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004817 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004817 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006531 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013538 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016614 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007128 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007154 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006058 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006175 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012632 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004739 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006689 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009106 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013208 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007492 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009513 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.021184 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009112 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005352 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007018 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018230 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007580 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007754 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006174 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018604 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008262 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008434 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005352 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007018 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.021184 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009112 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013538 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016614 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007128 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007154 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006174 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018604 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008262 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008434 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006058 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006175 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012632 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004739 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006689 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007580 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009106 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013208 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007492 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009513 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018230 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007754 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013564 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014619 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019826 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023543 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004947 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006780 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008873 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006690 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006063 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007673 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006407 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006643 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.012086 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008393 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008163 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013564 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014619 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019826 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023543 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004947 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006780 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.012086 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008393 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008163 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006881 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008873 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006690 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006063 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007673 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006407 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006643 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006881 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005667 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198602
|
||
|
||
|
||
Printed all double excitations greater than 0.004721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4332 % / 3.3117 %
|
||
|
||
||T1||/||T2|| : 5.0698
|
||
|
||
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 | | -0.679321 |
|
||
| 7 6 | 1 1 | 55 | | 0.679321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.119348 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.056575 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.056575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.196219
|
||
|
||
|
||
Printed all double excitations greater than 0.038703
|
||
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= 0.865774
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824020 22.422717
|
||
2 0.845779 23.014823
|
||
3 0.866170 23.569679
|
||
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= 0.866170
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824007 22.422379
|
||
2 0.845781 23.014859
|
||
3 0.866169 23.569668
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.391834324193411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.0194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5888 % / 67.3918 %
|
||
|
||
||T1||/||T2|| : 0.6863
|
||
|
||
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 | | 0.395703 |
|
||
| 7 6 | 1 1 | 55 | | -0.395703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.596308 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.361838 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.361838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.113171
|
||
|
||
|
||
Printed all double excitations greater than 0.164901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3692 % / 1.0106 %
|
||
|
||
||T1||/||T2|| : 8.4541
|
||
|
||
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 | | 0.679866 |
|
||
| 7 6 | 1 1 | 55 | | 0.679866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005709 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005265 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005220 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004940 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005709 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005220 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004940 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005265 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005524 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004846 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005481 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005481 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005524 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004846 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006511 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004808 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004808 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006511 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013387 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016465 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007114 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007145 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006036 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006146 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012580 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004721 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006671 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009012 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013098 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007439 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009449 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020986 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009100 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005346 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007009 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018041 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007569 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007744 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006119 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018452 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008245 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008424 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005346 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007009 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.020986 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009100 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013387 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016465 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007114 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007145 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006119 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018452 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008245 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008424 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006036 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006146 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012580 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004721 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006671 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007569 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009012 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013098 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007439 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009449 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018041 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007744 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013503 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014558 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019759 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023469 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004949 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006779 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008786 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006672 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006057 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007658 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006401 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006612 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.011989 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008371 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008153 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013503 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014558 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019759 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023469 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004949 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006779 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.011989 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008371 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008153 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006845 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008786 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006672 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006057 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007658 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006401 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006612 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006845 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005601 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198615
|
||
|
||
|
||
Printed all double excitations greater than 0.004699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.5697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6679 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4322 % / 3.8999 %
|
||
|
||
||T1||/||T2|| : 4.6993
|
||
|
||
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 | | -0.677080 |
|
||
| 7 6 | 1 1 | 55 | | 0.677080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.132963 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.065483 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.065483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.195620
|
||
|
||
|
||
Printed all double excitations greater than 0.041628
|
||
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= 0.845781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.824651 22.439893
|
||
2 0.845757 23.014219
|
||
|
||
Converged root to diff. 0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.412246695266816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.8602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5849 % / 66.5549 %
|
||
|
||
||T1||/||T2|| : 0.6996
|
||
|
||
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 | | 0.400860 |
|
||
| 7 6 | 1 1 | 55 | | -0.400860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.592158 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.359745 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.359745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.114648
|
||
|
||
|
||
Printed all double excitations greater than 0.163878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6218 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3688 % / 1.0094 %
|
||
|
||
||T1||/||T2|| : 8.4593
|
||
|
||
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 | | 0.679876 |
|
||
| 7 6 | 1 1 | 55 | | 0.679876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 1 2 | 66 17 | (-) 1922 | 0.005707 |
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (-) 3546 | 0.005263 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 4474 | 0.005214 |
|
||
| 7 1 5 2 | 1 11 1 1 | 66 41 | (-) 4706 | 0.004938 |
|
||
| 3 6 1 5 | 2 1 2 1 | 17 66 | (-) 7557 | -0.005707 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 7571 | 0.005214 |
|
||
| 4 6 2 5 | 3 1 1 1 | 33 66 | (-) 7573 | 0.004938 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (-) 7598 | -0.005263 |
|
||
| 8 6 6 5 | 1 1 1 1 | 81 66 | (-) 7621 | 0.005521 |
|
||
| 8 6 6 5 | 2 1 1 1 | 82 66 | (-) 7622 | 0.004844 |
|
||
| 5 6 7 5 | 21 1 1 1 | 109 66 | (-) 7649 | -0.005479 |
|
||
| 7 5 5 6 | 1 1 1 1 | 66 81 | (-) 9346 | 0.005479 |
|
||
| 7 5 5 6 | 1 9 1 1 | 66 89 | (-) 10274 | -0.005521 |
|
||
| 7 5 5 6 | 1 10 1 1 | 66 90 | (-) 10390 | -0.004844 |
|
||
| 3 1 2 1 | 6 4 1 2 | 22 31 | (+) 15998 | -0.006507 |
|
||
| 6 1 7 1 | 11 5 1 2 | 80 32 | (+) 16140 | 0.004806 |
|
||
| 4 2 1 2 | 3 4 2 1 | 11 58 | (+) 18255 | 0.004806 |
|
||
| 2 2 3 2 | 6 2 1 1 | 37 56 | (+) 18113 | -0.006507 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (+) 21194 | -0.013371 |
|
||
| 4 5 1 5 | 2 9 2 1 | 10 93 | (-) 21194 | 0.016448 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (+) 21196 | -0.007111 |
|
||
| 4 5 1 5 | 4 9 2 1 | 12 93 | (-) 21196 | 0.007144 |
|
||
| 3 5 2 5 | 9 8 1 1 | 25 92 | (-) 21125 | 0.006033 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (+) 21209 | -0.006142 |
|
||
| 3 5 2 5 | 9 9 1 1 | 25 93 | (-) 21209 | 0.012573 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (+) 21211 | -0.004718 |
|
||
| 3 5 2 5 | 11 9 1 1 | 27 93 | (-) 21211 | 0.006669 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (+) 21152 | -0.009002 |
|
||
| 8 5 5 5 | 6 8 1 1 | 52 92 | (-) 21152 | 0.013086 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (+) 21153 | -0.007433 |
|
||
| 8 5 5 5 | 7 8 1 1 | 53 92 | (-) 21153 | 0.009441 |
|
||
| 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | -0.020965 |
|
||
| 8 5 5 5 | 8 9 1 1 | 54 93 | (-) 21238 | 0.009098 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (+) 21156 | -0.005344 |
|
||
| 7 5 6 5 | 2 8 1 1 | 56 92 | (-) 21156 | 0.007007 |
|
||
| 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | -0.018021 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (+) 21253 | -0.007565 |
|
||
| 7 5 6 5 | 15 9 1 1 | 69 93 | (-) 21253 | 0.007742 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (+) 21179 | -0.006114 |
|
||
| 6 5 7 5 | 10 8 1 1 | 79 92 | (-) 21179 | 0.018435 |
|
||
| 6 5 7 5 | 11 8 1 1 | 80 92 | (+) 21180 | -0.008241 |
|
||
| 6 5 7 5 | 12 8 1 1 | 81 92 | (-) 21181 | 0.008423 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (+) 23286 | -0.005344 |
|
||
| 4 6 1 6 | 2 6 1 1 | 2 118 | (-) 23286 | 0.007007 |
|
||
| 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.020965 |
|
||
| 4 6 1 6 | 7 7 2 1 | 15 119 | (-) 23383 | 0.009098 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (+) 23309 | -0.013371 |
|
||
| 3 6 2 6 | 9 6 1 1 | 25 118 | (-) 23309 | 0.016448 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (+) 23311 | -0.007111 |
|
||
| 3 6 2 6 | 11 6 1 1 | 27 118 | (-) 23311 | 0.007144 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (+) 23324 | -0.006114 |
|
||
| 2 6 3 6 | 9 6 1 1 | 40 118 | (-) 23324 | 0.018435 |
|
||
| 2 6 3 6 | 10 6 1 1 | 41 118 | (+) 23325 | -0.008241 |
|
||
| 2 6 3 6 | 11 6 1 1 | 42 118 | (-) 23326 | 0.008423 |
|
||
| 7 6 6 6 | 1 5 1 1 | 55 117 | (-) 23255 | 0.006033 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (+) 23339 | -0.006142 |
|
||
| 7 6 6 6 | 1 6 1 1 | 55 118 | (-) 23339 | 0.012573 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (+) 23341 | -0.004718 |
|
||
| 7 6 6 6 | 3 6 1 1 | 57 118 | (-) 23341 | 0.006669 |
|
||
| 7 6 6 6 | 3 8 1 1 | 57 120 | (+) 23509 | 0.007565 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (+) 23282 | -0.009002 |
|
||
| 6 6 7 6 | 13 5 1 1 | 82 117 | (-) 23282 | 0.013086 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (+) 23283 | -0.007433 |
|
||
| 6 6 7 6 | 14 5 1 1 | 83 117 | (-) 23283 | 0.009441 |
|
||
| 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.018021 |
|
||
| 6 6 7 6 | 15 6 1 1 | 84 118 | (-) 23368 | 0.007742 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.013495 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.014551 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (+) 43303 | 0.019750 |
|
||
| 8 5 1 1 | 3 26 2 2 | 11 54 | (-) 43303 | -0.023459 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (+) 43306 | 0.004949 |
|
||
| 8 5 1 1 | 6 26 2 2 | 14 54 | (-) 43306 | -0.006778 |
|
||
| 8 5 1 1 | 3 27 2 2 | 11 55 | (-) 43387 | 0.008776 |
|
||
| 8 5 1 1 | 4 27 2 2 | 12 55 | (-) 43388 | -0.006667 |
|
||
| 8 5 1 1 | 5 27 2 2 | 13 55 | (-) 43389 | 0.006056 |
|
||
| 7 5 2 1 | 5 28 1 1 | 21 28 | (-) 41129 | 0.007653 |
|
||
| 7 5 2 1 | 6 28 1 1 | 22 28 | (-) 41130 | 0.006399 |
|
||
| 7 5 2 1 | 7 1 1 2 | 23 29 | (-) 41215 | 0.006607 |
|
||
| 7 5 2 1 | 10 27 1 2 | 26 55 | (-) 43402 | 0.011978 |
|
||
| 7 5 2 1 | 11 27 1 2 | 27 55 | (-) 43403 | -0.008366 |
|
||
| 7 5 2 1 | 12 27 1 2 | 28 55 | (-) 43404 | 0.008152 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.013495 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.014551 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (+) 41158 | 0.019750 |
|
||
| 4 5 5 1 | 4 28 1 1 | 50 28 | (-) 41158 | -0.023459 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (+) 41161 | 0.004949 |
|
||
| 4 5 5 1 | 7 28 1 1 | 53 28 | (-) 41161 | -0.006778 |
|
||
| 4 5 5 1 | 4 1 1 2 | 50 29 | (-) 41242 | 0.011978 |
|
||
| 4 5 5 1 | 5 1 1 2 | 51 29 | (-) 41243 | -0.008366 |
|
||
| 4 5 5 1 | 6 1 1 2 | 52 29 | (-) 41244 | 0.008152 |
|
||
| 4 5 5 1 | 7 26 1 2 | 53 54 | (-) 43345 | -0.006839 |
|
||
| 3 5 6 1 | 11 1 1 2 | 65 29 | (-) 41257 | 0.008776 |
|
||
| 3 5 6 1 | 12 1 1 2 | 66 29 | (-) 41258 | -0.006667 |
|
||
| 3 5 6 1 | 13 1 1 2 | 67 29 | (-) 41259 | 0.006056 |
|
||
| 3 5 6 1 | 12 25 1 2 | 66 53 | (-) 43274 | 0.007653 |
|
||
| 3 5 6 1 | 13 25 1 2 | 67 53 | (-) 43275 | 0.006399 |
|
||
| 3 5 6 1 | 14 26 1 2 | 68 54 | (-) 43360 | 0.006607 |
|
||
| 2 5 7 1 | 8 28 1 1 | 77 28 | (-) 41185 | -0.006839 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.005593 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.005593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
|
||
Printed all single excitations greater than 0.198617
|
||
|
||
|
||
Printed all double excitations greater than 0.004696
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.824651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825308 22.457784
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.825308
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.825294 22.457404
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -198.432709267009699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.7303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5810 % / 65.6887 %
|
||
|
||
||T1||/||T2|| : 0.7134
|
||
|
||
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 | | 0.406116 |
|
||
| 7 6 | 1 1 | 55 | | -0.406116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.587834 |
|
||
| 8 5 6 6 | 2 9 1 1 | 82 89 | (-) 10290 | 0.357557 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (-) 10405 | 0.357557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.116156
|
||
|
||
|
||
Printed all double excitations greater than 0.162812
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.855267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7106794377 19.3385712304
|
||
2 0.7204558367 19.6046005790
|
||
3 0.8517764744 23.1780169060
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.547324258950169
|
||
@@ 5 2 -198.537547859979242
|
||
@@ 5 3 -198.406227222283349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3515 %
|
||
|
||
Double Excitation Contribution : 4.6485 %
|
||
|
||
||T1||/||T2|| : 4.5291
|
||
|
||
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 | | 0.687474 |
|
||
| 3 7 | 1 1 | 129 | | -0.687474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050162 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050162 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066638 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048125 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066638 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.195296
|
||
|
||
Printed all double excitations greater than 0.043121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1088 %
|
||
|
||
Double Excitation Contribution : 4.8912 %
|
||
|
||
||T1||/||T2|| : 4.4096
|
||
|
||
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 | | 0.619708 |
|
||
| 3 7 | 1 1 | 129 | | 0.619708 |
|
||
| 5 1 | 1 2 | 29 | | 0.352450 |
|
||
| 5 1 | 2 2 | 30 | | 0.224388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050983 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050983 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060032 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045744 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045744 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195047
|
||
|
||
Printed all double excitations greater than 0.044232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1231 %
|
||
|
||
Double Excitation Contribution : 4.8769 %
|
||
|
||
||T1||/||T2|| : 4.4164
|
||
|
||
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 | | -0.265061 |
|
||
| 3 7 | 1 1 | 129 | | -0.265061 |
|
||
| 5 1 | 1 2 | 29 | | 0.868927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.086727 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.195062
|
||
|
||
Printed all double excitations greater than 0.044167
|
||
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= 0.851776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710672 19.338377
|
||
2 0.720448 19.604396
|
||
3 0.851775 23.177985
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.406228407306600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3515 %
|
||
|
||
Double Excitation Contribution : 4.6485 %
|
||
|
||
||T1||/||T2|| : 4.5291
|
||
|
||
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 | | 0.687474 |
|
||
| 3 7 | 1 1 | 129 | | -0.687474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050162 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050162 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066638 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.048125 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066638 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.048125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.195296
|
||
|
||
Printed all double excitations greater than 0.043121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1088 %
|
||
|
||
Double Excitation Contribution : 4.8912 %
|
||
|
||
||T1||/||T2|| : 4.4096
|
||
|
||
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 | | 0.619721 |
|
||
| 3 7 | 1 1 | 129 | | 0.619721 |
|
||
| 5 1 | 1 2 | 29 | | 0.352409 |
|
||
| 5 1 | 2 2 | 30 | | 0.224382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050983 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050983 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.060033 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045745 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045745 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.060033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.195047
|
||
|
||
Printed all double excitations greater than 0.044232
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1232 %
|
||
|
||
Double Excitation Contribution : 4.8768 %
|
||
|
||
||T1||/||T2|| : 4.4165
|
||
|
||
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 | | -0.265050 |
|
||
| 3 7 | 1 1 | 129 | | -0.265050 |
|
||
| 5 1 | 1 2 | 29 | | 0.868933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | 4203 | 0.086727 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.050716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
Printed all single excitations greater than 0.195062
|
||
|
||
Printed all double excitations greater than 0.044167
|
||
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= 0.720448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710519 19.334198
|
||
2 0.720286 19.599981
|
||
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= 0.720286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710518 19.334190
|
||
2 0.720286 19.599972
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.537717953465290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3936 %
|
||
|
||
Double Excitation Contribution : 4.6064 %
|
||
|
||
||T1||/||T2|| : 4.5507
|
||
|
||
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 | | 0.687629 |
|
||
| 3 7 | 1 1 | 129 | | -0.687629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050003 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.050003 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066183 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.047812 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066183 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195339
|
||
|
||
Printed all double excitations greater than 0.042925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1536 %
|
||
|
||
Double Excitation Contribution : 4.8464 %
|
||
|
||
||T1||/||T2|| : 4.4310
|
||
|
||
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 | | 0.620351 |
|
||
| 3 7 | 1 1 | 129 | | 0.620351 |
|
||
| 5 1 | 1 2 | 29 | | 0.351210 |
|
||
| 5 1 | 2 2 | 30 | | 0.223820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.050815 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | 0.050815 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.059615 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.045334 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.045334 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.059615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195093
|
||
|
||
Printed all double excitations greater than 0.044029
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710518
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710508 19.333906
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.547495694318854
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3963 %
|
||
|
||
Double Excitation Contribution : 4.6037 %
|
||
|
||
||T1||/||T2|| : 4.5521
|
||
|
||
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 | | 0.687640 |
|
||
| 3 7 | 1 1 | 129 | | -0.687640 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | 4173 | 0.049993 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | 4188 | -0.049993 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.066150 |
|
||
| 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | 0.047797 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066150 |
|
||
| 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.047797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195342
|
||
|
||
Printed all double excitations greater than 0.042913
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.696566
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6704152845 18.2429278857
|
||
2 0.6805116196 18.5176631409
|
||
3 0.6983457250 19.0029538355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.587588412225159
|
||
@@ 5 2 -198.577492077063795
|
||
@@ 5 3 -198.559657971646516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 0.7742 %
|
||
|
||
||T1||/||T2|| : 9.7454
|
||
|
||
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 | | 0.430126 |
|
||
| 3 7 | 1 1 | 129 | | 0.430126 |
|
||
| 5 1 | 1 2 | 29 | | -0.617180 |
|
||
| 5 1 | 2 2 | 30 | | -0.465632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021582 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4000 % / 0.7505 %
|
||
|
||
||T1||/||T2|| : 9.2691
|
||
|
||
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 | | 0.541178 |
|
||
| 3 7 | 1 1 | 129 | | 0.541178 |
|
||
| 5 1 | 1 2 | 29 | | 0.534158 |
|
||
| 5 1 | 2 2 | 30 | | 0.312300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021465 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.021453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4127 % / 1.0762 %
|
||
|
||
||T1||/||T2|| : 8.1341
|
||
|
||
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 | | -0.696935 |
|
||
| 3 7 | 1 1 | 129 | | 0.696935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.025330 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.025330 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.025758 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.025758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024404
|
||
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= 0.698346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670417 18.242984
|
||
2 0.680515 18.517752
|
||
3 0.698352 19.003118
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.559651953856132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 0.7741 %
|
||
|
||
||T1||/||T2|| : 9.7461
|
||
|
||
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 | | 0.429954 |
|
||
| 3 7 | 1 1 | 129 | | 0.429954 |
|
||
| 5 1 | 1 2 | 29 | | -0.617350 |
|
||
| 5 1 | 2 2 | 30 | | -0.465731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021578 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5178 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4001 % / 0.7506 %
|
||
|
||
||T1||/||T2|| : 9.2686
|
||
|
||
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 | | 0.541303 |
|
||
| 3 7 | 1 1 | 129 | | 0.541303 |
|
||
| 5 1 | 1 2 | 29 | | 0.533977 |
|
||
| 5 1 | 2 2 | 30 | | 0.312164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021467 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198846
|
||
|
||
|
||
Printed all double excitations greater than 0.021454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5111 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4127 % / 1.0762 %
|
||
|
||
||T1||/||T2|| : 8.1341
|
||
|
||
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 | | -0.696935 |
|
||
| 3 7 | 1 1 | 129 | | 0.696935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.025330 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.025330 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | -0.025758 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | 0.025758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024404
|
||
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= 0.680515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670415 18.242922
|
||
2 0.680505 18.517496
|
||
|
||
Converged root to diff. 0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.577498204423165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 0.7742 %
|
||
|
||
||T1||/||T2|| : 9.7444
|
||
|
||
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 | | 0.431120 |
|
||
| 3 7 | 1 1 | 129 | | 0.431120 |
|
||
| 5 1 | 1 2 | 29 | | -0.616210 |
|
||
| 5 1 | 2 2 | 30 | | -0.465049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021602 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3992 % / 0.7497 %
|
||
|
||
||T1||/||T2|| : 9.2758
|
||
|
||
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 | | 0.540467 |
|
||
| 3 7 | 1 1 | 129 | | 0.540467 |
|
||
| 5 1 | 1 2 | 29 | | 0.535191 |
|
||
| 5 1 | 2 2 | 30 | | 0.313065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.021444 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.021444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021437
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670403 18.242604
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.587600324095234
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 0.7742 %
|
||
|
||
||T1||/||T2|| : 9.7444
|
||
|
||
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 | | 0.431120 |
|
||
| 3 7 | 1 1 | 129 | | 0.431120 |
|
||
| 5 1 | 1 2 | 29 | | -0.616210 |
|
||
| 5 1 | 2 2 | 30 | | -0.465049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | 0.021602 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | 0.021602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.198955
|
||
|
||
|
||
Printed all double excitations greater than 0.020417
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.791023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6112105786 16.6318858878
|
||
2 0.7128955257 19.3988740506
|
||
3 0.7919149260 21.5491013131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.646793118077085
|
||
@@ 6 2 -198.545108171014562
|
||
@@ 6 3 -198.466088770684621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0760 %
|
||
|
||
Double Excitation Contribution : 4.9240 %
|
||
|
||
||T1||/||T2|| : 4.3941
|
||
|
||
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 | | 0.959581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069364 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044908 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049792 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068955 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053335 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053536 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.195014
|
||
|
||
Printed all double excitations greater than 0.044380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2609 %
|
||
|
||
Double Excitation Contribution : 8.7391 %
|
||
|
||
||T1||/||T2|| : 3.2315
|
||
|
||
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 | | 0.824356 |
|
||
| 5 2 | 2 1 | 32 | | 0.455909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.099106 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081170 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116050 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076798 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.191061
|
||
|
||
Printed all double excitations greater than 0.059124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0638 %
|
||
|
||
Double Excitation Contribution : 4.9362 %
|
||
|
||
||T1||/||T2|| : 4.3885
|
||
|
||
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 | | 0.947962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.051088 |
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066797 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.068203 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.055648 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.052972 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.046147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.044435
|
||
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= 0.791915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611212 16.631936
|
||
2 0.712895 19.398854
|
||
3 0.791917 21.549150
|
||
|
||
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 -198.466086968478521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0760 %
|
||
|
||
Double Excitation Contribution : 4.9240 %
|
||
|
||
||T1||/||T2|| : 4.3941
|
||
|
||
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 | | 0.959581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069364 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044908 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049792 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068955 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053335 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053536 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.195014
|
||
|
||
Printed all double excitations greater than 0.044380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2609 %
|
||
|
||
Double Excitation Contribution : 8.7391 %
|
||
|
||
||T1||/||T2|| : 3.2315
|
||
|
||
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 | | 0.824356 |
|
||
| 5 2 | 2 1 | 32 | | 0.455909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.099106 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.081170 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.116050 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076798 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.191061
|
||
|
||
Printed all double excitations greater than 0.059124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0638 %
|
||
|
||
Double Excitation Contribution : 4.9362 %
|
||
|
||
||T1||/||T2|| : 4.3885
|
||
|
||
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 | | 0.947962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.051088 |
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | 0.066797 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | 0.068203 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | 0.055648 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | -0.052972 |
|
||
| 4 5 7 5 | 6 17 1 1 | 114 101 | 28302 | -0.046147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.044435
|
||
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= 0.712895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611117 16.629338
|
||
2 0.712992 19.401511
|
||
|
||
Converged root to diff. -0.000098 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.545011260626097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1023 %
|
||
|
||
Double Excitation Contribution : 4.8977 %
|
||
|
||
||T1||/||T2|| : 4.4066
|
||
|
||
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 | | 0.959720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069234 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044790 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049588 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068630 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.053025 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053299 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.195041
|
||
|
||
Printed all double excitations greater than 0.044261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3067 %
|
||
|
||
Double Excitation Contribution : 8.6933 %
|
||
|
||
||T1||/||T2|| : 3.2408
|
||
|
||
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 | | 0.824642 |
|
||
| 5 2 | 2 1 | 32 | | 0.455858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.098722 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.080914 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.115767 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.076642 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.084300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.191109
|
||
|
||
Printed all double excitations greater than 0.058969
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611006 16.626330
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611006 16.626324
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.646997511905312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1348 %
|
||
|
||
Double Excitation Contribution : 4.8652 %
|
||
|
||
||T1||/||T2|| : 4.4220
|
||
|
||
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 | | 0.959881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | 0.069069 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.044641 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.049338 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | 0.068227 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | 0.052639 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.053010 |
|
||
| 1 5 6 5 | 7 16 1 1 | 88 100 | 28160 | -0.046191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195074
|
||
|
||
Printed all double excitations greater than 0.044114
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.785294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5980998479 16.2751247572
|
||
2 0.6705027510 18.2453079707
|
||
3 0.7868065986 21.4100966533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.659903848785092
|
||
@@ 6 2 -198.587500945708570
|
||
@@ 6 3 -198.471197098094194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4505 % / 1.1161 %
|
||
|
||
||T1||/||T2|| : 7.9269
|
||
|
||
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 | | 0.974612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035137 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029148 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030418 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027302 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3156 % / 1.6503 %
|
||
|
||
||T1||/||T2|| : 7.0618
|
||
|
||
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 | | 0.827562 |
|
||
| 5 2 | 2 1 | 32 | | 0.525967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039858 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054066 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028752 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036455 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4677 % / 1.2169 %
|
||
|
||
||T1||/||T2|| : 7.6395
|
||
|
||
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 | | 0.972102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033630 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028744 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.032816 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.028502 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.028667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025958
|
||
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= 0.786807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598106 16.275287
|
||
2 0.670504 18.245347
|
||
3 0.786812 21.410255
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.471191265345993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4505 % / 1.1161 %
|
||
|
||
||T1||/||T2|| : 7.9269
|
||
|
||
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 | | 0.974612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035137 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029148 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030418 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027302 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3156 % / 1.6503 %
|
||
|
||
||T1||/||T2|| : 7.0618
|
||
|
||
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 | | 0.827562 |
|
||
| 5 2 | 2 1 | 32 | | 0.525968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039858 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.054066 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028752 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036455 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4677 % / 1.2169 %
|
||
|
||
||T1||/||T2|| : 7.6395
|
||
|
||
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 | | 0.972102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 21 9 1 2 | 107 24 | (-) 3396 | 0.033630 |
|
||
| 6 1 1 1 | 8 12 2 2 | 23 39 | (+) 21019 | -0.028744 |
|
||
| 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | -0.032816 |
|
||
| 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | -0.028502 |
|
||
| 1 5 6 5 | 18 17 1 1 | 99 101 | (-) 28287 | 0.028667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025958
|
||
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= 0.670504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.597935 16.270632
|
||
2 0.670628 18.248705
|
||
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= 0.670628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.597935 16.270644
|
||
2 0.670628 18.248708
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.587375998019155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4469 % / 1.1072 %
|
||
|
||
||T1||/||T2|| : 7.9592
|
||
|
||
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 | | 0.974683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.035037 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029059 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030191 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.027079 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3134 % / 1.6368 %
|
||
|
||
||T1||/||T2|| : 7.0907
|
||
|
||
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 | | 0.827759 |
|
||
| 5 2 | 2 1 | 32 | | 0.525770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.039599 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.053847 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | (-) 3446 | 0.028651 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.036136 |
|
||
| 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.029163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198040
|
||
|
||
|
||
Printed all double excitations greater than 0.027929
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.597935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.597839 16.268036
|
||
|
||
Converged root to diff. 0.000096 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.660164363840124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4447 % / 1.1020 %
|
||
|
||
||T1||/||T2|| : 7.9784
|
||
|
||
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 | | 0.974718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 20 9 1 2 | 106 24 | (-) 3395 | 0.034979 |
|
||
| 6 1 1 1 | 7 12 2 2 | 22 39 | (+) 21018 | -0.029005 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | -0.030060 |
|
||
| 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | -0.026951 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | (-) 28145 | 0.028633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.791023
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6112105786 16.6318858878
|
||
2 0.7128955257 19.3988740506
|
||
3 0.7919149260 21.5491013131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.646793118077113
|
||
@@ 7 2 -198.545108171014562
|
||
@@ 7 3 -198.466088770684649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0760 %
|
||
|
||
Double Excitation Contribution : 4.9240 %
|
||
|
||
||T1||/||T2|| : 4.3941
|
||
|
||
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 | | 0.959581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069364 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044908 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049792 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068955 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046730 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053536 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.195014
|
||
|
||
Printed all double excitations greater than 0.044380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2609 %
|
||
|
||
Double Excitation Contribution : 8.7391 %
|
||
|
||
||T1||/||T2|| : 3.2315
|
||
|
||
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 | | 0.824356 |
|
||
| 5 3 | 2 1 | 40 | | 0.455909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.099106 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081170 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116050 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076798 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.191061
|
||
|
||
Printed all double excitations greater than 0.059124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0638 %
|
||
|
||
Double Excitation Contribution : 4.9362 %
|
||
|
||
||T1||/||T2|| : 4.3885
|
||
|
||
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 | | 0.947962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.051088 |
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066797 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.055648 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.068203 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.046147 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.052972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.044435
|
||
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= 0.791915
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611212 16.631936
|
||
2 0.712895 19.398854
|
||
3 0.791917 21.549150
|
||
|
||
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 -198.466086968478521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0760 %
|
||
|
||
Double Excitation Contribution : 4.9240 %
|
||
|
||
||T1||/||T2|| : 4.3941
|
||
|
||
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 | | 0.959581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069364 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044908 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049792 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068955 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046730 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053536 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.195014
|
||
|
||
Printed all double excitations greater than 0.044380
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2609 %
|
||
|
||
Double Excitation Contribution : 8.7391 %
|
||
|
||
||T1||/||T2|| : 3.2315
|
||
|
||
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 | | 0.824356 |
|
||
| 5 3 | 2 1 | 40 | | 0.455909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.099106 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.081170 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.116050 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076798 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.191061
|
||
|
||
Printed all double excitations greater than 0.059124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0638 %
|
||
|
||
Double Excitation Contribution : 4.9362 %
|
||
|
||
||T1||/||T2|| : 4.3885
|
||
|
||
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 | | 0.947962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.051088 |
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | 0.066797 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | 0.055648 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | 0.068203 |
|
||
| 3 5 5 5 | 9 27 1 1 | 75 111 | 39167 | -0.046147 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | -0.052972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.195001
|
||
|
||
Printed all double excitations greater than 0.044435
|
||
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= 0.712895
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611117 16.629338
|
||
2 0.712992 19.401511
|
||
|
||
Converged root to diff. -0.000098 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.545011260626097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1023 %
|
||
|
||
Double Excitation Contribution : 4.8977 %
|
||
|
||
||T1||/||T2|| : 4.4066
|
||
|
||
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 | | 0.959720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069234 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044790 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049588 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068630 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046487 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053299 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.053025 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.195041
|
||
|
||
Printed all double excitations greater than 0.044261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3067 %
|
||
|
||
Double Excitation Contribution : 8.6933 %
|
||
|
||
||T1||/||T2|| : 3.2408
|
||
|
||
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 | | 0.824642 |
|
||
| 5 3 | 2 1 | 40 | | 0.455858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.098722 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.080914 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.115767 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.076642 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.084300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.191109
|
||
|
||
Printed all double excitations greater than 0.058969
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611117
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611006 16.626330
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.611006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.611006 16.626324
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.646997511905340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1348 %
|
||
|
||
Double Excitation Contribution : 4.8652 %
|
||
|
||
||T1||/||T2|| : 4.4220
|
||
|
||
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 | | 0.959881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | 0.069069 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.044641 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.049338 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | 0.068227 |
|
||
| 5 5 3 5 | 11 26 1 1 | 49 110 | 39025 | -0.046191 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.053010 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | 0.052639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
Printed all single excitations greater than 0.195074
|
||
|
||
Printed all double excitations greater than 0.044114
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.785294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5980998479 16.2751247572
|
||
2 0.6705027510 18.2453079707
|
||
3 0.7868065986 21.4100966533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.659903848785092
|
||
@@ 7 2 -198.587500945708570
|
||
@@ 7 3 -198.471197098094223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4505 % / 1.1161 %
|
||
|
||
||T1||/||T2|| : 7.9269
|
||
|
||
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 | | 0.974612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035137 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029148 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030418 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028932 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3156 % / 1.6503 %
|
||
|
||
||T1||/||T2|| : 7.0618
|
||
|
||
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 | | 0.827562 |
|
||
| 5 3 | 2 1 | 40 | | 0.525967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039858 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054066 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028752 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029456 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4677 % / 1.2169 %
|
||
|
||
||T1||/||T2|| : 7.6395
|
||
|
||
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 | | 0.972102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033630 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028744 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.028502 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.032816 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.028667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025958
|
||
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= 0.786807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.598106 16.275287
|
||
2 0.670504 18.245347
|
||
3 0.786812 21.410255
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.471191265345993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4505 % / 1.1161 %
|
||
|
||
||T1||/||T2|| : 7.9269
|
||
|
||
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 | | 0.974612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035137 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029148 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030418 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028932 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198427
|
||
|
||
|
||
Printed all double excitations greater than 0.025032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3156 % / 1.6503 %
|
||
|
||
||T1||/||T2|| : 7.0618
|
||
|
||
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 | | 0.827562 |
|
||
| 5 3 | 2 1 | 40 | | 0.525968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039858 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.054066 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028752 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029456 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198024
|
||
|
||
|
||
Printed all double excitations greater than 0.028042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3154 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4677 % / 1.2169 %
|
||
|
||
||T1||/||T2|| : 7.6395
|
||
|
||
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 | | 0.972102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 2 9 1 2 | 115 24 | (-) 3404 | 0.033630 |
|
||
| 1 1 7 1 | 26 21 1 2 | 115 48 | (+) 31899 | -0.028744 |
|
||
| 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | -0.028502 |
|
||
| 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | -0.032816 |
|
||
| 1 5 7 5 | 1 27 1 1 | 90 111 | (-) 39182 | 0.028667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025958
|
||
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= 0.670504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.597935 16.270632
|
||
2 0.670628 18.248705
|
||
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= 0.670628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.597935 16.270644
|
||
2 0.670628 18.248708
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.587375998019127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4469 % / 1.1072 %
|
||
|
||
||T1||/||T2|| : 7.9592
|
||
|
||
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 | | 0.974683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.035037 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029059 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030191 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028744 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.027079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198440
|
||
|
||
|
||
Printed all double excitations greater than 0.024932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3134 % / 1.6368 %
|
||
|
||
||T1||/||T2|| : 7.0907
|
||
|
||
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 | | 0.827759 |
|
||
| 5 3 | 2 1 | 40 | | 0.525770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.039599 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.053847 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | (-) 3454 | 0.028651 |
|
||
| 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.029163 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.036136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198040
|
||
|
||
|
||
Printed all double excitations greater than 0.027929
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.597935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.597839 16.268036
|
||
|
||
Converged root to diff. 0.000096 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.660164363840153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4447 % / 1.1020 %
|
||
|
||
||T1||/||T2|| : 7.9784
|
||
|
||
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 | | 0.974718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 1 | 1 9 1 2 | 114 24 | (-) 3403 | 0.034979 |
|
||
| 1 1 7 1 | 25 21 1 2 | 114 48 | (+) 31898 | -0.029005 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | -0.030060 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | (-) 39040 | 0.028633 |
|
||
| 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.026951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.169682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7111455162 19.3512538692
|
||
2 0.7140106905 19.4292192285
|
||
3 1.0356660372 28.1819064508
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.546858180534485
|
||
@@ 8 2 -198.543993006214691
|
||
@@ 8 3 -198.222337659510686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2365 %
|
||
|
||
Double Excitation Contribution : 4.7635 %
|
||
|
||
||T1||/||T2|| : 4.4714
|
||
|
||
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 | | 0.687046 |
|
||
| 3 6 | 1 1 | 55 | | 0.687047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050583 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050583 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.045995 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195178
|
||
|
||
Printed all double excitations greater than 0.043651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3605 %
|
||
|
||
Double Excitation Contribution : 4.6395 %
|
||
|
||
||T1||/||T2|| : 4.5337
|
||
|
||
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 | | 0.687316 |
|
||
| 3 6 | 1 1 | 55 | | -0.687315 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050517 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050517 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045475 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.195305
|
||
|
||
Printed all double excitations greater than 0.043079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0599 %
|
||
|
||
Double Excitation Contribution : 99.9401 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
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 | | 0.015018 |
|
||
| 2 7 | 3 1 | 72 | | -0.004917 |
|
||
| 3 6 | 1 1 | 55 | | 0.015015 |
|
||
| 3 6 | 3 1 | 57 | | -0.004916 |
|
||
| 6 3 | 1 1 | 32 | | 0.005144 |
|
||
| 7 2 | 1 1 | 17 | | 0.005134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.521900 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.419199 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.521949 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.419234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.004893
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.035666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710929 19.345351
|
||
2 0.713787 19.423144
|
||
3 1.041183 28.332044
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.041183
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710937 19.345572
|
||
2 0.713795 19.423346
|
||
3 1.040965 28.326095
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.040965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710936 19.345558
|
||
2 0.713794 19.423332
|
||
3 1.040974 28.326331
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.217030141417382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2868 %
|
||
|
||
Double Excitation Contribution : 4.7132 %
|
||
|
||
||T1||/||T2|| : 4.4963
|
||
|
||
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 | | 0.687233 |
|
||
| 3 6 | 1 1 | 55 | | 0.687233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.050403 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050404 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.045566 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195230
|
||
|
||
Printed all double excitations greater than 0.043420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4102 %
|
||
|
||
Double Excitation Contribution : 4.5898 %
|
||
|
||
||T1||/||T2|| : 4.5593
|
||
|
||
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 | | 0.687499 |
|
||
| 3 6 | 1 1 | 55 | | -0.687499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.050341 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.050341 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.045043 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.045043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.195356
|
||
|
||
Printed all double excitations greater than 0.042848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0601 %
|
||
|
||
Double Excitation Contribution : 99.9399 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
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 | | 0.014900 |
|
||
| 2 7 | 3 1 | 72 | | -0.004959 |
|
||
| 3 6 | 1 1 | 55 | | 0.014899 |
|
||
| 3 6 | 3 1 | 57 | | -0.004959 |
|
||
| 6 3 | 1 1 | 32 | | 0.005540 |
|
||
| 7 2 | 1 1 | 17 | | 0.005533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | -0.519882 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | 21498 | -0.420893 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.519903 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | 35874 | -0.420908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.004904
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
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= 0.713794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710511 19.333985
|
||
2 0.713351 19.411274
|
||
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= 0.713351
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710510 19.333963
|
||
2 0.713350 19.411250
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.544653360943755
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3956 %
|
||
|
||
Double Excitation Contribution : 4.6044 %
|
||
|
||
||T1||/||T2|| : 4.5517
|
||
|
||
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 | | 0.687636 |
|
||
| 3 6 | 1 1 | 55 | | 0.687636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049994 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049994 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.044646 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5178 %
|
||
|
||
Double Excitation Contribution : 4.4822 %
|
||
|
||
||T1||/||T2|| : 4.6163
|
||
|
||
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 | | 0.687895 |
|
||
| 3 6 | 1 1 | 55 | | -0.687895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | -0.049942 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049942 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.044120 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
Printed all double excitations greater than 0.042343
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710510
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.710505 19.333819
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.547498905121614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3956 %
|
||
|
||
Double Excitation Contribution : 4.6044 %
|
||
|
||
||T1||/||T2|| : 4.5517
|
||
|
||
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 | | 0.687636 |
|
||
| 3 6 | 1 1 | 55 | | 0.687636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | 2453 | 0.049994 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | 2468 | 0.049994 |
|
||
| 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.044646 |
|
||
| 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | 0.044646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195341
|
||
|
||
Printed all double excitations greater than 0.042916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 1.160231
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6990640955 19.0225016898
|
||
2 0.7145270726 19.4432707008
|
||
3 1.0234302331 27.8489532849
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.558939601196442
|
||
@@ 8 2 -198.543476624092023
|
||
@@ 8 3 -198.234573463589129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4579 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4271 % / 1.1150 %
|
||
|
||
||T1||/||T2|| : 7.9904
|
||
|
||
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 | | 0.696732 |
|
||
| 3 6 | 1 1 | 55 | | 0.696732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025627 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198452
|
||
|
||
|
||
Printed all double excitations greater than 0.024836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4682 % / 1.1863 %
|
||
|
||
||T1||/||T2|| : 7.7098
|
||
|
||
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 | | 0.697935 |
|
||
| 3 6 | 1 1 | 55 | | -0.697936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025772 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.198339
|
||
|
||
|
||
Printed all double excitations greater than 0.025726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.8490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2336 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1844 % / 99.5819 %
|
||
|
||
||T1||/||T2|| : 0.0484
|
||
|
||
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 | | 0.025340 |
|
||
| 2 7 | 2 1 | 71 | | 0.012621 |
|
||
| 3 6 | 1 1 | 55 | | 0.025343 |
|
||
| 3 6 | 2 1 | 56 | | 0.012622 |
|
||
| 6 3 | 1 1 | 32 | | -0.017731 |
|
||
| 7 2 | 1 1 | 17 | | -0.017726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.522969 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.408044 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.522924 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.408008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9392
|
||
|
||
|
||
Printed all single excitations greater than 0.009667
|
||
|
||
|
||
Printed all double excitations greater than 0.199766
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.023430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.698818 19.015816
|
||
2 0.714305 19.437223
|
||
3 1.028918 27.998270
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.028918
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.698841 19.016434
|
||
2 0.714328 19.437863
|
||
3 1.028706 27.992516
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.028706
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.698840 19.016410
|
||
2 0.714327 19.437838
|
||
3 1.028714 27.992737
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.229289503270223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4223 % / 1.1023 %
|
||
|
||
||T1||/||T2|| : 8.0368
|
||
|
||
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 | | 0.696799 |
|
||
| 3 6 | 1 1 | 55 | | 0.696798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025533 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3656 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4621 % / 1.1723 %
|
||
|
||
||T1||/||T2|| : 7.7579
|
||
|
||
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 | | 0.698013 |
|
||
| 3 6 | 1 1 | 55 | | -0.698011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025672 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.9927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2500 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1901 % / 99.5599 %
|
||
|
||
||T1||/||T2|| : 0.0501
|
||
|
||
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 | | 0.025444 |
|
||
| 2 7 | 2 1 | 71 | | 0.012672 |
|
||
| 3 6 | 1 1 | 55 | | 0.025448 |
|
||
| 3 6 | 2 1 | 56 | | 0.012669 |
|
||
| 6 3 | 1 1 | 32 | | -0.019616 |
|
||
| 7 2 | 1 1 | 17 | | -0.019615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | 0.519572 |
|
||
| 1 8 6 6 | 9 2 1 1 | 90 82 | (-) 21498 | 0.409410 |
|
||
| 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.519364 |
|
||
| 4 5 6 6 | 1 10 1 1 | 82 90 | (-) 35874 | 0.409241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9366
|
||
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
|
||
Printed all double excitations greater than 0.199750
|
||
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= 0.714327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.698370 19.003614
|
||
2 0.713891 19.425970
|
||
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= 0.713891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.698369 19.003574
|
||
2 0.713890 19.425928
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.544113947621469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4132 % / 1.0775 %
|
||
|
||
||T1||/||T2|| : 8.1292
|
||
|
||
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 | | 0.696927 |
|
||
| 3 6 | 1 1 | 55 | | 0.696927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025340 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198504
|
||
|
||
|
||
Printed all double excitations greater than 0.024418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4506 % / 1.1451 %
|
||
|
||
||T1||/||T2|| : 7.8529
|
||
|
||
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 | | 0.698159 |
|
||
| 3 6 | 1 1 | 55 | | -0.698159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | -0.025472 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.198398
|
||
|
||
|
||
Printed all double excitations greater than 0.025264
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.698369
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.698350 19.003064
|
||
|
||
Converged root to diff. 0.000019 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.559653922631327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4128 % / 1.0765 %
|
||
|
||
||T1||/||T2|| : 8.1331
|
||
|
||
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 | | 0.696934 |
|
||
| 3 6 | 1 1 | 55 | | 0.696934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 22 2 1 1 | 22 18 | (-) 2453 | 0.025332 |
|
||
| 5 3 1 2 | 9 2 2 1 | 37 18 | (-) 2468 | 0.025332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024407
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.6983060585
|
||
Total MP2 energy: -199.2399483861
|
||
Total CC2 energy: -199.2436226731
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8527137 | 23.20352 | 187149.017 | 96.59 |
|
||
| ^1Ag | 2 | 0.9024878 | 24.55794 | 198073.170 | 95.63 |
|
||
| ^1Ag | 3 | 0.9655663 | 26.27440 | 211917.312 | 96.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8112752 | 22.07592 | 178054.328 | 98.97 |
|
||
| ^3Ag | 2 | 0.8378676 | 22.79954 | 183890.677 | 98.76 |
|
||
| ^3Ag | 3 | 0.9333809 | 25.39859 | 204853.436 | 98.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4223635 | 11.49310 | 92698.071 | 97.15 |
|
||
| ^1B3u | 2 | 0.7071789 | 19.24332 | 155207.820 | 95.97 |
|
||
| ^1B3u | 3 | 0.9161774 | 24.93045 | 201077.685 | 94.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3663784 | 9.96966 | 80410.763 | 99.09 |
|
||
| ^3B3u | 2 | 0.6896670 | 18.76679 | 151364.406 | 98.58 |
|
||
| ^3B3u | 3 | 0.8951321 | 24.35778 | 196458.782 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4223635 | 11.49310 | 92698.071 | 97.15 |
|
||
| ^1B2u | 2 | 0.7071789 | 19.24332 | 155207.820 | 95.97 |
|
||
| ^1B2u | 3 | 0.9161774 | 24.93045 | 201077.685 | 94.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3663784 | 9.96966 | 80410.763 | 99.09 |
|
||
| ^3B2u | 2 | 0.6896670 | 18.76679 | 151364.406 | 98.58 |
|
||
| ^3B2u | 3 | 0.8951321 | 24.35778 | 196458.782 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8527138 | 23.20352 | 187149.042 | 96.17 |
|
||
| ^1B1g | 2 | 0.8527638 | 23.20488 | 187160.019 | 96.37 |
|
||
| ^1B1g | 3 | 1.0084551 | 27.44146 | 221330.309 | 94.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8378687 | 22.79957 | 183890.918 | 98.76 |
|
||
| ^3B1g | 2 | 0.8532886 | 23.21916 | 187275.205 | 98.63 |
|
||
| ^3B1g | 3 | 1.0012038 | 27.24414 | 219738.830 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7021871 | 19.10748 | 154112.244 | 96.26 |
|
||
| ^1B1u | 2 | 0.7079566 | 19.26448 | 155378.504 | 96.00 |
|
||
| ^1B1u | 3 | 0.8514544 | 23.16925 | 186872.634 | 96.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6684953 | 18.19068 | 146717.752 | 98.89 |
|
||
| ^3B1u | 2 | 0.6830529 | 18.58682 | 149912.788 | 99.31 |
|
||
| ^3B1u | 3 | 0.6904687 | 18.78861 | 151540.368 | 98.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6030832 | 16.41073 | 132361.467 | 96.11 |
|
||
| ^1B2g | 2 | 0.7242251 | 19.70717 | 158949.037 | 95.90 |
|
||
| ^1B2g | 3 | 0.7828660 | 21.30287 | 171819.217 | 96.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5902888 | 16.06258 | 129553.423 | 98.67 |
|
||
| ^3B2g | 2 | 0.6772255 | 18.42824 | 148633.821 | 98.83 |
|
||
| ^3B2g | 3 | 0.7786506 | 21.18816 | 170894.054 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6030832 | 16.41073 | 132361.467 | 96.11 |
|
||
| ^1B3g | 2 | 0.7242251 | 19.70717 | 158949.037 | 95.90 |
|
||
| ^1B3g | 3 | 0.7828660 | 21.30287 | 171819.217 | 96.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5902888 | 16.06258 | 129553.423 | 98.67 |
|
||
| ^3B3g | 2 | 0.6772255 | 18.42824 | 148633.821 | 98.83 |
|
||
| ^3B3g | 3 | 0.7786506 | 21.18816 | 170894.054 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7021863 | 19.10746 | 154112.079 | 96.26 |
|
||
| ^1Au | 2 | 0.7048963 | 19.18120 | 154706.853 | 96.38 |
|
||
| ^1Au | 3 | 1.1594348 | 31.54983 | 254466.524 | 94.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6904696 | 18.78863 | 151540.560 | 98.71 |
|
||
| ^3Au | 2 | 0.7055150 | 19.19804 | 154842.647 | 98.62 |
|
||
| ^3Au | 3 | 1.1524194 | 31.35893 | 252926.823 | 98.01 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3909090014
|
||
2 ^1Ag -198.3411348979
|
||
3 ^1Ag -198.2780563470
|
||
1 ^3Ag -198.4323474540
|
||
2 ^3Ag -198.4057550924
|
||
3 ^3Ag -198.3102417326
|
||
1 ^1B3u -198.8212591794
|
||
2 ^1B3u -198.5364438069
|
||
3 ^1B3u -198.3274453217
|
||
1 ^3B3u -198.8772442757
|
||
2 ^3B3u -198.5539556888
|
||
3 ^3B3u -198.3484905890
|
||
1 ^1B2u -198.8212591794
|
||
2 ^1B2u -198.5364438069
|
||
3 ^1B2u -198.3274453217
|
||
1 ^3B2u -198.8772442757
|
||
2 ^3B2u -198.5539556888
|
||
3 ^3B2u -198.3484905890
|
||
1 ^1B1g -198.3909088884
|
||
2 ^1B1g -198.3908588705
|
||
3 ^1B1g -198.2351675761
|
||
1 ^3B1g -198.4057539927
|
||
2 ^3B1g -198.3903340481
|
||
3 ^3B1g -198.2424188872
|
||
1 ^1B1u -198.5414356174
|
||
2 ^1B1u -198.5356661101
|
||
3 ^1B1u -198.3921682940
|
||
1 ^3B1u -198.5751274020
|
||
2 ^3B1u -198.5605697466
|
||
3 ^3B1u -198.5531539439
|
||
1 ^1B2g -198.6405394473
|
||
2 ^1B2g -198.5193975665
|
||
3 ^1B2g -198.4607567083
|
||
1 ^3B2g -198.6533338386
|
||
2 ^3B2g -198.5663971499
|
||
3 ^3B2g -198.4649720654
|
||
1 ^1B3g -198.6405394473
|
||
2 ^1B3g -198.5193975665
|
||
3 ^1B3g -198.4607567083
|
||
1 ^3B3g -198.6533338386
|
||
2 ^3B3g -198.5663971499
|
||
3 ^3B3g -198.4649720654
|
||
1 ^1Au -198.5414363678
|
||
2 ^1Au -198.5387263787
|
||
3 ^1Au -198.0841878671
|
||
1 ^3Au -198.5531530693
|
||
2 ^3Au -198.5381076554
|
||
3 ^3Au -198.0912032642
|
||
|
||
|
||
Total SCF energy: -198.6983060585
|
||
Total RSTAR energy: -199.2436226731
|
||
Total CCSD energy: -199.2427028898
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8587579 | 23.36799 | 188475.582 | 96.33 |
|
||
| ^1Ag | 2 | 0.9144803 | 24.88428 | 200705.232 | 95.06 |
|
||
| ^1Ag | 3 | 0.9701233 | 26.39840 | 212917.449 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8148333 | 22.17274 | 178835.237 | 99.09 |
|
||
| ^3Ag | 2 | 0.8438825 | 22.96321 | 185210.800 | 98.92 |
|
||
| ^3Ag | 3 | 0.9359514 | 25.46853 | 205417.597 | 98.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4231954 | 11.51573 | 92880.645 | 96.78 |
|
||
| ^1B3u | 2 | 0.7151699 | 19.46076 | 156961.648 | 95.97 |
|
||
| ^1B3u | 3 | 0.9250517 | 25.17194 | 203025.368 | 94.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3647856 | 9.92632 | 80061.174 | 99.02 |
|
||
| ^3B3u | 2 | 0.6966123 | 18.95578 | 152888.720 | 98.70 |
|
||
| ^3B3u | 3 | 0.9021413 | 24.54851 | 197997.122 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4231954 | 11.51573 | 92880.645 | 96.78 |
|
||
| ^1B2u | 2 | 0.7151699 | 19.46076 | 156961.648 | 95.97 |
|
||
| ^1B2u | 3 | 0.9250517 | 25.17194 | 203025.368 | 94.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3647856 | 9.92632 | 80061.174 | 99.02 |
|
||
| ^3B2u | 2 | 0.6966123 | 18.95578 | 152888.720 | 98.70 |
|
||
| ^3B2u | 3 | 0.9021413 | 24.54851 | 197997.122 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8587582 | 23.36800 | 188475.642 | 95.85 |
|
||
| ^1B1g | 2 | 0.8600812 | 23.40400 | 188765.996 | 96.56 |
|
||
| ^1B1g | 3 | 1.0165124 | 27.66071 | 223098.692 | 89.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8438788 | 22.96311 | 185209.997 | 98.92 |
|
||
| ^3B1g | 2 | 0.8590355 | 23.37554 | 188536.497 | 98.63 |
|
||
| ^3B1g | 3 | 1.0115405 | 27.52542 | 222007.487 | 98.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7090958 | 19.29548 | 155628.546 | 96.37 |
|
||
| ^1B1u | 2 | 0.7184054 | 19.54881 | 157671.766 | 96.20 |
|
||
| ^1B1u | 3 | 0.8552670 | 23.27300 | 187709.407 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6689036 | 18.20179 | 146807.373 | 99.10 |
|
||
| ^3B1u | 2 | 0.6794360 | 18.48839 | 149118.970 | 99.10 |
|
||
| ^3B1u | 3 | 0.6965659 | 18.95452 | 152878.544 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6105150 | 16.61296 | 133992.560 | 96.18 |
|
||
| ^1B2g | 2 | 0.7175457 | 19.52541 | 157483.077 | 93.80 |
|
||
| ^1B2g | 3 | 0.7910231 | 21.52483 | 173609.511 | 96.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5965350 | 16.23254 | 130924.306 | 98.80 |
|
||
| ^3B2g | 2 | 0.6734846 | 18.32645 | 147812.793 | 98.57 |
|
||
| ^3B2g | 3 | 0.7852945 | 21.36895 | 172352.214 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6105150 | 16.61296 | 133992.560 | 96.18 |
|
||
| ^1B3g | 2 | 0.7175457 | 19.52541 | 157483.077 | 93.80 |
|
||
| ^1B3g | 3 | 0.7910231 | 21.52483 | 173609.511 | 96.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5965350 | 16.23254 | 130924.306 | 98.80 |
|
||
| ^3B3g | 2 | 0.6734846 | 18.32645 | 147812.793 | 98.57 |
|
||
| ^3B3g | 3 | 0.7852945 | 21.36895 | 172352.214 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7090956 | 19.29547 | 155628.502 | 96.37 |
|
||
| ^1Au | 2 | 0.7119308 | 19.37262 | 156250.758 | 96.50 |
|
||
| ^1Au | 3 | 1.1696822 | 31.82867 | 256715.577 | 94.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6965621 | 18.95442 | 152877.713 | 98.84 |
|
||
| ^3Au | 2 | 0.7123582 | 19.38425 | 156344.556 | 98.77 |
|
||
| ^3Au | 3 | 1.1602310 | 31.57149 | 254641.260 | 97.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.3839449451
|
||
2 ^1Ag -198.3282225595
|
||
3 ^1Ag -198.2725796020
|
||
1 ^3Ag -198.4278695868
|
||
2 ^3Ag -198.3988203864
|
||
3 ^3Ag -198.3067514431
|
||
1 ^1B3u -198.8195075267
|
||
2 ^1B3u -198.5275329952
|
||
3 ^1B3u -198.3176512379
|
||
1 ^3B3u -198.8779173350
|
||
2 ^3B3u -198.5460906167
|
||
3 ^3B3u -198.3405616163
|
||
1 ^1B2u -198.8195075267
|
||
2 ^1B2u -198.5275329952
|
||
3 ^1B2u -198.3176512379
|
||
1 ^3B2u -198.8779173350
|
||
2 ^3B2u -198.5460906167
|
||
3 ^3B2u -198.3405616163
|
||
1 ^1B1g -198.3839446714
|
||
2 ^1B1g -198.3826217196
|
||
3 ^1B1g -198.2261904433
|
||
1 ^3B1g -198.3988240446
|
||
2 ^3B1g -198.3836673955
|
||
3 ^3B1g -198.2311623424
|
||
1 ^1B1u -198.5336070538
|
||
2 ^1B1u -198.5242974563
|
||
3 ^1B1u -198.3874358914
|
||
1 ^3B1u -198.5737992738
|
||
2 ^3B1u -198.5632668647
|
||
3 ^3B1u -198.5461369838
|
||
1 ^1B2g -198.6321878593
|
||
2 ^1B2g -198.5251571870
|
||
3 ^1B2g -198.4516797467
|
||
1 ^3B2g -198.6461678523
|
||
2 ^3B2g -198.5692182462
|
||
3 ^3B2g -198.4574084139
|
||
1 ^1B3g -198.6321878593
|
||
2 ^1B3g -198.5251571870
|
||
3 ^1B3g -198.4516797467
|
||
1 ^3B3g -198.6461678523
|
||
2 ^3B3g -198.5692182462
|
||
3 ^3B3g -198.4574084139
|
||
1 ^1Au -198.5336072518
|
||
2 ^1Au -198.5307720457
|
||
3 ^1Au -198.0730206453
|
||
1 ^3Au -198.5461407711
|
||
2 ^3Au -198.5303446691
|
||
3 ^3Au -198.0824719311
|
||
|
||
|
||
Total SCF energy: -198.6983060585
|
||
Total RSTAR energy: -199.2427028898
|
||
Total CC3 energy: -199.2580036967
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8501486 | 23.13372 | 186586.039 | 64.91 |
|
||
| ^1Ag | 2 | 0.8763603 | 23.84698 | 192338.856 | 49.13 |
|
||
| ^1Ag | 3 | 0.8796857 | 23.93747 | 193068.693 | 22.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8175196 | 22.24584 | 179424.819 | 98.86 |
|
||
| ^3Ag | 2 | 0.8457540 | 23.01414 | 185621.553 | 98.62 |
|
||
| ^3Ag | 3 | 0.9354633 | 25.45525 | 205310.468 | 98.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.4227872 | 11.50462 | 92791.054 | 96.21 |
|
||
| ^1B3u | 2 | 0.7143777 | 19.43921 | 156787.785 | 94.67 |
|
||
| ^1B3u | 3 | 0.9223305 | 25.09789 | 202428.153 | 92.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.3647651 | 9.92576 | 80056.684 | 98.84 |
|
||
| ^3B3u | 2 | 0.6963841 | 18.94957 | 152838.639 | 98.25 |
|
||
| ^3B3u | 3 | 0.9000581 | 24.49183 | 197539.919 | 97.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.4227872 | 11.50462 | 92791.054 | 96.21 |
|
||
| ^1B2u | 2 | 0.7143777 | 19.43921 | 156787.785 | 94.67 |
|
||
| ^1B2u | 3 | 0.9223305 | 25.09789 | 202428.153 | 92.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.3647651 | 9.92576 | 80056.684 | 98.84 |
|
||
| ^3B2u | 2 | 0.6963841 | 18.94957 | 152838.639 | 98.25 |
|
||
| ^3B2u | 3 | 0.9000581 | 24.49183 | 197539.919 | 97.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8501473 | 23.13368 | 186585.762 | 57.60 |
|
||
| ^1B1g | 2 | 0.8615995 | 23.44532 | 189099.238 | 95.62 |
|
||
| ^1B1g | 3 | 0.8763632 | 23.84706 | 192339.486 | 40.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8252944 | 22.45740 | 181131.189 | 33.73 |
|
||
| ^3B1g | 2 | 0.8457570 | 23.01422 | 185622.204 | 98.62 |
|
||
| ^3B1g | 3 | 0.8661694 | 23.56967 | 190102.202 | 95.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7105080 | 19.33391 | 155938.480 | 95.40 |
|
||
| ^1B1u | 2 | 0.7202857 | 19.59997 | 158084.447 | 95.15 |
|
||
| ^1B1u | 3 | 0.8517753 | 23.17798 | 186943.066 | 95.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.6704034 | 18.24260 | 147136.532 | 98.96 |
|
||
| ^3B1u | 2 | 0.6805055 | 18.51750 | 149353.691 | 98.85 |
|
||
| ^3B1u | 3 | 0.6983517 | 19.00312 | 153270.490 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6110062 | 16.62632 | 134100.356 | 95.13 |
|
||
| ^1B2g | 2 | 0.7129924 | 19.40151 | 156483.751 | 91.31 |
|
||
| ^1B2g | 3 | 0.7919167 | 21.54915 | 173805.630 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5978393 | 16.26804 | 131210.566 | 98.45 |
|
||
| ^3B2g | 2 | 0.6706277 | 18.24871 | 147185.766 | 98.05 |
|
||
| ^3B2g | 3 | 0.7868124 | 21.41026 | 172685.367 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6110062 | 16.62632 | 134100.356 | 95.13 |
|
||
| ^1B3g | 2 | 0.7129924 | 19.40151 | 156483.751 | 91.31 |
|
||
| ^1B3g | 3 | 0.7919167 | 21.54915 | 173805.630 | 95.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5978393 | 16.26804 | 131210.566 | 98.45 |
|
||
| ^3B3g | 2 | 0.6706277 | 18.24871 | 147185.766 | 98.05 |
|
||
| ^3B3g | 3 | 0.7868124 | 21.41026 | 172685.367 | 98.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7105048 | 19.33382 | 155937.776 | 95.40 |
|
||
| ^1Au | 2 | 0.7133503 | 19.41125 | 156562.301 | 95.52 |
|
||
| ^1Au | 3 | 1.0409736 | 28.32633 | 228467.285 | 0.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.6983498 | 19.00306 | 153270.058 | 98.51 |
|
||
| ^3Au | 2 | 0.7138897 | 19.42593 | 156680.688 | 98.40 |
|
||
| ^3Au | 3 | 1.0287142 | 27.99274 | 225776.666 | 0.25 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4078551416
|
||
2 ^1Ag -198.3816433773
|
||
3 ^1Ag -198.3783179948
|
||
1 ^3Ag -198.4404840603
|
||
2 ^3Ag -198.4122496614
|
||
3 ^3Ag -198.3225403633
|
||
1 ^1B3u -198.8352165434
|
||
2 ^1B3u -198.5436259797
|
||
3 ^1B3u -198.3356731573
|
||
1 ^3B3u -198.8932386015
|
||
2 ^3B3u -198.5616196119
|
||
3 ^3B3u -198.3579455910
|
||
1 ^1B2u -198.8352165434
|
||
2 ^1B2u -198.5436259797
|
||
3 ^1B2u -198.3356731573
|
||
1 ^3B2u -198.8932386015
|
||
2 ^3B2u -198.5616196119
|
||
3 ^3B2u -198.3579455910
|
||
1 ^1B1g -198.4078564049
|
||
2 ^1B1g -198.3964041659
|
||
3 ^1B1g -198.3816405068
|
||
1 ^3B1g -198.4327092670
|
||
2 ^3B1g -198.4122466953
|
||
3 ^3B1g -198.3918343242
|
||
1 ^1B1u -198.5474956943
|
||
2 ^1B1u -198.5377179535
|
||
3 ^1B1u -198.4062284073
|
||
1 ^3B1u -198.5876003241
|
||
2 ^3B1u -198.5774982044
|
||
3 ^3B1u -198.5596519539
|
||
1 ^1B2g -198.6469975119
|
||
2 ^1B2g -198.5450112606
|
||
3 ^1B2g -198.4660869685
|
||
1 ^3B2g -198.6601643638
|
||
2 ^3B2g -198.5873759980
|
||
3 ^3B2g -198.4711912653
|
||
1 ^1B3g -198.6469975119
|
||
2 ^1B3g -198.5450112606
|
||
3 ^1B3g -198.4660869685
|
||
1 ^3B3g -198.6601643638
|
||
2 ^3B3g -198.5873759980
|
||
3 ^3B3g -198.4711912653
|
||
1 ^1Au -198.5474989051
|
||
2 ^1Au -198.5446533609
|
||
3 ^1Au -198.2170301414
|
||
1 ^3Au -198.5596539226
|
||
2 ^3Au -198.5441139476
|
||
3 ^3Au -198.2292895033
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 85410.317 21464.068
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:03:24 2020
|
||
Host name : nazare063.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 23 hours 43 minutes 34 seconds
|
||
Total wall time used in DALTON: 5 hours 57 minutes 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 02:03:24 2020
|
||
Host name : nazare063.cluster
|