16131 lines
659 KiB
Plaintext
16131 lines
659 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.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
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:
|
||
|
||
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,
|
||
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)
|
||
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)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
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)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 23 09:18:56 2020
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Host name : nazare034.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
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
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
|
||
| 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
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.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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||
.MAX IT
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||
100
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||
.FREEZE
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||
2 0
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
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||
3 3 3 3 3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
|
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BASIS
|
||
cc-pVQZ
|
||
N2/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=9.0 Atoms=2
|
||
F 0.0000000 0.0000000000 0.000
|
||
F 0.00000000 0.0000000000 2.800
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
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)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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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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|
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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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Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 1.40000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
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||
|
||
|
||
SYMGRP: Point group information
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||
-------------------------------
|
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@ Full point group is: D(oo,h)
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||
@ Represented as: D2h
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|
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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
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
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||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
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||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
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||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
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||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
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||
i | i Oxy Oxz Oyz E C2z C2y C2x
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||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
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
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000
|
||
|
||
|
||
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: 1.481696 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 1.481696
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 20.854771 0.000000 1.000000 0.000000
|
||
IC 20.854771 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 24233.26 MHz ( 0.808334 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 28.928571428571 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 2.41 seconds
|
||
Total CPU time used in HERMIT: 2.60 seconds
|
||
Total wall time used in HERMIT: 0.66 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.385084 -1.755111 -0.795361
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.791828
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.791828
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.384489 -1.469612 -0.580743
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.668172
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.668172
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 09:18:57 2020
|
||
Host name : nazare034.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 -198.649921318 2.03D+00 -1.99D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.002006
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.750990716 4.00D-01 -1.01D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.000614
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.756127294 7.85D-02 -5.14D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001988
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.756630891 2.92D-02 -5.04D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001334
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.756673474 6.39D-03 -4.26D-05 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001559
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.756675472 7.85D-04 -2.00D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001508
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.756675513 7.57D-05 -4.13D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001511
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.756675513 7.75D-06 -3.43D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 2.001511
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.756675513 8.32D-07 -5.85D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.756675513401 8.32D-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 -26.43356680 -1.73337435 -0.72574347 0.45377268 0.66317637
|
||
1.44802448 1.88972610 1.99450124 2.23530662 3.95591832
|
||
4.16449620 5.07808617 5.20304920 5.29316830 6.33635170
|
||
11.19788088 11.63554008 11.69727455 11.91608751 14.23083077
|
||
14.76235753 14.89048294 14.98605903
|
||
|
||
2 B3u -0.79797809 0.55057140 1.39492952 2.07357400 4.10944733
|
||
4.43374729 5.11632188 5.36156801 11.47954168 11.84968549
|
||
14.28149575 14.83548418 15.12986102 15.17935489 31.27034136
|
||
33.78897836
|
||
|
||
3 B2u -0.79797809 0.55057140 1.39492952 2.07357400 4.10944733
|
||
4.43374729 5.11632188 5.36156801 11.47954168 11.84968549
|
||
14.28149575 14.83548418 15.12986102 15.17935489 31.27034136
|
||
33.78897836
|
||
|
||
4 B1g 1.44802448 4.16449620 5.20304920 11.69727455 11.91608751
|
||
14.89048294 14.98605903 31.19657082
|
||
|
||
5 B1u -26.43335617 -1.51430405 0.03871895 0.52672862 0.89280678
|
||
1.70884190 2.01980217 2.32868449 3.29969363 4.82590473
|
||
5.10470673 5.36578392 5.40968387 5.90094213 7.34098325
|
||
11.24762849 11.92000135 12.04120562 12.66014986 14.54479488
|
||
14.90614914 15.34896335
|
||
|
||
6 B2g -0.67867635 0.66054817 2.09478285 2.31352587 4.55018995
|
||
5.16486523 5.26119462 6.05920574 11.90932763 12.44937022
|
||
14.37033502 14.87678027 15.19023101 16.09210556 31.51274757
|
||
34.15691067
|
||
|
||
7 B3g -0.67867635 0.66054817 2.09478285 2.31352587 4.55018995
|
||
5.16486523 5.26119462 6.05920574 11.90932763 12.44937022
|
||
14.37033502 14.87678027 15.19023101 16.09210556 31.51274757
|
||
34.15691067
|
||
|
||
8 Au 1.70884190 4.82590473 5.36578392 11.92000135 12.04120562
|
||
14.90614914 15.37344873 31.36021995
|
||
|
||
E(LUMO) : 0.03871895 au (symmetry 5)
|
||
- E(HOMO) : -0.67867635 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 0.71739530 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.583 0.316
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.756675513401
|
||
@ Nuclear repulsion: 28.928571428571
|
||
@ Electronic energy: -227.685246941972
|
||
|
||
@ Final gradient norm: 0.000000832258
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 09:18:57 2020
|
||
Host name : nazare034.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0054 0.0024 0.0867 -0.0201 -0.0000 0.1084
|
||
2 F :s 0.0041 0.6558 0.1488 0.0528 -0.0340 -0.0000 0.7660
|
||
3 F :s -0.0001 0.0019 -0.0033 -0.8670 0.2363 0.0000 -1.0202
|
||
4 F :s -0.0014 0.0049 -0.0049 0.0445 0.0138 -0.0000 1.3792
|
||
5 F :s -0.0017 -0.0264 0.0880 3.1115 -0.5366 -0.0000 1.2707
|
||
6 F :pz -0.0043 -0.0702 0.6335 -0.0787 -0.2607 0.0000 -0.0733
|
||
7 F :pz 0.0021 -0.0017 -0.0096 0.1063 0.6186 0.0000 0.4741
|
||
8 F :pz 0.0027 0.0008 0.0266 -0.5354 -2.7759 -0.0000 -2.1648
|
||
9 F :pz 0.0010 0.0102 -0.0060 0.3051 1.3299 -0.0000 0.5820
|
||
10 F :dxx -0.0006 0.0014 0.0008 -0.0317 0.0067 -0.0035 -0.0321
|
||
11 F :dyy -0.0006 0.0014 0.0008 -0.0317 0.0067 0.0035 -0.0321
|
||
12 F :dzz -0.0001 0.0016 -0.0018 -0.0315 0.0081 0.0000 -0.0367
|
||
13 F :dxx 0.0013 -0.0019 0.0003 -0.0586 0.0137 -0.0276 -0.0505
|
||
14 F :dyy 0.0013 -0.0019 0.0003 -0.0586 0.0137 0.0276 -0.0505
|
||
15 F :dzz -0.0008 0.0008 -0.0031 -0.0634 0.0258 -0.0000 -0.1222
|
||
16 F :dxx 0.0001 0.0008 -0.0025 -0.5703 0.1532 -0.3543 -0.3547
|
||
17 F :dyy 0.0001 0.0008 -0.0025 -0.5703 0.1532 0.3543 -0.3547
|
||
18 F :dzz 0.0001 0.0068 -0.0214 -0.5769 0.1770 0.0000 -0.8668
|
||
19 F :fxxz -0.0001 -0.0001 0.0001 0.0032 0.0122 -0.0010 0.0074
|
||
20 F :fyyz -0.0001 -0.0001 0.0001 0.0032 0.0122 0.0010 0.0074
|
||
21 F :fzzz -0.0001 -0.0002 0.0008 0.0033 0.0113 0.0000 0.0118
|
||
22 F :fxxz -0.0001 0.0001 -0.0027 0.0576 0.2825 0.0098 0.2396
|
||
23 F :fyyz -0.0001 0.0001 -0.0027 0.0576 0.2825 -0.0098 0.2396
|
||
24 F :fzzz -0.0002 -0.0021 0.0011 0.0553 0.2889 0.0000 0.2108
|
||
25 F :g500 -0.0002 0.0002 0.0001 -0.0107 0.0030 0.0076 -0.0154
|
||
26 F :g500 -0.0003 0.0005 0.0002 -0.0214 0.0060 0.0000 -0.0308
|
||
27 F :g500 -0.0001 0.0005 -0.0000 -0.0202 0.0031 0.0069 -0.0207
|
||
28 F :g500 -0.0002 0.0002 0.0001 -0.0107 0.0030 -0.0076 -0.0154
|
||
29 F :g500 -0.0001 0.0005 -0.0000 -0.0202 0.0031 -0.0069 -0.0207
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s -0.2070 0.0015 0.0819 -0.0000 -0.3682 -0.0000
|
||
2 F :s -1.1626 0.0823 0.0702 -0.0000 -0.7985 -0.0000
|
||
3 F :s 2.0855 -0.1117 -1.4002 0.0000 4.9582 0.0000
|
||
4 F :s -2.0795 0.1878 2.3739 -0.0000 -8.0194 -0.0000
|
||
5 F :s -3.3935 -0.0403 0.6545 -0.0000 -2.5947 0.0000
|
||
6 F :pz -0.0834 -0.7429 0.3935 0.0000 0.2952 0.0000
|
||
7 F :pz 0.2482 -1.7456 -0.5719 -0.0000 -0.5805 -0.0000
|
||
8 F :pz -0.9501 7.1192 2.5558 -0.0000 3.1952 -0.0000
|
||
9 F :pz 0.3908 -0.7982 -0.3169 0.0000 -0.3415 -0.0000
|
||
10 F :dxx 0.0701 -0.0009 -0.0564 -0.0036 0.1530 0.0739
|
||
11 F :dyy 0.0701 -0.0009 -0.0564 0.0036 0.1530 -0.0739
|
||
12 F :dzz 0.0642 0.0031 0.0050 0.0000 0.1585 0.0000
|
||
13 F :dxx 0.1650 -0.0031 -0.0742 -0.0053 0.3701 0.0217
|
||
14 F :dyy 0.1650 -0.0031 -0.0742 0.0053 0.3701 -0.0217
|
||
15 F :dzz 0.1219 -0.0277 -0.1941 0.0000 0.3678 -0.0000
|
||
16 F :dxx 1.3145 -0.0538 -0.2644 -0.0255 1.3015 -0.2357
|
||
17 F :dyy 1.3145 -0.0538 -0.2644 0.0255 1.3015 0.2357
|
||
18 F :dzz 0.8855 -0.0338 -0.4928 0.0000 1.2870 -0.0000
|
||
19 F :fxxz 0.0007 -0.0285 -0.0321 0.0349 -0.0357 0.0014
|
||
20 F :fyyz 0.0007 -0.0285 -0.0321 -0.0349 -0.0357 -0.0014
|
||
21 F :fzzz 0.0035 -0.0286 -0.0139 0.0000 -0.0318 0.0000
|
||
22 F :fxxz 0.1021 -0.7630 -0.2269 -0.3535 -0.4529 -0.0299
|
||
23 F :fyyz 0.1021 -0.7630 -0.2269 0.3535 -0.4529 0.0299
|
||
24 F :fzzz 0.1005 -0.7991 -0.5162 0.0000 -0.4937 0.0000
|
||
25 F :g500 0.0222 -0.0020 -0.0290 -0.0023 0.0544 0.0479
|
||
26 F :g500 0.0444 -0.0041 -0.0580 0.0000 0.1088 -0.0000
|
||
27 F :g500 0.0480 0.0030 -0.0119 0.0027 0.1108 0.0490
|
||
28 F :g500 0.0222 -0.0020 -0.0290 0.0023 0.0544 -0.0479
|
||
29 F :g500 0.0480 0.0030 -0.0119 -0.0027 0.1108 -0.0490
|
||
30 F :g500 0.0271 0.0035 0.0201 0.0000 0.0573 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6900 -0.3444 -0.1584 -0.7064 0.0360 0.0000 0.5808
|
||
2 F :px -0.0059 0.4997 -0.1359 -1.6139 -0.3060 -0.0000 -1.2633
|
||
3 F :px 0.0015 -2.3748 0.6068 6.9733 1.5432 0.0000 6.8851
|
||
4 F :px -0.0173 1.0968 -0.0901 -0.6763 -0.1877 -0.0000 -0.6748
|
||
5 F :dxz -0.0013 -0.0002 -0.0093 0.0020 0.0209 -0.0000 -0.0242
|
||
6 F :dxz -0.0028 0.0027 -0.0525 0.0069 -0.0214 -0.0000 -0.0222
|
||
7 F :dxz -0.0100 0.0217 -0.6251 0.1463 -0.1619 0.0000 0.1100
|
||
8 F :fxxx 0.0002 0.0124 -0.0036 -0.0315 -0.0215 0.0140 -0.0718
|
||
9 F :fxyy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 -0.0419 -0.0718
|
||
10 F :fxzz 0.0008 0.0113 -0.0005 -0.0322 0.0257 -0.0000 -0.0747
|
||
11 F :fxxx -0.0011 0.2468 -0.0630 -0.7551 -0.0945 -0.1500 -1.0414
|
||
12 F :fxyy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 0.4500 -1.0414
|
||
13 F :fxzz 0.0029 0.2500 -0.0700 -0.7568 -0.6232 -0.0000 -0.9945
|
||
14 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 0.0009 -0.0161
|
||
15 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 -0.0028 -0.0161
|
||
16 F :g500 -0.0003 -0.0013 0.0116 -0.0011 0.0257 0.0000 -0.0114
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px 0.0769 0.4017 0.0000 5.3093
|
||
2 F :px -0.1285 -0.2895 -0.0000 -2.5272
|
||
3 F :px 0.8747 -0.1835 -0.0000 -5.8244
|
||
4 F :px -0.0970 -0.0917 -0.0000 -1.0768
|
||
5 F :dxz 0.1452 0.0290 0.0000 -0.0102
|
||
6 F :dxz 0.0595 -0.0084 -0.0000 0.1242
|
||
7 F :dxz -0.4424 0.0105 0.0000 -0.0027
|
||
8 F :fxxx -0.0120 0.0164 -0.0005 0.0573
|
||
9 F :fxyy -0.0120 0.0164 0.0016 0.0573
|
||
10 F :fxzz -0.0135 -0.0052 0.0000 0.0006
|
||
11 F :fxxx -0.1595 0.0109 -0.0014 0.5631
|
||
12 F :fxyy -0.1595 0.0109 0.0043 0.5631
|
||
13 F :fxzz -0.0770 -0.0243 0.0000 0.5808
|
||
14 F :g500 0.0889 0.1617 -0.1442 -0.0282
|
||
15 F :g500 0.0889 0.1617 0.4327 -0.0282
|
||
16 F :g500 0.0987 -0.2133 0.0000 0.0002
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6900 -0.3444 -0.1584 -0.7064 0.0360 0.0000 0.5808
|
||
2 F :py -0.0059 0.4997 -0.1359 -1.6139 -0.3060 -0.0000 -1.2633
|
||
3 F :py 0.0015 -2.3748 0.6068 6.9733 1.5432 0.0000 6.8851
|
||
4 F :py -0.0173 1.0968 -0.0901 -0.6763 -0.1877 -0.0000 -0.6748
|
||
5 F :dyz -0.0013 -0.0002 -0.0093 0.0020 0.0209 -0.0000 -0.0242
|
||
6 F :dyz -0.0028 0.0027 -0.0525 0.0069 -0.0214 -0.0000 -0.0222
|
||
7 F :dyz -0.0100 0.0217 -0.6251 0.1463 -0.1619 0.0000 0.1100
|
||
8 F :fxxy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 -0.0419 -0.0718
|
||
9 F :fyyy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 0.0140 -0.0718
|
||
10 F :fyzz 0.0008 0.0113 -0.0005 -0.0322 0.0257 -0.0000 -0.0747
|
||
11 F :fxxy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 0.4500 -1.0414
|
||
12 F :fyyy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 -0.1500 -1.0414
|
||
13 F :fyzz 0.0029 0.2500 -0.0700 -0.7568 -0.6232 -0.0000 -0.9945
|
||
14 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 -0.0028 -0.0161
|
||
15 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 0.0009 -0.0161
|
||
16 F :g500 -0.0003 -0.0013 0.0116 -0.0011 0.0257 0.0000 -0.0114
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py 0.0769 0.4017 0.0000 5.3093
|
||
2 F :py -0.1285 -0.2895 -0.0000 -2.5272
|
||
3 F :py 0.8747 -0.1835 -0.0000 -5.8244
|
||
4 F :py -0.0970 -0.0917 -0.0000 -1.0768
|
||
5 F :dyz 0.1452 0.0290 0.0000 -0.0102
|
||
6 F :dyz 0.0595 -0.0084 -0.0000 0.1242
|
||
7 F :dyz -0.4424 0.0105 0.0000 -0.0027
|
||
8 F :fxxy -0.0120 0.0164 0.0016 0.0573
|
||
9 F :fyyy -0.0120 0.0164 -0.0005 0.0573
|
||
10 F :fyzz -0.0135 -0.0052 0.0000 0.0006
|
||
11 F :fxxy -0.1595 0.0109 0.0043 0.5631
|
||
12 F :fyyy -0.1595 0.0109 -0.0014 0.5631
|
||
13 F :fyzz -0.0770 -0.0243 0.0000 0.5808
|
||
14 F :g500 0.0889 0.1617 0.4327 -0.0282
|
||
15 F :g500 0.0889 0.1617 -0.1442 -0.0282
|
||
16 F :g500 0.0987 -0.2133 0.0000 0.0002
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0070 0.0071 0.1478 -0.0078 -0.0000 -0.1805 0.0227
|
||
2 F :dxy 0.0553 0.0105 0.0435 0.0578 0.0000 3.9982 -0.3861
|
||
3 F :dxy 0.7086 0.0511 -0.4714 -0.0179 0.0000 0.1046 -0.0340
|
||
4 F :fxyz 0.0021 -0.0698 0.0028 0.0244 0.0000 0.0707 0.8050
|
||
5 F :fxyz -0.0195 0.7071 -0.0597 0.0238 0.0000 -0.0207 -0.3234
|
||
6 F :g500 -0.0151 0.0046 0.0958 -0.0826 -0.2041 -0.5049 0.0537
|
||
7 F :g500 -0.0151 0.0046 0.0958 -0.0826 0.2041 -0.5049 0.0537
|
||
8 F :g500 -0.0137 -0.0054 0.0981 0.4544 0.0000 -0.5133 0.0289
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7849
|
||
2 F :dxy 15.3279
|
||
3 F :dxy -0.4334
|
||
6 F :g500 -1.6349
|
||
7 F :g500 -1.6349
|
||
8 F :g500 -1.6372
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7082 -0.0042 0.0015 -0.0422 0.0876 -0.0000 -0.1236
|
||
2 F :s 0.0041 0.7073 -0.1967 -0.0285 0.1353 0.0000 -0.7370
|
||
3 F :s -0.0001 0.0098 -0.0183 0.4095 -1.0614 0.0000 1.2262
|
||
4 F :s -0.0014 -0.0001 0.0272 -0.2042 -0.9670 -0.0000 -1.6268
|
||
5 F :s -0.0015 0.0028 -0.2625 -0.6303 7.9028 -0.0000 -0.8406
|
||
6 F :pz -0.0043 0.0826 0.7048 0.3640 0.1086 0.0000 -0.5935
|
||
7 F :pz 0.0025 -0.0006 0.0403 -0.3666 -0.3332 -0.0000 -0.9247
|
||
8 F :pz 0.0020 -0.0103 -0.1986 1.8357 1.5219 -0.0000 4.3110
|
||
9 F :pz 0.0009 -0.0099 0.3655 -1.4425 -2.6439 0.0000 -0.9554
|
||
10 F :dxx -0.0006 0.0022 -0.0018 0.0158 -0.0318 -0.0030 0.0406
|
||
11 F :dyy -0.0006 0.0022 -0.0018 0.0158 -0.0318 0.0030 0.0406
|
||
12 F :dzz -0.0001 0.0006 -0.0001 0.0140 -0.0368 0.0000 0.0371
|
||
13 F :dxx 0.0013 -0.0010 -0.0017 0.0266 -0.0756 -0.0362 0.0760
|
||
14 F :dyy 0.0013 -0.0010 -0.0017 0.0266 -0.0756 0.0362 0.0760
|
||
15 F :dzz -0.0008 0.0001 0.0001 0.0319 -0.0772 -0.0000 0.1165
|
||
16 F :dxx 0.0000 0.0047 -0.0038 0.2131 -0.9287 -0.3908 0.4981
|
||
17 F :dyy 0.0000 0.0047 -0.0038 0.2131 -0.9287 0.3908 0.4981
|
||
18 F :dzz 0.0002 0.0003 0.0010 0.3008 -0.8767 -0.0000 0.9809
|
||
19 F :fxxz -0.0001 -0.0000 0.0015 -0.0113 -0.0064 0.0012 -0.0267
|
||
20 F :fyyz -0.0001 -0.0000 0.0015 -0.0113 -0.0064 -0.0012 -0.0267
|
||
21 F :fzzz -0.0001 0.0002 0.0018 -0.0092 -0.0054 0.0000 -0.0226
|
||
22 F :fxxz -0.0000 0.0004 0.0228 -0.1856 -0.1514 -0.0085 -0.4626
|
||
23 F :fyyz -0.0000 0.0004 0.0228 -0.1856 -0.1514 0.0085 -0.4626
|
||
24 F :fzzz -0.0001 0.0010 0.0237 -0.1922 -0.1501 0.0000 -0.4827
|
||
25 F :g500 -0.0002 0.0004 -0.0005 0.0059 -0.0104 0.0081 0.0175
|
||
26 F :g500 -0.0003 0.0009 -0.0009 0.0118 -0.0208 -0.0000 0.0351
|
||
27 F :g500 -0.0001 0.0006 -0.0003 0.0080 -0.0255 0.0080 0.0211
|
||
28 F :g500 -0.0002 0.0004 -0.0005 0.0059 -0.0104 -0.0081 0.0175
|
||
29 F :g500 -0.0001 0.0006 -0.0003 0.0080 -0.0255 -0.0080 0.0211
|
||
30 F :g500 0.0000 0.0001 0.0001 0.0032 -0.0141 0.0000 0.0069
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.1951 0.0666 -0.0000 0.2357 0.0000
|
||
2 F :s 1.1153 0.3621 -0.0000 0.4598 0.0000
|
||
3 F :s -2.2265 -1.1530 0.0000 -3.3698 -0.0000
|
||
4 F :s 0.8869 1.6858 -0.0000 5.5053 -0.0000
|
||
5 F :s 8.4055 0.0959 -0.0000 1.5767 -0.0000
|
||
6 F :pz -0.1723 -0.0957 -0.0000 -0.3439 -0.0000
|
||
7 F :pz -0.4881 -2.9882 0.0000 0.7927 0.0000
|
||
8 F :pz 2.1839 11.6213 0.0000 -4.8407 -0.0000
|
||
9 F :pz -2.0901 -0.0214 0.0000 0.6051 0.0000
|
||
10 F :dxx -0.0661 -0.0306 -0.0210 -0.1179 -0.0761
|
||
11 F :dyy -0.0661 -0.0306 0.0210 -0.1179 0.0761
|
||
12 F :dzz -0.0668 -0.0123 0.0000 -0.0660 -0.0000
|
||
13 F :dxx -0.1861 -0.0493 -0.0073 -0.2515 -0.0076
|
||
14 F :dyy -0.1861 -0.0493 0.0073 -0.2515 0.0076
|
||
15 F :dzz -0.1160 -0.1705 0.0000 -0.2606 0.0000
|
||
16 F :dxx -1.7474 -0.2539 0.0374 -0.8079 0.2826
|
||
17 F :dyy -1.7474 -0.2539 -0.0374 -0.8079 -0.2826
|
||
18 F :dzz -1.1401 -1.8623 0.0000 -1.0426 0.0000
|
||
19 F :fxxz -0.0103 -0.0268 -0.0287 0.0590 0.0092
|
||
20 F :fyyz -0.0103 -0.0268 0.0287 0.0590 -0.0092
|
||
21 F :fzzz -0.0081 -0.0266 -0.0000 0.0538 -0.0000
|
||
22 F :fxxz -0.2260 -1.1681 0.3658 0.7309 -0.1277
|
||
23 F :fyyz -0.2260 -1.1681 -0.3658 0.7309 0.1277
|
||
24 F :fzzz -0.2246 -1.1854 -0.0000 0.7325 0.0000
|
||
25 F :g500 -0.0198 -0.0192 -0.0143 -0.0473 -0.0483
|
||
26 F :g500 -0.0397 -0.0384 -0.0000 -0.0946 0.0000
|
||
27 F :g500 -0.0552 -0.0081 -0.0100 -0.0582 -0.0527
|
||
28 F :g500 -0.0198 -0.0192 0.0143 -0.0473 0.0483
|
||
29 F :g500 -0.0552 -0.0081 0.0100 -0.0582 0.0527
|
||
30 F :g500 -0.0323 0.0062 0.0000 -0.0140 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7445 -0.3054 -0.3689 -0.5581 0.0000 0.5157 -0.3898
|
||
2 F :px -0.0032 0.5711 -0.9690 -1.5728 -0.0000 -1.0053 1.1592
|
||
3 F :px -0.0056 -2.6458 4.1821 6.5879 0.0000 5.1794 -5.8526
|
||
4 F :px 0.0084 1.6211 -0.9340 -0.6489 0.0000 -0.5579 0.7745
|
||
5 F :dxz -0.0001 0.0024 0.0012 0.0014 0.0000 0.0874 0.1066
|
||
6 F :dxz -0.0003 0.0008 0.0920 -0.0563 0.0000 -0.0024 -0.0058
|
||
7 F :dxz 0.0020 -0.0034 0.8217 -0.5975 -0.0000 -0.2860 -0.2817
|
||
8 F :fxxx 0.0001 0.0126 -0.0177 -0.0270 0.0135 -0.0545 0.0498
|
||
9 F :fxyy 0.0001 0.0126 -0.0177 -0.0270 -0.0404 -0.0545 0.0498
|
||
10 F :fxzz 0.0008 0.0120 -0.0196 -0.0266 -0.0000 -0.0396 0.0640
|
||
11 F :fxxx 0.0003 0.2732 -0.4499 -0.7058 -0.1515 -0.7292 0.8785
|
||
12 F :fxyy 0.0003 0.2732 -0.4499 -0.7058 0.4546 -0.7292 0.8785
|
||
13 F :fxzz 0.0011 0.2715 -0.4286 -0.7274 -0.0000 -0.9596 0.6347
|
||
14 F :g500 0.0000 0.0008 -0.0179 0.0137 -0.0002 0.0593 0.0672
|
||
15 F :g500 0.0000 0.0008 -0.0179 0.0137 0.0007 0.0593 0.0672
|
||
16 F :g500 0.0001 0.0015 -0.0169 0.0109 0.0000 0.0485 0.0640
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :px -0.0221 -0.0000 0.5698 5.2584
|
||
2 F :px 0.5062 0.0000 -0.2511 -2.3986
|
||
3 F :px -1.9871 -0.0000 -0.9065 -6.0769
|
||
4 F :px -0.0623 -0.0000 -0.1126 -0.9875
|
||
5 F :dxz -0.1157 0.0000 0.0264 -0.0071
|
||
6 F :dxz 0.0666 -0.0000 -0.2097 -0.0332
|
||
7 F :dxz 0.9231 0.0000 0.1588 0.0002
|
||
8 F :fxxx 0.0002 0.0023 0.0419 0.0312
|
||
9 F :fxyy 0.0002 -0.0068 0.0419 0.0312
|
||
10 F :fxzz 0.0369 -0.0000 -0.0793 0.0728
|
||
11 F :fxxx 0.3645 -0.0000 0.0995 0.5989
|
||
12 F :fxyy 0.3645 0.0001 0.0995 0.5989
|
||
13 F :fxzz -0.2794 0.0000 0.0374 0.5882
|
||
14 F :g500 -0.0685 -0.1444 -0.1446 0.0195
|
||
15 F :g500 -0.0685 0.4333 -0.1446 0.0195
|
||
16 F :g500 -0.0905 0.0000 0.2331 -0.0124
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7445 -0.3054 -0.3689 -0.5581 0.0000 0.5157 -0.3898
|
||
2 F :py -0.0032 0.5711 -0.9690 -1.5728 -0.0000 -1.0053 1.1592
|
||
3 F :py -0.0056 -2.6458 4.1821 6.5879 0.0000 5.1794 -5.8526
|
||
4 F :py 0.0084 1.6211 -0.9340 -0.6489 0.0000 -0.5579 0.7745
|
||
5 F :dyz -0.0001 0.0024 0.0012 0.0014 0.0000 0.0874 0.1066
|
||
6 F :dyz -0.0003 0.0008 0.0920 -0.0563 0.0000 -0.0024 -0.0058
|
||
7 F :dyz 0.0020 -0.0034 0.8217 -0.5975 -0.0000 -0.2860 -0.2817
|
||
8 F :fxxy 0.0001 0.0126 -0.0177 -0.0270 -0.0404 -0.0545 0.0498
|
||
9 F :fyyy 0.0001 0.0126 -0.0177 -0.0270 0.0135 -0.0545 0.0498
|
||
10 F :fyzz 0.0008 0.0120 -0.0196 -0.0266 -0.0000 -0.0396 0.0640
|
||
11 F :fxxy 0.0003 0.2732 -0.4499 -0.7058 0.4546 -0.7292 0.8785
|
||
12 F :fyyy 0.0003 0.2732 -0.4499 -0.7058 -0.1515 -0.7292 0.8785
|
||
13 F :fyzz 0.0011 0.2715 -0.4286 -0.7274 -0.0000 -0.9596 0.6347
|
||
14 F :g500 0.0000 0.0008 -0.0179 0.0137 0.0007 0.0593 0.0672
|
||
15 F :g500 0.0000 0.0008 -0.0179 0.0137 -0.0002 0.0593 0.0672
|
||
16 F :g500 0.0001 0.0015 -0.0169 0.0109 0.0000 0.0485 0.0640
|
||
|
||
Orbital 8 9 10 11
|
||
1 F :py -0.0221 -0.0000 0.5698 5.2584
|
||
2 F :py 0.5062 0.0000 -0.2511 -2.3986
|
||
3 F :py -1.9871 -0.0000 -0.9065 -6.0769
|
||
4 F :py -0.0623 -0.0000 -0.1126 -0.9875
|
||
5 F :dyz -0.1157 0.0000 0.0264 -0.0071
|
||
6 F :dyz 0.0666 -0.0000 -0.2097 -0.0332
|
||
7 F :dyz 0.9231 0.0000 0.1588 0.0002
|
||
8 F :fxxy 0.0002 -0.0068 0.0419 0.0312
|
||
9 F :fyyy 0.0002 0.0023 0.0419 0.0312
|
||
10 F :fyzz 0.0369 -0.0000 -0.0793 0.0728
|
||
11 F :fxxy 0.3645 0.0001 0.0995 0.5989
|
||
12 F :fyyy 0.3645 -0.0000 0.0995 0.5989
|
||
13 F :fyzz -0.2794 0.0000 0.0374 0.5882
|
||
14 F :g500 -0.0685 0.4333 -0.1446 0.0195
|
||
15 F :g500 -0.0685 -0.1444 -0.1446 0.0195
|
||
16 F :g500 -0.0905 0.0000 0.2331 -0.0124
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :dxy 0.0060 -0.0420 0.1521 -0.0000 0.0027 -0.1906 0.0493
|
||
2 F :dxy 0.0723 -0.0145 0.0152 0.0000 -0.0848 3.9893 -0.8243
|
||
3 F :dxy 0.7816 0.0747 -0.5653 0.0000 0.0327 0.1264 -0.0706
|
||
4 F :fxyz -0.0024 -0.0573 -0.0184 -0.0000 -0.0510 -0.1550 -0.8109
|
||
5 F :fxyz 0.0170 0.7316 0.2554 0.0000 -0.0188 0.0604 0.3991
|
||
6 F :g500 -0.0162 -0.0286 0.0966 -0.2041 -0.0696 -0.5060 0.1132
|
||
7 F :g500 -0.0162 -0.0286 0.0966 0.2041 -0.0696 -0.5060 0.1132
|
||
8 F :g500 -0.0159 -0.0199 0.1053 0.0000 0.4718 -0.5019 0.0657
|
||
|
||
Orbital 8
|
||
1 F :dxy -3.7925
|
||
2 F :dxy 15.3447
|
||
3 F :dxy -0.4718
|
||
5 F :fxyz 0.0111
|
||
6 F :g500 -1.6349
|
||
7 F :g500 -1.6349
|
||
8 F :g500 -1.6342
|
||
|
||
Total CPU time used in SIRIUS : 0.63 seconds
|
||
Total wall time used in SIRIUS : 0.33 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 09:18:57 2020
|
||
Host name : nazare034.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 -26.4336
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4334
|
||
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 : -199.3389130239016538
|
||
Iter. 1: Coupled cluster CC2 energy : -199.3388804101988683
|
||
Iter. 2: Coupled cluster CC2 energy : -199.3471945045776010
|
||
Iter. 3: Coupled cluster CC2 energy : -199.3489911248573492
|
||
Iter. 4: Coupled cluster CC2 energy : -199.3489016688191953
|
||
Iter. 5: Coupled cluster CC2 energy : -199.3488858099450169
|
||
Iter. 6: Coupled cluster CC2 energy : -199.3488975900580726
|
||
Iter. 7: Coupled cluster CC2 energy : -199.3488973438657581
|
||
Iter. 8: Coupled cluster CC2 energy : -199.3488973343100383
|
||
|
||
CC2 energy converged to within 0.10D-07 is -199.348897334310
|
||
Final 2-norm of the CC vector function: 7.15612271D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7566755134
|
||
|
||
Total MP2 energy: -199.3389130239
|
||
|
||
Total CC2 energy: -199.3488973343
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54875
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8731504378 23.7596320362
|
||
2 0.8736111429 23.7721684602
|
||
3 0.8888011882 24.1855106183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.475746896506536
|
||
@@ 1 2 -198.475286191386118
|
||
@@ 1 3 -198.460096146113727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3033 %
|
||
|
||
Double Excitation Contribution : 6.6967 %
|
||
|
||
||T1||/||T2|| : 3.7327
|
||
|
||
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 | | 0.680561 |
|
||
| 3 3 | 1 1 | 70 | | -0.680561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.133024 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.133024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.193187
|
||
|
||
Printed all double excitations greater than 0.051756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6203 %
|
||
|
||
Double Excitation Contribution : 6.3797 %
|
||
|
||
||T1||/||T2|| : 3.8308
|
||
|
||
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 | | 0.705158 |
|
||
| 2 2 | 1 1 | 55 | | -0.405092 |
|
||
| 3 3 | 1 1 | 70 | | -0.405092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.065998 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | -0.100100 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | -0.100100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9219
|
||
|
||
Printed all single excitations greater than 0.193515
|
||
|
||
Printed all double excitations greater than 0.050516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0916 %
|
||
|
||
Double Excitation Contribution : 6.9084 %
|
||
|
||
||T1||/||T2|| : 3.6709
|
||
|
||
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 | | 0.613963 |
|
||
| 2 2 | 1 1 | 55 | | 0.340371 |
|
||
| 3 3 | 1 1 | 70 | | 0.340371 |
|
||
| 6 6 | 1 1 | 113 | | -0.382414 |
|
||
| 7 7 | 1 1 | 128 | | -0.382414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.083803 |
|
||
| 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | -0.083803 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.093170 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.093170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.192968
|
||
|
||
Printed all double excitations greater than 0.052568
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 109608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no.128
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8202329650 22.3196743530
|
||
2 0.8541871077 23.2436135739
|
||
3 0.8552618592 23.2728590509
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.528664369282609
|
||
@@ 1 2 -198.494710226643065
|
||
@@ 1 3 -198.493635475107311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5614 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5982 % / 0.8404 %
|
||
|
||
||T1||/||T2|| : 8.2771
|
||
|
||
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 | | -0.554763 |
|
||
| 3 3 | 1 1 | 70 | | -0.554763 |
|
||
| 5 5 | 1 1 | 85 | | -0.248445 |
|
||
| 6 6 | 1 1 | 113 | | -0.366187 |
|
||
| 7 7 | 1 1 | 128 | | -0.366187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.032881 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | 0.032881 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.044634 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.044634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198556
|
||
|
||
|
||
Printed all double excitations greater than 0.023989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7221 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3527 % / 0.9251 %
|
||
|
||
||T1||/||T2|| : 8.7896
|
||
|
||
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 | | 0.808067 |
|
||
| 5 5 | 1 1 | 85 | | -0.545753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.028981 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.032236 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.031748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198718
|
||
|
||
|
||
Printed all double excitations greater than 0.022608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7267 % / 1.2771 %
|
||
|
||
||T1||/||T2|| : 6.9931
|
||
|
||
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 | | -0.644752 |
|
||
| 3 3 | 1 1 | 70 | | 0.644752 |
|
||
| 6 6 | 1 1 | 113 | | -0.266486 |
|
||
| 7 7 | 1 1 | 128 | | 0.266486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.048841 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.048841 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.054207 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.054207 |
|
||
| 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | 0.030901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
|
||
Printed all single excitations greater than 0.197986
|
||
|
||
|
||
Printed all double excitations greater than 0.028312
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1458061344 3.9675867435
|
||
2 0.7438231407 20.2404572659
|
||
3 0.7743948893 21.0723568619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.203091199904208
|
||
@@ 2 2 -198.605074193607777
|
||
@@ 2 3 -198.574502445048637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9245 %
|
||
|
||
Double Excitation Contribution : 5.0755 %
|
||
|
||
||T1||/||T2|| : 4.3246
|
||
|
||
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 | | 0.963172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.156531 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | 0.048434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.194858
|
||
|
||
Printed all double excitations greater than 0.045058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9030 %
|
||
|
||
Double Excitation Contribution : 7.0970 %
|
||
|
||
||T1||/||T2|| : 3.6181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 82 | | 0.953521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.153359 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.054183 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.073270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.192772
|
||
|
||
Printed all double excitations greater than 0.053280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3964 %
|
||
|
||
Double Excitation Contribution : 7.6036 %
|
||
|
||
||T1||/||T2|| : 3.4859
|
||
|
||
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 | | 0.955028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.187211 |
|
||
| 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | 0.057396 |
|
||
| 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192246
|
||
|
||
Printed all double excitations greater than 0.055149
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1026591234 2.7934968496
|
||
2 0.7285152201 19.8239075557
|
||
3 0.7590557829 20.6549585462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.246238210906483
|
||
@@ 2 2 -198.620382114254454
|
||
@@ 2 3 -198.589841551378157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3132 % / 1.0690 %
|
||
|
||
||T1||/||T2|| : 8.4468
|
||
|
||
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 | | 0.979151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.065699 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.026475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7044 % / 1.2695 %
|
||
|
||
||T1||/||T2|| : 7.0471
|
||
|
||
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 | | -0.391090 |
|
||
| 5 6 | 2 1 | 82 | | 0.895125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.059978 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198016
|
||
|
||
|
||
Printed all double excitations greater than 0.028099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0873 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5741 % / 2.3386 %
|
||
|
||
||T1||/||T2|| : 4.9556
|
||
|
||
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 | | 0.897022 |
|
||
| 5 6 | 2 1 | 82 | | 0.358717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.090312 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.052948 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054715 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.101542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.196048
|
||
|
||
|
||
Printed all double excitations greater than 0.039561
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1458061344 3.9675867435
|
||
2 0.7438231407 20.2404572659
|
||
3 0.7743948893 21.0723568619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.203091199904208
|
||
@@ 3 2 -198.605074193607777
|
||
@@ 3 3 -198.574502445048637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9245 %
|
||
|
||
Double Excitation Contribution : 5.0755 %
|
||
|
||
||T1||/||T2|| : 4.3246
|
||
|
||
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 | | 0.963172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.156531 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | 0.048434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.194858
|
||
|
||
Printed all double excitations greater than 0.045058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9030 %
|
||
|
||
Double Excitation Contribution : 7.0970 %
|
||
|
||
||T1||/||T2|| : 3.6181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 90 | | 0.953521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.153359 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.054183 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.073270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.192772
|
||
|
||
Printed all double excitations greater than 0.053280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3964 %
|
||
|
||
Double Excitation Contribution : 7.6036 %
|
||
|
||
||T1||/||T2|| : 3.4859
|
||
|
||
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 | | 0.955028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.187211 |
|
||
| 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | 0.057396 |
|
||
| 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.059775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.192246
|
||
|
||
Printed all double excitations greater than 0.055149
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1026591234 2.7934968496
|
||
2 0.7285152201 19.8239075557
|
||
3 0.7590557829 20.6549585462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.246238210906455
|
||
@@ 3 2 -198.620382114254454
|
||
@@ 3 3 -198.589841551378157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.7935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3132 % / 1.0690 %
|
||
|
||
||T1||/||T2|| : 8.4468
|
||
|
||
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 | | 0.979151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.065699 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.026475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198613
|
||
|
||
|
||
Printed all double excitations greater than 0.023513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7044 % / 1.2695 %
|
||
|
||
||T1||/||T2|| : 7.0471
|
||
|
||
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 | | -0.391090 |
|
||
| 5 7 | 2 1 | 90 | | 0.895125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.059978 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198016
|
||
|
||
|
||
Printed all double excitations greater than 0.028099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0873 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5741 % / 2.3386 %
|
||
|
||
||T1||/||T2|| : 4.9556
|
||
|
||
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 | | 0.897022 |
|
||
| 5 7 | 2 1 | 90 | | 0.358717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.090312 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.052948 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054715 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.101542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.196048
|
||
|
||
|
||
Printed all double excitations greater than 0.039561
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8731503469 23.7596295637
|
||
2 0.8746175936 23.7995553774
|
||
3 0.8978260977 24.4310908985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.475746987367813
|
||
@@ 4 2 -198.474279740666105
|
||
@@ 4 3 -198.451071236599489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7449 %
|
||
|
||
Double Excitation Contribution : 7.2551 %
|
||
|
||
||T1||/||T2|| : 3.5754
|
||
|
||
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 | | 0.678553 |
|
||
| 3 2 | 1 1 | 17 | | 0.678491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.132620 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.132634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.192608
|
||
|
||
Printed all double excitations greater than 0.053870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2523 %
|
||
|
||
Double Excitation Contribution : 6.7477 %
|
||
|
||
||T1||/||T2|| : 3.7175
|
||
|
||
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 | | 0.676779 |
|
||
| 3 2 | 1 1 | 17 | | -0.676828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.129763 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.129755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193134
|
||
|
||
Printed all double excitations greater than 0.051953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4311 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2918 %
|
||
|
||
Double Excitation Contribution : 6.7082 %
|
||
|
||
||T1||/||T2|| : 3.7292
|
||
|
||
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 | | 0.681711 |
|
||
| 7 6 | 1 1 | 55 | | 0.681731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.114156 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.114159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.193175
|
||
|
||
Printed all double excitations greater than 0.051800
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.8552616698 23.2728538970
|
||
2 0.8744844370 23.7959320011
|
||
3 0.8920804634 24.2747442366
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.493635664510236
|
||
@@ 4 2 -198.474412897298635
|
||
@@ 4 3 -198.456816870880459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7267 % / 1.2772 %
|
||
|
||
||T1||/||T2|| : 6.9930
|
||
|
||
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 | | 0.644769 |
|
||
| 3 2 | 1 1 | 17 | | 0.644743 |
|
||
| 6 7 | 1 1 | 70 | | 0.266486 |
|
||
| 7 6 | 1 1 | 55 | | 0.266466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.048843 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.048843 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.054209 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.054210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.197986
|
||
|
||
|
||
Printed all double excitations greater than 0.028312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1500 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0717 % / 1.7783 %
|
||
|
||
||T1||/||T2|| : 5.8385
|
||
|
||
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 | | 0.691039 |
|
||
| 3 2 | 1 1 | 17 | | -0.691041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.060187 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.060186 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.066308 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.066305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.197129
|
||
|
||
|
||
Printed all double excitations greater than 0.033764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2747 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3576 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4840 % / 2.1584 %
|
||
|
||
||T1||/||T2|| : 5.1434
|
||
|
||
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 | | -0.237810 |
|
||
| 3 2 | 1 1 | 17 | | -0.237820 |
|
||
| 6 7 | 1 1 | 70 | | 0.650468 |
|
||
| 7 6 | 1 1 | 55 | | 0.650529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | 0.043631 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | 0.043627 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.056361 |
|
||
| 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.060743 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.056367 |
|
||
| 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.060749 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.046658 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.046654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.196324
|
||
|
||
|
||
Printed all double excitations greater than 0.038170
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5184211247 14.1069564073
|
||
2 0.7740419653 21.0627533136
|
||
3 0.8303989930 22.5963060473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.830476209591325
|
||
@@ 5 2 -198.574855368966240
|
||
@@ 5 3 -198.518498341264888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5720 %
|
||
|
||
Double Excitation Contribution : 3.4280 %
|
||
|
||
||T1||/||T2|| : 5.3077
|
||
|
||
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 | | 0.245990 |
|
||
| 3 7 | 1 1 | 129 | | 0.245990 |
|
||
| 5 1 | 1 2 | 29 | | 0.898537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.077391 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | 85 | 0.043459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.196542
|
||
|
||
Printed all double excitations greater than 0.037030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8513 %
|
||
|
||
Double Excitation Contribution : 6.1487 %
|
||
|
||
||T1||/||T2|| : 3.9069
|
||
|
||
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 | | -0.683339 |
|
||
| 3 7 | 1 1 | 129 | | 0.683339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.111981 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.111981 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.072438 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.072438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.193754
|
||
|
||
Printed all double excitations greater than 0.049593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5685 %
|
||
|
||
Double Excitation Contribution : 7.4315 %
|
||
|
||
||T1||/||T2|| : 3.5293
|
||
|
||
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 | | 0.597113 |
|
||
| 3 7 | 1 1 | 129 | | 0.597113 |
|
||
| 5 1 | 1 2 | 29 | | -0.272612 |
|
||
| 5 1 | 2 2 | 30 | | 0.297829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.120439 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.120439 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | -0.067982 |
|
||
| 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | -0.056221 |
|
||
| 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | -0.056221 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.067982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
Printed all single excitations greater than 0.192425
|
||
|
||
Printed all double excitations greater than 0.054521
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108691
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no.114
|
||
Start vector guessed from diagonal
|
||
... selected element no.129
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2173946442 5.9156091884
|
||
2 0.7403474017 20.1458775968
|
||
3 0.7613742150 20.7180462921
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.131502690115326
|
||
@@ 5 2 -198.608549932599317
|
||
@@ 5 3 -198.587523119304819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5087 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1256 % / 0.3657 %
|
||
|
||
||T1||/||T2|| : 14.2314
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.978908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014130 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.199508
|
||
|
||
|
||
Printed all double excitations greater than 0.014019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8719 % / 1.1361 %
|
||
|
||
||T1||/||T2|| : 6.9859
|
||
|
||
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 | | 0.685036 |
|
||
| 3 7 | 1 1 | 129 | | 0.685036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.053412 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.053412 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.047605 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.047605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.197982
|
||
|
||
|
||
Printed all double excitations greater than 0.028340
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8797 % / 1.4197 %
|
||
|
||
||T1||/||T2|| : 6.5183
|
||
|
||
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 | | 0.694677 |
|
||
| 3 7 | 1 1 | 129 | | -0.694677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.055342 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | -0.055342 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.051120 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | 0.051120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197687
|
||
|
||
|
||
Printed all double excitations greater than 0.030328
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2518764661 6.8539072927
|
||
2 0.6690991318 18.2071135505
|
||
3 0.8431754820 22.9439719980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.097020868203515
|
||
@@ 6 2 -198.679798202488513
|
||
@@ 6 3 -198.505721852279493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4293 %
|
||
|
||
Double Excitation Contribution : 6.5707 %
|
||
|
||
||T1||/||T2|| : 3.7708
|
||
|
||
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 | | 0.956253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.188874 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | 0.055361 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.055916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193318
|
||
|
||
Printed all double excitations greater than 0.051267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6084 %
|
||
|
||
Double Excitation Contribution : 6.3916 %
|
||
|
||
||T1||/||T2|| : 3.8269
|
||
|
||
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 | | 0.959013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.051523 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.155675 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.060998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193503
|
||
|
||
Printed all double excitations greater than 0.050563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5532 %
|
||
|
||
Double Excitation Contribution : 7.4468 %
|
||
|
||
||T1||/||T2|| : 3.5254
|
||
|
||
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 | | -0.194810 |
|
||
| 5 2 | 2 1 | 32 | | 0.933662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | 3330 | 0.167913 |
|
||
| 5 2 1 1 | 14 10 1 2 | 14 25 | 3446 | 0.059393 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.064705 |
|
||
| 5 5 1 6 | 6 13 2 1 | 34 93 | 13190 | -0.055655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.192409
|
||
|
||
Printed all double excitations greater than 0.054578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2194910020 5.9726539866
|
||
2 0.6566501835 17.8683604353
|
||
3 0.8339833685 22.6938418652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.129406332291410
|
||
@@ 6 2 -198.692247150791644
|
||
@@ 6 3 -198.514913965800133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3063 % / 1.2960 %
|
||
|
||
||T1||/||T2|| : 7.8366
|
||
|
||
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 | | 0.978894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.077160 |
|
||
| 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | 0.025770 |
|
||
| 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | -0.027772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9287 % / 1.4727 %
|
||
|
||
||T1||/||T2|| : 6.3751
|
||
|
||
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 | | 0.976003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.076639 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.071230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.197584
|
||
|
||
|
||
Printed all double excitations greater than 0.030993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0933 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0981 % / 1.8086 %
|
||
|
||
||T1||/||T2|| : 5.7796
|
||
|
||
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 | | -0.308114 |
|
||
| 5 2 | 2 1 | 32 | | 0.924459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (+) 3330 | 0.080431 |
|
||
| 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | 0.080639 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.035241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.197072
|
||
|
||
|
||
Printed all double excitations greater than 0.034098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 52664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2518764661 6.8539072927
|
||
2 0.6690991318 18.2071135505
|
||
3 0.8431754820 22.9439719980
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.097020868203515
|
||
@@ 7 2 -198.679798202488485
|
||
@@ 7 3 -198.505721852279521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4293 %
|
||
|
||
Double Excitation Contribution : 6.5707 %
|
||
|
||
||T1||/||T2|| : 3.7708
|
||
|
||
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 | | 0.956253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.188874 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | 0.055361 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.055916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.193318
|
||
|
||
Printed all double excitations greater than 0.051267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6084 %
|
||
|
||
Double Excitation Contribution : 6.3916 %
|
||
|
||
||T1||/||T2|| : 3.8269
|
||
|
||
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 | | 0.959013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.051523 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.155675 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.060998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.193503
|
||
|
||
Printed all double excitations greater than 0.050563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5532 %
|
||
|
||
Double Excitation Contribution : 7.4468 %
|
||
|
||
||T1||/||T2|| : 3.5254
|
||
|
||
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 | | -0.194810 |
|
||
| 5 3 | 2 1 | 40 | | 0.933662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | 3338 | 0.167913 |
|
||
| 5 3 1 1 | 22 10 1 2 | 22 25 | 3454 | 0.059393 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.064705 |
|
||
| 6 5 2 7 | 10 17 1 1 | 66 105 | 14938 | -0.055655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.192409
|
||
|
||
Printed all double excitations greater than 0.054578
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 105212
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2194910020 5.9726539866
|
||
2 0.6566501835 17.8683604353
|
||
3 0.8339833685 22.6938418652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.129406332291438
|
||
@@ 7 2 -198.692247150791644
|
||
@@ 7 3 -198.514913965800162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3063 % / 1.2960 %
|
||
|
||
||T1||/||T2|| : 7.8366
|
||
|
||
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 | | 0.978894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.077160 |
|
||
| 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | 0.025770 |
|
||
| 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | -0.027772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5986 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9287 % / 1.4727 %
|
||
|
||
||T1||/||T2|| : 6.3751
|
||
|
||
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 | | 0.976003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.076639 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.071230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.197584
|
||
|
||
|
||
Printed all double excitations greater than 0.030993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0933 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0981 % / 1.8086 %
|
||
|
||
||T1||/||T2|| : 5.7796
|
||
|
||
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 | | -0.308114 |
|
||
| 5 3 | 2 1 | 40 | | 0.924459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (+) 3338 | 0.080431 |
|
||
| 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | 0.080639 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.035241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.197072
|
||
|
||
|
||
Printed all double excitations greater than 0.034098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7740423046 21.0627625447
|
||
2 0.7756095449 21.1054093241
|
||
3 0.9959227181 27.1004357257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.574855029728980
|
||
@@ 8 2 -198.573287789376820
|
||
@@ 8 3 -198.352974616207575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8514 %
|
||
|
||
Double Excitation Contribution : 6.1486 %
|
||
|
||
||T1||/||T2|| : 3.9069
|
||
|
||
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 | | 0.683344 |
|
||
| 3 6 | 1 1 | 55 | | 0.683335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.111980 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.111982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.193754
|
||
|
||
Printed all double excitations greater than 0.049593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0179 %
|
||
|
||
Double Excitation Contribution : 5.9821 %
|
||
|
||
||T1||/||T2|| : 3.9644
|
||
|
||
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 | | 0.683756 |
|
||
| 3 6 | 1 1 | 55 | | -0.683750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.112039 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.112040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.193926
|
||
|
||
Printed all double excitations greater than 0.048917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.1004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1925 %
|
||
|
||
Double Excitation Contribution : 7.8075 %
|
||
|
||
||T1||/||T2|| : 3.4363
|
||
|
||
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 | | 0.677766 |
|
||
| 7 2 | 1 1 | 17 | | 0.677492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.135788 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.135850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.192034
|
||
|
||
Printed all double excitations greater than 0.055884
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7613764230 20.7181063760
|
||
2 0.7757509359 21.1092567668
|
||
3 0.9876061203 26.8741295881
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.587520911261720
|
||
@@ 8 2 -198.573146398453531
|
||
@@ 8 3 -198.361291213989631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8797 % / 1.4197 %
|
||
|
||
||T1||/||T2|| : 6.5185
|
||
|
||
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 | | 0.694643 |
|
||
| 3 6 | 1 1 | 55 | | 0.694710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.055344 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.055338 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.051122 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.051116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.197687
|
||
|
||
|
||
Printed all double excitations greater than 0.030327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9540 % / 1.5562 %
|
||
|
||
||T1||/||T2|| : 6.2319
|
||
|
||
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 | | 0.696308 |
|
||
| 3 6 | 1 1 | 55 | | -0.696230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.057043 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.057049 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.052731 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.052736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.197474
|
||
|
||
|
||
Printed all double excitations greater than 0.031688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6403 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3325 % / 2.0272 %
|
||
|
||
||T1||/||T2|| : 5.3632
|
||
|
||
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 | | 0.693131 |
|
||
| 7 2 | 1 1 | 17 | | 0.693027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.063533 |
|
||
| 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.069800 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.063546 |
|
||
| 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.069814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
|
||
Printed all single excitations greater than 0.196612
|
||
|
||
|
||
Printed all double excitations greater than 0.036659
|
||
|
||
|
||
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 : -199.3488973343100383
|
||
Iter. 1: Coupled cluster CCSD energy : -199.3234336807156524
|
||
Iter. 2: Coupled cluster CCSD energy : -199.3334453128059067
|
||
Iter. 3: Coupled cluster CCSD energy : -199.3375246921176256
|
||
Iter. 4: Coupled cluster CCSD energy : -199.3378300141636998
|
||
Iter. 5: Coupled cluster CCSD energy : -199.3379122500281255
|
||
Iter. 6: Coupled cluster CCSD energy : -199.3379059135781404
|
||
Iter. 7: Coupled cluster CCSD energy : -199.3378964180976993
|
||
Iter. 8: Coupled cluster CCSD energy : -199.3378928064559545
|
||
Iter. 9: Coupled cluster CCSD energy : -199.3378907969140528
|
||
Iter. 10: Coupled cluster CCSD energy : -199.3378905211659173
|
||
Iter. 11: Coupled cluster CCSD energy : -199.3378902009100955
|
||
Iter. 12: Coupled cluster CCSD energy : -199.3378902281174305
|
||
Iter. 13: Coupled cluster CCSD energy : -199.3378902444622156
|
||
Iter. 14: Coupled cluster CCSD energy : -199.3378902377963016
|
||
|
||
CCSD energy converged to within 0.10D-07 is -199.337890237796
|
||
Final 2-norm of the CC vector function: 1.62167586D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7566755134
|
||
|
||
Total RSTAR energy: -199.3488973343
|
||
|
||
Total CCSD energy: -199.3378902378
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.4465586829 12.1514798936
|
||
2 0.4520393154 12.3006154885
|
||
3 0.8254555461 22.4617880118
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.891331554862887
|
||
@@ 1 2 -198.885850922427096
|
||
@@ 1 3 -198.512434691746165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2055 %
|
||
|
||
Double Excitation Contribution : 99.7945 %
|
||
|
||
||T1||/||T2|| : 0.0454
|
||
|
||
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 | | 0.017838 |
|
||
| 3 3 | 1 1 | 70 | | -0.017838 |
|
||
| 6 6 | 1 1 | 113 | | -0.024028 |
|
||
| 7 7 | 1 1 | 128 | | 0.024028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.580514 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.580514 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.349158 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.349158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.009067
|
||
|
||
Printed all double excitations greater than 0.199794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3877 %
|
||
|
||
Double Excitation Contribution : 99.6123 %
|
||
|
||
||T1||/||T2|| : 0.0624
|
||
|
||
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 | | -0.018540 |
|
||
| 3 3 | 1 1 | 70 | | -0.018540 |
|
||
| 5 5 | 1 1 | 85 | | -0.040789 |
|
||
| 6 6 | 1 1 | 113 | | 0.024483 |
|
||
| 7 7 | 1 1 | 128 | | 0.024483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.572569 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.572569 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.360267 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.360267 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.012453
|
||
|
||
Printed all double excitations greater than 0.199612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.4618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 47.5850 %
|
||
|
||
Double Excitation Contribution : 52.4150 %
|
||
|
||
||T1||/||T2|| : 0.9528
|
||
|
||
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 | | -0.644849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.613518 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.178698 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.151438 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.151438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
Printed all single excitations greater than 0.137964
|
||
|
||
Printed all double excitations greater than 0.144796
|
||
|
||
--------------------------
|
||
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 0.8201310688 22.3169016167
|
||
2 0.8461804675 23.0257418123
|
||
3 0.8613264273 23.4378843431
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.517759168956331
|
||
@@ 1 2 -198.491709770289020
|
||
@@ 1 3 -198.476563810511124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5463 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3844 % / 1.0694 %
|
||
|
||
||T1||/||T2|| : 8.2333
|
||
|
||
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 | | -0.513580 |
|
||
| 3 3 | 1 1 | 70 | | -0.513580 |
|
||
| 5 5 | 1 1 | 85 | | -0.319215 |
|
||
| 6 6 | 1 1 | 113 | | -0.392562 |
|
||
| 7 7 | 1 1 | 128 | | -0.392562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.043859 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.043859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198541
|
||
|
||
|
||
Printed all double excitations greater than 0.024114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3100 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2581 % / 1.4318 %
|
||
|
||
||T1||/||T2|| : 7.6271
|
||
|
||
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 | | 0.751678 |
|
||
| 5 5 | 1 1 | 85 | | -0.609496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.053768 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.046618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.026000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3261 % / 1.2436 %
|
||
|
||
||T1||/||T2|| : 7.9186
|
||
|
||
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 | | -0.581838 |
|
||
| 3 3 | 1 1 | 70 | | 0.581838 |
|
||
| 6 6 | 1 1 | 113 | | -0.386749 |
|
||
| 7 7 | 1 1 | 128 | | 0.386749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (+) 13409 | 0.026594 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (+) 20871 | -0.026594 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.045778 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | -0.045778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025058
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1406188850 3.8264345073
|
||
2 0.7636165917 20.7790644654
|
||
3 0.8071948230 21.9648884596
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.197271352782764
|
||
@@ 2 2 -198.574273646111664
|
||
@@ 2 3 -198.530695414845894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3567 %
|
||
|
||
Double Excitation Contribution : 7.6433 %
|
||
|
||
||T1||/||T2|| : 3.4761
|
||
|
||
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 | | 0.949163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.221799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.192205
|
||
|
||
Printed all double excitations greater than 0.055293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8884 %
|
||
|
||
Double Excitation Contribution : 5.1116 %
|
||
|
||
||T1||/||T2|| : 4.3085
|
||
|
||
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 | | -0.367057 |
|
||
| 5 6 | 2 1 | 82 | | 0.890589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.100013 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.050492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194821
|
||
|
||
Printed all double excitations greater than 0.045218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7420 %
|
||
|
||
Double Excitation Contribution : 9.2580 %
|
||
|
||
||T1||/||T2|| : 3.1307
|
||
|
||
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 | | 0.875654 |
|
||
| 5 6 | 2 1 | 82 | | 0.340335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.077184 |
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.065473 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.082625 |
|
||
| 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.200491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.190517
|
||
|
||
Printed all double excitations greater than 0.060854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0988635374 2.6902137004
|
||
2 0.7379401642 20.0803733326
|
||
3 0.7874093168 21.4264974488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.239026700400899
|
||
@@ 2 2 -198.599950073574206
|
||
@@ 2 3 -198.550480921038201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1959 % / 1.5025 %
|
||
|
||
||T1||/||T2|| : 7.6077
|
||
|
||
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 | | 0.976372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.088222 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.029377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3740 % / 1.3922 %
|
||
|
||
||T1||/||T2|| : 7.4577
|
||
|
||
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 | | -0.564658 |
|
||
| 5 6 | 2 1 | 82 | | 0.794213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.037019 |
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.035156 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035285 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.048224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.3775 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9905 % / 34.6319 %
|
||
|
||
||T1||/||T2|| : 1.3155
|
||
|
||
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 | | 0.599335 |
|
||
| 1 2 | 2 1 | 32 | | -0.299055 |
|
||
| 5 6 | 2 1 | 82 | | 0.386119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.551652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.159220
|
||
|
||
|
||
Printed all double excitations greater than 0.121033
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1406188850 3.8264345073
|
||
2 0.7636165917 20.7790644654
|
||
3 0.8071948230 21.9648884596
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.197271352782735
|
||
@@ 3 2 -198.574273646111635
|
||
@@ 3 3 -198.530695414845894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3567 %
|
||
|
||
Double Excitation Contribution : 7.6433 %
|
||
|
||
||T1||/||T2|| : 3.4761
|
||
|
||
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 | | 0.949163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.221799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.192205
|
||
|
||
Printed all double excitations greater than 0.055293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8884 %
|
||
|
||
Double Excitation Contribution : 5.1116 %
|
||
|
||
||T1||/||T2|| : 4.3085
|
||
|
||
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 | | -0.367057 |
|
||
| 5 7 | 2 1 | 90 | | 0.890589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.100013 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.050492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.194821
|
||
|
||
Printed all double excitations greater than 0.045218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7420 %
|
||
|
||
Double Excitation Contribution : 9.2580 %
|
||
|
||
||T1||/||T2|| : 3.1307
|
||
|
||
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 | | 0.875654 |
|
||
| 5 7 | 2 1 | 90 | | 0.340335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.077184 |
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.065473 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.082625 |
|
||
| 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.200491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.190517
|
||
|
||
Printed all double excitations greater than 0.060854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.0988635374 2.6902137004
|
||
2 0.7379401642 20.0803733326
|
||
3 0.7874093168 21.4264974488
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.239026700400871
|
||
@@ 3 2 -198.599950073574178
|
||
@@ 3 3 -198.550480921038201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1959 % / 1.5025 %
|
||
|
||
||T1||/||T2|| : 7.6077
|
||
|
||
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 | | 0.976372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.088222 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.029377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3740 % / 1.3922 %
|
||
|
||
||T1||/||T2|| : 7.4577
|
||
|
||
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 | | -0.564658 |
|
||
| 5 7 | 2 1 | 90 | | 0.794213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.037019 |
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.035156 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035285 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.048224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198226
|
||
|
||
|
||
Printed all double excitations greater than 0.026580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 63.3775 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9905 % / 34.6319 %
|
||
|
||
||T1||/||T2|| : 1.3155
|
||
|
||
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 | | 0.599335 |
|
||
| 1 3 | 2 1 | 40 | | -0.299055 |
|
||
| 5 7 | 2 1 | 90 | | 0.386119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.551652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
|
||
Printed all single excitations greater than 0.159220
|
||
|
||
|
||
Printed all double excitations greater than 0.121033
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4465591553 12.1514927478
|
||
2 0.8845843944 24.0707658229
|
||
3 0.8864300976 24.1209899623
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.891331082480065
|
||
@@ 4 2 -198.453305843370231
|
||
@@ 4 3 -198.451460140150118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1071 %
|
||
|
||
Double Excitation Contribution : 99.8929 %
|
||
|
||
||T1||/||T2|| : 0.0327
|
||
|
||
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 | | 0.012877 |
|
||
| 3 2 | 1 1 | 17 | | 0.012877 |
|
||
| 6 7 | 1 1 | 70 | | -0.017344 |
|
||
| 7 6 | 1 1 | 55 | | -0.017344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.838177 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.504137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.006545
|
||
|
||
Printed all double excitations greater than 0.199893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0283 %
|
||
|
||
Double Excitation Contribution : 6.9717 %
|
||
|
||
||T1||/||T2|| : 3.6529
|
||
|
||
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 | | 0.588819 |
|
||
| 3 2 | 1 1 | 17 | | 0.588819 |
|
||
| 6 7 | 1 1 | 70 | | 0.341040 |
|
||
| 7 6 | 1 1 | 55 | | 0.341040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.062083 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.097251 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.094553 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.094553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.192902
|
||
|
||
Printed all double excitations greater than 0.052808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8562 %
|
||
|
||
Double Excitation Contribution : 5.1438 %
|
||
|
||
||T1||/||T2|| : 4.2943
|
||
|
||
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 | | 0.589432 |
|
||
| 3 2 | 1 1 | 17 | | -0.589431 |
|
||
| 6 7 | 1 1 | 70 | | 0.352462 |
|
||
| 7 6 | 1 1 | 55 | | -0.352462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.094889 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.094889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.194788
|
||
|
||
Printed all double excitations greater than 0.045360
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4370349885 11.8923269843
|
||
2 0.8613243420 23.4378275999
|
||
3 0.8684565835 23.6319057625
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -198.900855249330533
|
||
@@ 4 2 -198.476565895784603
|
||
@@ 4 3 -198.469433654325826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1089 % / 99.4888 %
|
||
|
||
||T1||/||T2|| : 0.0636
|
||
|
||
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 | | -0.022548 |
|
||
| 3 2 | 1 1 | 17 | | 0.022548 |
|
||
| 6 7 | 1 1 | 70 | | 0.034995 |
|
||
| 7 6 | 1 1 | 55 | | -0.034995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.859019 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.462532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.012686
|
||
|
||
|
||
Printed all double excitations greater than 0.199597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3266 % / 1.2433 %
|
||
|
||
||T1||/||T2|| : 7.9182
|
||
|
||
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 | | 0.581838 |
|
||
| 3 2 | 1 1 | 17 | | 0.581838 |
|
||
| 6 7 | 1 1 | 70 | | 0.386748 |
|
||
| 7 6 | 1 1 | 55 | | 0.386748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.026634 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.026634 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.045746 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.045746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.4058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2361 % / 28.3581 %
|
||
|
||
||T1||/||T2|| : 1.5803
|
||
|
||
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 | | 0.512252 |
|
||
| 3 2 | 1 1 | 17 | | -0.512253 |
|
||
| 6 7 | 1 1 | 70 | | 0.303079 |
|
||
| 7 6 | 1 1 | 55 | | -0.303080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.229571 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.440998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.169004
|
||
|
||
|
||
Printed all double excitations greater than 0.106947
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5159037624 14.0384554946
|
||
2 0.7931795174 21.5835125965
|
||
3 0.8620680270 23.4580642992
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.821986475375041
|
||
@@ 5 2 -198.544710720358069
|
||
@@ 5 3 -198.475822210747168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8174 %
|
||
|
||
Double Excitation Contribution : 5.1826 %
|
||
|
||
||T1||/||T2|| : 4.2773
|
||
|
||
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 | | 0.236466 |
|
||
| 3 7 | 1 1 | 129 | | 0.236466 |
|
||
| 5 1 | 1 2 | 29 | | 0.891783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.109920 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.069485 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.069485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
Printed all single excitations greater than 0.194749
|
||
|
||
Printed all double excitations greater than 0.045530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5333 %
|
||
|
||
Double Excitation Contribution : 5.4667 %
|
||
|
||
||T1||/||T2|| : 4.1584
|
||
|
||
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 | | -0.681715 |
|
||
| 3 7 | 1 1 | 129 | | 0.681715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | -0.097949 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.097949 |
|
||
| 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061694 |
|
||
| 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.194456
|
||
|
||
Printed all double excitations greater than 0.046762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5144 %
|
||
|
||
Double Excitation Contribution : 7.4856 %
|
||
|
||
||T1||/||T2|| : 3.5155
|
||
|
||
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 | | 0.576060 |
|
||
| 3 7 | 1 1 | 129 | | 0.576060 |
|
||
| 5 1 | 1 2 | 29 | | -0.250131 |
|
||
| 5 1 | 2 2 | 30 | | 0.399691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.100338 |
|
||
| 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.100338 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | -0.074215 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | 0.073314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.192369
|
||
|
||
Printed all double excitations greater than 0.054720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2007951994 5.4639153185
|
||
2 0.4751150369 12.9285378133
|
||
3 0.4769256740 12.9778077536
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.137095038391635
|
||
@@ 5 2 -198.862775200886318
|
||
@@ 5 3 -198.860964563842231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1145 % / 0.4293 %
|
||
|
||
||T1||/||T2|| : 13.5243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.978083 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003250 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008319 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.009608 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006063 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010229 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005577 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004406 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008006 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.006340 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.009709 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004028 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.009763 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004127 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.004792 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003064 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.004792 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003064 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008218 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009341 |
|
||
| 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | 0.002987 |
|
||
| 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | 0.002987 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010819 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003865 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006054 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004418 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003545 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008006 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.010867 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.004574 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004137 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003545 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006041 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004063 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003232 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003344 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.003970 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005008 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003186 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003232 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003344 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.003970 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005008 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003186 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003195 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005210 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003128 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003720 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003277 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003247 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.002986 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003195 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005210 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003128 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003570 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003333 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003724 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003418 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003274 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004284 |
|
||
| 2 2 6 2 | 5 4 1 1 | 118 58 | (-) 8269 | -0.002951 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003333 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003724 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003418 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003274 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004284 |
|
||
| 1 3 5 3 | 17 4 1 1 | 103 73 | (-) 10399 | -0.002951 |
|
||
| 7 5 3 5 | 15 6 1 1 | 86 90 | (-) 12813 | -0.002964 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003980 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004342 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.002992 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004294 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004305 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005786 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003430 |
|
||
| 6 6 2 6 | 1 3 1 1 | 57 115 | (-) 16359 | -0.003079 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003467 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004520 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003989 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.005601 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.008585 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.002992 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004294 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004305 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005786 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003430 |
|
||
| 5 7 1 7 | 14 3 2 1 | 42 130 | (-) 18489 | -0.003079 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003467 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004520 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.005601 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.008585 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003989 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006876 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004094 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004354 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003688 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.008629 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003671 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.003688 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005025 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.003305 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.003841 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005245 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003217 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006876 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004094 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004354 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003688 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.008629 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003671 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.003688 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005025 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.003305 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.003841 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005245 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.002950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1031 % / 99.2276 %
|
||
|
||
||T1||/||T2|| : 0.0821
|
||
|
||
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 | | -0.050811 |
|
||
| 3 7 | 1 1 | 129 | | 0.050811 |
|
||
| 6 2 | 1 1 | 57 | | 0.022131 |
|
||
| 7 3 | 1 1 | 72 | | -0.022131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690625 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.016363
|
||
|
||
|
||
Printed all double excitations greater than 0.199330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0992 % / 99.0362 %
|
||
|
||
||T1||/||T2|| : 0.0934
|
||
|
||
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 | | -0.053121 |
|
||
| 3 7 | 1 1 | 129 | | -0.053121 |
|
||
| 5 1 | 1 1 | 1 | | -0.021388 |
|
||
| 5 1 | 1 2 | 29 | | -0.032236 |
|
||
| 6 2 | 1 1 | 57 | | 0.021298 |
|
||
| 7 3 | 1 1 | 72 | | 0.021298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689868 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.018596
|
||
|
||
|
||
Printed all double excitations greater than 0.199134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2340125239 6.3678046966
|
||
2 0.6912965275 18.8111354133
|
||
3 0.7558803130 20.5685496132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.103877713938743
|
||
@@ 6 2 -198.646593710279234
|
||
@@ 6 3 -198.582009924817640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9387 %
|
||
|
||
Double Excitation Contribution : 13.0613 %
|
||
|
||
||T1||/||T2|| : 2.5800
|
||
|
||
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 | | 0.921307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.312273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.186482
|
||
|
||
Printed all double excitations greater than 0.072281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4846 %
|
||
|
||
Double Excitation Contribution : 5.5154 %
|
||
|
||
||T1||/||T2|| : 4.1390
|
||
|
||
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 | | 0.955974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.132673 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.047122 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.049153 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.047391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194406
|
||
|
||
Printed all double excitations greater than 0.046970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2247 %
|
||
|
||
Double Excitation Contribution : 85.7753 %
|
||
|
||
||T1||/||T2|| : 0.4072
|
||
|
||
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 | | -0.188929 |
|
||
| 5 2 | 1 1 | 31 | | 0.297009 |
|
||
| 5 2 | 2 1 | 32 | | 0.101295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.874419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.075431
|
||
|
||
Printed all double excitations greater than 0.185230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2111468679 5.7455985462
|
||
2 0.6733380819 18.3224612502
|
||
3 0.6855450397 18.6546294672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.126743369930210
|
||
@@ 6 2 -198.664552155879250
|
||
@@ 6 3 -198.652345198143678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1634 % / 2.3554 %
|
||
|
||
||T1||/||T2|| : 6.2211
|
||
|
||
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 | | 0.973035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.125718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197465
|
||
|
||
|
||
Printed all double excitations greater than 0.031741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6254 % / 7.2786 %
|
||
|
||
||T1||/||T2|| : 3.4135
|
||
|
||
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 | | 0.918703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.237079 |
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.061886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.191933
|
||
|
||
|
||
Printed all double excitations greater than 0.056228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2247 % / 58.5198 %
|
||
|
||
||T1||/||T2|| : 0.8039
|
||
|
||
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 | | -0.428094 |
|
||
| 1 6 | 2 1 | 83 | | -0.209311 |
|
||
| 5 2 | 1 1 | 31 | | 0.349667 |
|
||
| 5 2 | 2 1 | 32 | | 0.157569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.720092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.125308
|
||
|
||
|
||
Printed all double excitations greater than 0.155878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2340125239 6.3678046966
|
||
2 0.6912965275 18.8111354133
|
||
3 0.7558803130 20.5685496132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.103877713938772
|
||
@@ 7 2 -198.646593710279205
|
||
@@ 7 3 -198.582009924817612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9387 %
|
||
|
||
Double Excitation Contribution : 13.0613 %
|
||
|
||
||T1||/||T2|| : 2.5800
|
||
|
||
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 | | 0.921307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.312273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
Printed all single excitations greater than 0.186482
|
||
|
||
Printed all double excitations greater than 0.072281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4846 %
|
||
|
||
Double Excitation Contribution : 5.5154 %
|
||
|
||
||T1||/||T2|| : 4.1390
|
||
|
||
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 | | 0.955974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.132673 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.047122 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.049153 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.047391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.194406
|
||
|
||
Printed all double excitations greater than 0.046970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.2247 %
|
||
|
||
Double Excitation Contribution : 85.7753 %
|
||
|
||
||T1||/||T2|| : 0.4072
|
||
|
||
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 | | -0.188929 |
|
||
| 5 3 | 1 1 | 39 | | 0.297009 |
|
||
| 5 3 | 2 1 | 40 | | 0.101295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.874419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.075431
|
||
|
||
Printed all double excitations greater than 0.185230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.2111468679 5.7455985462
|
||
2 0.6733380819 18.3224612502
|
||
3 0.6855450397 18.6546294672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.126743369930239
|
||
@@ 7 2 -198.664552155879250
|
||
@@ 7 3 -198.652345198143649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4812 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1634 % / 2.3554 %
|
||
|
||
||T1||/||T2|| : 6.2211
|
||
|
||
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 | | 0.973035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.125718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197465
|
||
|
||
|
||
Printed all double excitations greater than 0.031741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6254 % / 7.2786 %
|
||
|
||
||T1||/||T2|| : 3.4135
|
||
|
||
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 | | 0.918703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.237079 |
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.061886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9508
|
||
|
||
|
||
Printed all single excitations greater than 0.191933
|
||
|
||
|
||
Printed all double excitations greater than 0.056228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.2555 %
|
||
|
||
Double Excitation Contribution (+/-): 2.2247 % / 58.5198 %
|
||
|
||
||T1||/||T2|| : 0.8039
|
||
|
||
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 | | -0.428094 |
|
||
| 1 7 | 2 1 | 91 | | -0.209311 |
|
||
| 5 3 | 1 1 | 39 | | 0.349667 |
|
||
| 5 3 | 2 1 | 40 | | 0.157569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.720092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.125308
|
||
|
||
|
||
Printed all double excitations greater than 0.155878
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4727367987 12.8638226595
|
||
2 0.7931789160 21.5834962294
|
||
3 0.7955755675 21.6487124345
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.865153439098947
|
||
@@ 8 2 -198.544711321839060
|
||
@@ 8 3 -198.542314670325396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1619 %
|
||
|
||
Double Excitation Contribution : 99.8381 %
|
||
|
||
||T1||/||T2|| : 0.0403
|
||
|
||
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 | | -0.024719 |
|
||
| 3 6 | 1 1 | 55 | | 0.024719 |
|
||
| 6 3 | 1 1 | 32 | | 0.011408 |
|
||
| 7 2 | 1 1 | 17 | | -0.011408 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692672 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.008047
|
||
|
||
Printed all double excitations greater than 0.199838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5333 %
|
||
|
||
Double Excitation Contribution : 5.4667 %
|
||
|
||
||T1||/||T2|| : 4.1584
|
||
|
||
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 | | 0.681714 |
|
||
| 3 6 | 1 1 | 55 | | 0.681713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.097950 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.097950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.194456
|
||
|
||
Printed all double excitations greater than 0.046762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8978 %
|
||
|
||
Double Excitation Contribution : 5.1022 %
|
||
|
||
||T1||/||T2|| : 4.3127
|
||
|
||
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 | | 0.682687 |
|
||
| 3 6 | 1 1 | 55 | | -0.682687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.098549 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.098549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194831
|
||
|
||
Printed all double excitations greater than 0.045176
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4751152451 12.9285434773
|
||
2 0.7781707815 21.1751041159
|
||
3 0.7935012421 21.5922671702
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.862774992736064
|
||
@@ 8 2 -198.559719456312024
|
||
@@ 8 3 -198.544388995684471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6692 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1029 % / 99.2279 %
|
||
|
||
||T1||/||T2|| : 0.0821
|
||
|
||
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 | | -0.050803 |
|
||
| 3 6 | 1 1 | 55 | | -0.050803 |
|
||
| 6 3 | 1 1 | 32 | | 0.022126 |
|
||
| 7 2 | 1 1 | 17 | | 0.022126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690627 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.690627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.016360
|
||
|
||
|
||
Printed all double excitations greater than 0.199330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4515 % / 1.2423 %
|
||
|
||
||T1||/||T2|| : 7.6184
|
||
|
||
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 | | 0.690173 |
|
||
| 3 6 | 1 1 | 55 | | 0.690172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.049548 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.049548 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.035274 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.035274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.026029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4730 % / 1.7935 %
|
||
|
||
||T1||/||T2|| : 6.5667
|
||
|
||
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 | | 0.692323 |
|
||
| 3 6 | 1 1 | 55 | | -0.692323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | -0.049457 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.049457 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | 0.034803 |
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.046048 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.034803 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.046048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197721
|
||
|
||
|
||
Printed all double excitations greater than 0.030110
|
||
|
||
|
||
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 : -199.3378902377963016
|
||
Iter. 1: Coupled cluster CC3 energy : -199.3618329318068447
|
||
Iter. 2: Coupled cluster CC3 energy : -199.3599381476540486
|
||
Iter. 3: Coupled cluster CC3 energy : -199.3615892471063944
|
||
Iter. 4: Coupled cluster CC3 energy : -199.3617667211053686
|
||
Iter. 5: Coupled cluster CC3 energy : -199.3617449469870166
|
||
Iter. 6: Coupled cluster CC3 energy : -199.3617464422010812
|
||
Iter. 7: Coupled cluster CC3 energy : -199.3617494518282740
|
||
Iter. 8: Coupled cluster CC3 energy : -199.3617443645306651
|
||
Iter. 9: Coupled cluster CC3 energy : -199.3617455307409614
|
||
Iter. 10: Coupled cluster CC3 energy : -199.3617450115866347
|
||
Iter. 11: Coupled cluster CC3 energy : -199.3617453460885542
|
||
Iter. 12: Coupled cluster CC3 energy : -199.3617453504270713
|
||
|
||
CC3 energy converged to within 0.10D-07 is -199.361745350427
|
||
Final 2-norm of the CC vector function: 1.08237610D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.7566755134
|
||
|
||
Total RSTAR energy: -199.3378902378
|
||
|
||
Total CC3 energy: -199.3617453504
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.825456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2830574907 7.7023861331
|
||
2 0.2936018702 7.9893132946
|
||
3 0.6911183610 18.8062872555
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -199.078687859720873
|
||
@@ 1 2 -199.068143480234909
|
||
@@ 1 3 -198.670626989436840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0973 %
|
||
|
||
Double Excitation Contribution : 99.9027 %
|
||
|
||
||T1||/||T2|| : 0.0312
|
||
|
||
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 | | 0.010665 |
|
||
| 3 3 | 1 1 | 70 | | -0.010665 |
|
||
| 6 6 | 1 1 | 113 | | -0.016152 |
|
||
| 7 7 | 1 1 | 128 | | 0.016152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.603434 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.603434 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.308557 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.308557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.006239
|
||
|
||
Printed all double excitations greater than 0.199903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2125 %
|
||
|
||
Double Excitation Contribution : 99.7875 %
|
||
|
||
||T1||/||T2|| : 0.0461
|
||
|
||
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 | | -0.011978 |
|
||
| 3 3 | 1 1 | 70 | | -0.011978 |
|
||
| 5 5 | 1 1 | 85 | | -0.032075 |
|
||
| 6 6 | 1 1 | 113 | | 0.016433 |
|
||
| 7 7 | 1 1 | 128 | | 0.016433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.586460 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.586460 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.337274 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.337274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.009219
|
||
|
||
Printed all double excitations greater than 0.199787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.1019 %
|
||
|
||
Double Excitation Contribution : 81.8981 %
|
||
|
||
||T1||/||T2|| : 0.4701
|
||
|
||
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 | | -0.399256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.626979 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.361206 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.361206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9019
|
||
|
||
Printed all single excitations greater than 0.085093
|
||
|
||
Printed all double excitations greater than 0.180995
|
||
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= 0.691118
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287276 7.817165
|
||
2 0.297524 8.096028
|
||
3 0.696611 18.955745
|
||
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= 0.696611
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287108 7.812601
|
||
2 0.297369 8.091835
|
||
3 0.696398 18.949945
|
||
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= 0.696398
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287114 7.812772
|
||
2 0.297375 8.091994
|
||
3 0.696404 18.950126
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.665340995057051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0997 %
|
||
|
||
Double Excitation Contribution : 99.9003 %
|
||
|
||
||T1||/||T2|| : 0.0316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.010868 |
|
||
| 3 3 | 1 1 | 70 | | -0.010868 |
|
||
| 6 6 | 1 1 | 113 | | -0.016380 |
|
||
| 7 7 | 1 1 | 128 | | 0.016380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.601829 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.601829 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.311166 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.311166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.006317
|
||
|
||
Printed all double excitations greater than 0.199900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2146 %
|
||
|
||
Double Excitation Contribution : 99.7854 %
|
||
|
||
||T1||/||T2|| : 0.0464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | -0.012158 |
|
||
| 3 3 | 1 1 | 70 | | -0.012158 |
|
||
| 5 5 | 1 1 | 85 | | -0.032047 |
|
||
| 6 6 | 1 1 | 113 | | 0.016644 |
|
||
| 7 7 | 1 1 | 128 | | 0.016644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.585364 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.585364 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.338813 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.338813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.009265
|
||
|
||
Printed all double excitations greater than 0.199785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.8378 %
|
||
|
||
Double Excitation Contribution : 81.1622 %
|
||
|
||
||T1||/||T2|| : 0.4818
|
||
|
||
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 | | -0.407184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.636093 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.350012 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.350012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9030
|
||
|
||
Printed all single excitations greater than 0.086805
|
||
|
||
Printed all double excitations greater than 0.180180
|
||
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= 0.297375
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298182 8.113944
|
||
2 0.307761 8.374596
|
||
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= 0.307761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297916 8.106707
|
||
2 0.307512 8.367836
|
||
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= 0.307512
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.297922 8.106874
|
||
2 0.307518 8.367995
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -199.054227200861192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1061 %
|
||
|
||
Double Excitation Contribution : 99.8939 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011380 |
|
||
| 3 3 | 1 1 | 70 | | -0.011380 |
|
||
| 6 6 | 1 1 | 113 | | -0.016961 |
|
||
| 7 7 | 1 1 | 128 | | 0.016961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.598097 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.598097 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.317144 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.317144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.006515
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2209 %
|
||
|
||
Double Excitation Contribution : 99.7791 %
|
||
|
||
||T1||/||T2|| : 0.0471
|
||
|
||
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 | | -0.012623 |
|
||
| 3 3 | 1 1 | 70 | | -0.012623 |
|
||
| 5 5 | 1 1 | 85 | | -0.032076 |
|
||
| 6 6 | 1 1 | 113 | | 0.017188 |
|
||
| 7 7 | 1 1 | 128 | | 0.017188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.582745 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.582745 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.342455 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.342455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.009401
|
||
|
||
Printed all double excitations greater than 0.199779
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.297922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298166 8.113520
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.298166
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298160 8.113357
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -199.063584974513134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1062 %
|
||
|
||
Double Excitation Contribution : 99.8938 %
|
||
|
||
||T1||/||T2|| : 0.0326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 55 | | 0.011385 |
|
||
| 3 3 | 1 1 | 70 | | -0.011385 |
|
||
| 6 6 | 1 1 | 113 | | -0.016971 |
|
||
| 7 7 | 1 1 | 128 | | 0.016971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.598055 |
|
||
| 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | 0.598055 |
|
||
| 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.317202 |
|
||
| 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | -0.317202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.006518
|
||
|
||
Printed all double excitations greater than 0.199894
|
||
|
||
--------------------------
|
||
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= 0.861326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8189119074 22.2837265470
|
||
2 0.8402778814 22.8651242740
|
||
3 0.8575900223 23.3362115906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -198.542833443003389
|
||
@@ 1 2 -198.521467469022667
|
||
@@ 1 3 -198.504155328156884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2837 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4426 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6302 % / 1.9273 %
|
||
|
||
||T1||/||T2|| : 6.1727
|
||
|
||
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 | | -0.508809 |
|
||
| 3 3 | 1 1 | 70 | | -0.508809 |
|
||
| 5 5 | 1 1 | 85 | | -0.375915 |
|
||
| 6 6 | 1 1 | 113 | | -0.369994 |
|
||
| 7 7 | 1 1 | 128 | | -0.369994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.037062 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.037062 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060566 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.197426
|
||
|
||
|
||
Printed all double excitations greater than 0.031984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0678 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0784 % / 3.8538 %
|
||
|
||
||T1||/||T2|| : 4.3903
|
||
|
||
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 | | 0.706745 |
|
||
| 5 5 | 1 1 | 85 | | -0.614901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.057800 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.074170 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.057800 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.074170 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064356 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052319 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.055596 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.055596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.195005
|
||
|
||
|
||
Printed all double excitations greater than 0.044417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 13.4514 %
|
||
|
||
Double Excitation Contribution (+/-): 25.2336 % / 61.3150 %
|
||
|
||
||T1||/||T2|| : 0.3942
|
||
|
||
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 | | 0.203372 |
|
||
| 3 3 | 1 1 | 70 | | -0.203372 |
|
||
| 6 6 | 1 1 | 113 | | 0.159134 |
|
||
| 7 7 | 1 1 | 128 | | -0.159134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.342244 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.346169 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.342244 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.346169 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.377203 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.377203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
|
||
Printed all single excitations greater than 0.073352
|
||
|
||
|
||
Printed all double excitations greater than 0.186063
|
||
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= 0.857590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.818902 22.283469
|
||
2 0.840284 22.865291
|
||
3 0.857703 23.339298
|
||
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= 0.857703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.818903 22.283477
|
||
2 0.840284 22.865286
|
||
3 0.857700 23.339217
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -198.504044892316898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6301 % / 1.9271 %
|
||
|
||
||T1||/||T2|| : 6.1730
|
||
|
||
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 | | -0.508821 |
|
||
| 3 3 | 1 1 | 70 | | -0.508821 |
|
||
| 5 5 | 1 1 | 85 | | -0.375834 |
|
||
| 6 6 | 1 1 | 113 | | -0.370004 |
|
||
| 7 7 | 1 1 | 128 | | -0.370004 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.037063 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.037063 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060564 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.197426
|
||
|
||
|
||
Printed all double excitations greater than 0.031982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0676 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0784 % / 3.8540 %
|
||
|
||
||T1||/||T2|| : 4.3902
|
||
|
||
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 | | 0.706731 |
|
||
| 5 5 | 1 1 | 85 | | -0.614946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.057803 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.074170 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.057803 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.074170 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064360 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052319 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.055598 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.055598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.195005
|
||
|
||
|
||
Printed all double excitations greater than 0.044418
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.2859 %
|
||
|
||
Double Excitation Contribution (+/-): 24.6145 % / 60.0996 %
|
||
|
||
||T1||/||T2|| : 0.4248
|
||
|
||
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 | | 0.218270 |
|
||
| 3 3 | 1 1 | 70 | | -0.218270 |
|
||
| 6 6 | 1 1 | 113 | | 0.167754 |
|
||
| 7 7 | 1 1 | 128 | | -0.167754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.337958 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.342850 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | 0.337958 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | -0.342850 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.373329 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | -0.373329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.078194
|
||
|
||
|
||
Printed all double excitations greater than 0.184080
|
||
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= 0.840284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.818923 22.284024
|
||
2 0.840399 22.868408
|
||
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= 0.840399
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.818923 22.284032
|
||
2 0.840398 22.868403
|
||
|
||
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 -198.521346985955716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6248 % / 1.9160 %
|
||
|
||
||T1||/||T2|| : 6.1934
|
||
|
||
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 | | -0.509054 |
|
||
| 3 3 | 1 1 | 70 | | -0.509054 |
|
||
| 5 5 | 1 1 | 85 | | -0.374814 |
|
||
| 6 6 | 1 1 | 113 | | -0.370267 |
|
||
| 7 7 | 1 1 | 128 | | -0.370267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.036967 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.036967 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060429 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.197443
|
||
|
||
|
||
Printed all double excitations greater than 0.031879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2118 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0357 % / 3.7525 %
|
||
|
||
||T1||/||T2|| : 4.4592
|
||
|
||
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 | | 0.708034 |
|
||
| 5 5 | 1 1 | 85 | | -0.615298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (+) 13424 | -0.056118 |
|
||
| 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.072529 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (+) 20894 | -0.056118 |
|
||
| 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.072529 |
|
||
| 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.064367 |
|
||
| 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | -0.052416 |
|
||
| 1 5 6 2 | 1 1 1 1 | 82 31 | (-) 40943 | 0.053876 |
|
||
| 1 5 7 3 | 1 1 1 1 | 90 39 | (-) 48421 | 0.053876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
|
||
Printed all single excitations greater than 0.195153
|
||
|
||
|
||
Printed all double excitations greater than 0.043764
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.818923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.818928 22.284160
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -198.542817518726281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6204 % / 1.9064 %
|
||
|
||
||T1||/||T2|| : 6.2109
|
||
|
||
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 | | -0.509246 |
|
||
| 3 3 | 1 1 | 70 | | -0.509246 |
|
||
| 5 5 | 1 1 | 85 | | -0.374076 |
|
||
| 6 6 | 1 1 | 113 | | -0.370530 |
|
||
| 7 7 | 1 1 | 128 | | -0.370530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 6 1 | 1 1 1 2 | 81 16 | (-) 13409 | -0.036849 |
|
||
| 5 3 7 1 | 1 1 1 2 | 89 16 | (-) 20871 | -0.036849 |
|
||
| 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.060295 |
|
||
| 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.060295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197457
|
||
|
||
|
||
Printed all double excitations greater than 0.031792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.807195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1348129870 3.6684479862
|
||
2 0.6955621888 18.9272099623
|
||
3 0.7610521506 20.7092824725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.226932363410583
|
||
@@ 2 2 -198.666183161594091
|
||
@@ 2 3 -198.600693199873319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8647 %
|
||
|
||
Double Excitation Contribution : 11.1353 %
|
||
|
||
||T1||/||T2|| : 2.8250
|
||
|
||
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 | | 0.930867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.281837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.188536
|
||
|
||
Printed all double excitations greater than 0.066739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3820 %
|
||
|
||
Double Excitation Contribution : 92.6180 %
|
||
|
||
||T1||/||T2|| : 0.2823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.083461 |
|
||
| 5 6 | 1 1 | 81 | | 0.242038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.911261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.054340
|
||
|
||
Printed all double excitations greater than 0.192477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4714 %
|
||
|
||
Double Excitation Contribution : 7.5286 %
|
||
|
||
||T1||/||T2|| : 3.5047
|
||
|
||
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 | | -0.334083 |
|
||
| 5 6 | 2 1 | 82 | | 0.887879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.065304 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135655 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.192324
|
||
|
||
Printed all double excitations greater than 0.054877
|
||
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= 0.761052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134963 3.672539
|
||
2 0.697059 18.967938
|
||
3 0.761063 20.709589
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.600681931822521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9055 %
|
||
|
||
Double Excitation Contribution : 11.0945 %
|
||
|
||
||T1||/||T2|| : 2.8308
|
||
|
||
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 | | 0.931091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.281206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.188579
|
||
|
||
Printed all double excitations greater than 0.066617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3885 %
|
||
|
||
Double Excitation Contribution : 92.6115 %
|
||
|
||
||T1||/||T2|| : 0.2825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.083940 |
|
||
| 5 6 | 1 1 | 81 | | 0.241602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.911092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.054363
|
||
|
||
Printed all double excitations greater than 0.192470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5184 %
|
||
|
||
Double Excitation Contribution : 7.4816 %
|
||
|
||
||T1||/||T2|| : 3.5166
|
||
|
||
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 | | -0.334145 |
|
||
| 5 6 | 2 1 | 82 | | 0.888153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | 0.064872 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.135160 |
|
||
| 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | 0.059614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.192373
|
||
|
||
Printed all double excitations greater than 0.054705
|
||
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= 0.697059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135168 3.678110
|
||
2 0.699075 19.022785
|
||
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= 0.699075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135162 3.677954
|
||
2 0.699011 19.021057
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.662734357445714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9589 %
|
||
|
||
Double Excitation Contribution : 11.0411 %
|
||
|
||
||T1||/||T2|| : 2.8385
|
||
|
||
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 | | 0.931384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.280382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.188636
|
||
|
||
Printed all double excitations greater than 0.066456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3999 %
|
||
|
||
Double Excitation Contribution : 92.6001 %
|
||
|
||
||T1||/||T2|| : 0.2827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.084632 |
|
||
| 5 6 | 1 1 | 81 | | 0.240999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | -0.910864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.054405
|
||
|
||
Printed all double excitations greater than 0.192458
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136804 3.722624
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136800 3.722516
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -199.224945384713635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3627 %
|
||
|
||
Double Excitation Contribution : 10.6373 %
|
||
|
||
||T1||/||T2|| : 2.8984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 81 | | 0.933585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.274058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.189064
|
||
|
||
Printed all double excitations greater than 0.065230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.787409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0967617034 2.6330198868
|
||
2 0.6350594242 17.2808459872
|
||
3 0.7350041648 20.0004807242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -199.264983647073564
|
||
@@ 2 2 -198.726685926257204
|
||
@@ 2 3 -198.626741185631403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 2.1574 %
|
||
|
||
||T1||/||T2|| : 6.4112
|
||
|
||
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 | | 0.972773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.113303 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.034040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197611
|
||
|
||
|
||
Printed all double excitations greater than 0.030823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9863 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9709 % / 81.0428 %
|
||
|
||
||T1||/||T2|| : 0.4199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.147577 |
|
||
| 1 2 | 6 1 | 36 | | -0.086773 |
|
||
| 5 6 | 1 1 | 81 | | 0.325537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.861022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.077424
|
||
|
||
|
||
Printed all double excitations greater than 0.184406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4908 % / 2.1354 %
|
||
|
||
||T1||/||T2|| : 6.0891
|
||
|
||
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 | | -0.555400 |
|
||
| 5 6 | 2 1 | 82 | | 0.798267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.060873 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.041964 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035574 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.197356
|
||
|
||
|
||
Printed all double excitations greater than 0.032412
|
||
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= 0.735004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096893 2.636590
|
||
2 0.636823 17.328842
|
||
3 0.735025 20.001044
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -198.626720490231378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 2.1481 %
|
||
|
||
||T1||/||T2|| : 6.4245
|
||
|
||
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 | | 0.972834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.112988 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197620
|
||
|
||
|
||
Printed all double excitations greater than 0.030761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0051 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9712 % / 81.0238 %
|
||
|
||
||T1||/||T2|| : 0.4202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.148626 |
|
||
| 1 2 | 6 1 | 36 | | -0.086939 |
|
||
| 5 6 | 1 1 | 81 | | 0.325137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.860709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
|
||
Printed all single excitations greater than 0.077473
|
||
|
||
|
||
Printed all double excitations greater than 0.184385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4877 % / 2.1218 %
|
||
|
||
||T1||/||T2|| : 6.1091
|
||
|
||
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 | | -0.555463 |
|
||
| 5 6 | 2 1 | 82 | | 0.798388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | -0.060384 |
|
||
| 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.041811 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.035394 |
|
||
| 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.049123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.197373
|
||
|
||
|
||
Printed all double excitations greater than 0.032308
|
||
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= 0.636823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097137 2.643224
|
||
2 0.639991 17.415044
|
||
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= 0.639991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097133 2.643119
|
||
2 0.639892 17.412336
|
||
|
||
Converged root to diff. 0.000100 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -198.721853766417439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 2.1319 %
|
||
|
||
||T1||/||T2|| : 6.4479
|
||
|
||
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 | | 0.972942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.112444 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
|
||
Printed all double excitations greater than 0.030651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0382 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9729 % / 80.9889 %
|
||
|
||
||T1||/||T2|| : 0.4207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 32 | | -0.150477 |
|
||
| 1 2 | 6 1 | 36 | | -0.087224 |
|
||
| 5 6 | 1 1 | 81 | | 0.324368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.860165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
|
||
Printed all single excitations greater than 0.077558
|
||
|
||
|
||
Printed all double excitations greater than 0.184349
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.097133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098371 2.676817
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098371 2.676809
|
||
|
||
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 -199.263374410711577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2142 % / 2.0566 %
|
||
|
||
||T1||/||T2|| : 6.5603
|
||
|
||
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 | | 0.973434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.109875 |
|
||
| 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | 0.033106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.197716
|
||
|
||
|
||
Printed all double excitations greater than 0.030138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.807195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1348129870 3.6684479862
|
||
2 0.6955621888 18.9272099623
|
||
3 0.7610521506 20.7092824725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.226932363410555
|
||
@@ 3 2 -198.666183161594120
|
||
@@ 3 3 -198.600693199873291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8647 %
|
||
|
||
Double Excitation Contribution : 11.1353 %
|
||
|
||
||T1||/||T2|| : 2.8250
|
||
|
||
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 | | 0.930867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.281837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.188536
|
||
|
||
Printed all double excitations greater than 0.066739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3820 %
|
||
|
||
Double Excitation Contribution : 92.6180 %
|
||
|
||
||T1||/||T2|| : 0.2823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.083461 |
|
||
| 5 7 | 1 1 | 89 | | 0.242038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.911261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
Printed all single excitations greater than 0.054340
|
||
|
||
Printed all double excitations greater than 0.192477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4714 %
|
||
|
||
Double Excitation Contribution : 7.5286 %
|
||
|
||
||T1||/||T2|| : 3.5047
|
||
|
||
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 | | -0.334083 |
|
||
| 5 7 | 2 1 | 90 | | 0.887879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.065304 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135655 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.192324
|
||
|
||
Printed all double excitations greater than 0.054877
|
||
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= 0.761052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.134963 3.672539
|
||
2 0.697059 18.967938
|
||
3 0.761063 20.709589
|
||
|
||
Converged root to diff. -0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.600681931822493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9055 %
|
||
|
||
Double Excitation Contribution : 11.0945 %
|
||
|
||
||T1||/||T2|| : 2.8308
|
||
|
||
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 | | 0.931091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.281206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.188579
|
||
|
||
Printed all double excitations greater than 0.066617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9679 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3885 %
|
||
|
||
Double Excitation Contribution : 92.6115 %
|
||
|
||
||T1||/||T2|| : 0.2825
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.083940 |
|
||
| 5 7 | 1 1 | 89 | | 0.241602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.911092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9463
|
||
|
||
Printed all single excitations greater than 0.054363
|
||
|
||
Printed all double excitations greater than 0.192470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5184 %
|
||
|
||
Double Excitation Contribution : 7.4816 %
|
||
|
||
||T1||/||T2|| : 3.5166
|
||
|
||
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 | | -0.334145 |
|
||
| 5 7 | 2 1 | 90 | | 0.888153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | 0.064872 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.135160 |
|
||
| 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | 0.059614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.192373
|
||
|
||
Printed all double excitations greater than 0.054705
|
||
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= 0.697059
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135168 3.678110
|
||
2 0.699075 19.022785
|
||
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= 0.699075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.135162 3.677954
|
||
2 0.699011 19.021057
|
||
|
||
Converged root to diff. 0.000064 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.662734357445743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9589 %
|
||
|
||
Double Excitation Contribution : 11.0411 %
|
||
|
||
||T1||/||T2|| : 2.8385
|
||
|
||
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 | | 0.931384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.280382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.188636
|
||
|
||
Printed all double excitations greater than 0.066456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.3999 %
|
||
|
||
Double Excitation Contribution : 92.6001 %
|
||
|
||
||T1||/||T2|| : 0.2827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.084632 |
|
||
| 5 7 | 1 1 | 89 | | 0.240999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | -0.910864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9460
|
||
|
||
Printed all single excitations greater than 0.054405
|
||
|
||
Printed all double excitations greater than 0.192458
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.135162
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136804 3.722624
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136800 3.722516
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -199.224945384713607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3627 %
|
||
|
||
Double Excitation Contribution : 10.6373 %
|
||
|
||
||T1||/||T2|| : 2.8984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 89 | | 0.933585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.274058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.189064
|
||
|
||
Printed all double excitations greater than 0.065230
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.787409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0967617034 2.6330198868
|
||
2 0.6350594242 17.2808459872
|
||
3 0.7350041648 20.0004807242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -199.264983647073535
|
||
@@ 3 2 -198.726685926257232
|
||
@@ 3 3 -198.626741185631374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2177 % / 2.1574 %
|
||
|
||
||T1||/||T2|| : 6.4112
|
||
|
||
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 | | 0.972773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.113303 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.034040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.197611
|
||
|
||
|
||
Printed all double excitations greater than 0.030823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.9863 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9709 % / 81.0428 %
|
||
|
||
||T1||/||T2|| : 0.4199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.147577 |
|
||
| 1 3 | 6 1 | 44 | | -0.086773 |
|
||
| 5 7 | 1 1 | 89 | | 0.325537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.861022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9363
|
||
|
||
|
||
Printed all single excitations greater than 0.077424
|
||
|
||
|
||
Printed all double excitations greater than 0.184406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4908 % / 2.1354 %
|
||
|
||
||T1||/||T2|| : 6.0891
|
||
|
||
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 | | -0.555400 |
|
||
| 5 7 | 2 1 | 90 | | 0.798267 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.060873 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.041964 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035574 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.197356
|
||
|
||
|
||
Printed all double excitations greater than 0.032412
|
||
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= 0.735004
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.096893 2.636590
|
||
2 0.636823 17.328842
|
||
3 0.735025 20.001044
|
||
|
||
Converged root to diff. -0.000021 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -198.626720490231349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 2.1481 %
|
||
|
||
||T1||/||T2|| : 6.4245
|
||
|
||
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 | | 0.972834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.112988 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197620
|
||
|
||
|
||
Printed all double excitations greater than 0.030761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0051 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9712 % / 81.0238 %
|
||
|
||
||T1||/||T2|| : 0.4202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.148626 |
|
||
| 1 3 | 6 1 | 44 | | -0.086939 |
|
||
| 5 7 | 1 1 | 89 | | 0.325137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.860709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9360
|
||
|
||
|
||
Printed all single excitations greater than 0.077473
|
||
|
||
|
||
Printed all double excitations greater than 0.184385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4877 % / 2.1218 %
|
||
|
||
||T1||/||T2|| : 6.1091
|
||
|
||
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 | | -0.555463 |
|
||
| 5 7 | 2 1 | 90 | | 0.798388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | -0.060384 |
|
||
| 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.041811 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.035394 |
|
||
| 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.049123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.197373
|
||
|
||
|
||
Printed all double excitations greater than 0.032308
|
||
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= 0.636823
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097137 2.643224
|
||
2 0.639991 17.415044
|
||
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= 0.639991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.097133 2.643119
|
||
2 0.639892 17.412336
|
||
|
||
Converged root to diff. 0.000100 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -198.721853766417468
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2168 % / 2.1319 %
|
||
|
||
||T1||/||T2|| : 6.4479
|
||
|
||
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 | | 0.972942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.112444 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
|
||
Printed all double excitations greater than 0.030651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.0382 %
|
||
|
||
Double Excitation Contribution (+/-): 3.9729 % / 80.9889 %
|
||
|
||
||T1||/||T2|| : 0.4207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 40 | | -0.150477 |
|
||
| 1 3 | 6 1 | 44 | | -0.087224 |
|
||
| 5 7 | 1 1 | 89 | | 0.324368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.860165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9356
|
||
|
||
|
||
Printed all single excitations greater than 0.077558
|
||
|
||
|
||
Printed all double excitations greater than 0.184349
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.097133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098371 2.676817
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.098371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.098371 2.676809
|
||
|
||
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 -199.263374410711549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.6768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2142 % / 2.0566 %
|
||
|
||
||T1||/||T2|| : 6.5603
|
||
|
||
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 | | 0.973434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.109875 |
|
||
| 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | 0.033106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.197716
|
||
|
||
|
||
Printed all double excitations greater than 0.030138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.886430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2810436878 7.6475877696
|
||
2 0.6923112962 18.8387486748
|
||
3 0.8836188912 24.0444931429
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.080701662587870
|
||
@@ 4 2 -198.669434054191839
|
||
@@ 4 3 -198.478126459255151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0501 %
|
||
|
||
Double Excitation Contribution : 99.9499 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
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 | | 0.007630 |
|
||
| 3 2 | 1 1 | 17 | | 0.007630 |
|
||
| 6 7 | 1 1 | 70 | | -0.011577 |
|
||
| 7 6 | 1 1 | 55 | | -0.011577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.872169 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.004476
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3228 %
|
||
|
||
Double Excitation Contribution : 99.6772 %
|
||
|
||
||T1||/||T2|| : 0.0569
|
||
|
||
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 | | 0.035461 |
|
||
| 3 2 | 1 1 | 17 | | 0.035461 |
|
||
| 6 7 | 1 1 | 70 | | 0.015643 |
|
||
| 7 6 | 1 1 | 55 | | 0.015643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.439287 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.011364
|
||
|
||
Printed all double excitations greater than 0.199677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0367 %
|
||
|
||
Double Excitation Contribution : 9.9633 %
|
||
|
||
||T1||/||T2|| : 3.0061
|
||
|
||
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 | | 0.604566 |
|
||
| 3 2 | 1 1 | 17 | | 0.604567 |
|
||
| 6 7 | 1 1 | 70 | | 0.287600 |
|
||
| 7 6 | 1 1 | 55 | | 0.287600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.077837 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.077837 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.147029 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.147029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.189775
|
||
|
||
Printed all double excitations greater than 0.063129
|
||
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= 0.883619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.281138 7.650155
|
||
2 0.692522 18.844480
|
||
3 0.883621 24.044549
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.478124394377460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0501 %
|
||
|
||
Double Excitation Contribution : 99.9499 %
|
||
|
||
||T1||/||T2|| : 0.0224
|
||
|
||
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 | | 0.007632 |
|
||
| 3 2 | 1 1 | 17 | | 0.007632 |
|
||
| 6 7 | 1 1 | 70 | | -0.011577 |
|
||
| 7 6 | 1 1 | 55 | | -0.011577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.872120 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.004477
|
||
|
||
Printed all double excitations greater than 0.199950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3238 %
|
||
|
||
Double Excitation Contribution : 99.6762 %
|
||
|
||
||T1||/||T2|| : 0.0570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.035514 |
|
||
| 3 2 | 1 1 | 17 | | 0.035514 |
|
||
| 6 7 | 1 1 | 70 | | 0.015668 |
|
||
| 7 6 | 1 1 | 55 | | 0.015668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.439367 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.011380
|
||
|
||
Printed all double excitations greater than 0.199676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0445 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0391 %
|
||
|
||
Double Excitation Contribution : 9.9609 %
|
||
|
||
||T1||/||T2|| : 3.0065
|
||
|
||
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 | | 0.604580 |
|
||
| 3 2 | 1 1 | 17 | | 0.604580 |
|
||
| 6 7 | 1 1 | 70 | | 0.287592 |
|
||
| 7 6 | 1 1 | 55 | | 0.287593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 2 6 1 | 1 1 1 2 | 81 16 | 1821 | 0.077829 |
|
||
| 3 5 1 6 | 1 9 2 1 | 16 89 | 10224 | 0.077829 |
|
||
| 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.147006 |
|
||
| 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.147006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.189778
|
||
|
||
Printed all double excitations greater than 0.063122
|
||
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= 0.692522
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.287231 7.815967
|
||
2 0.705864 19.207533
|
||
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= 0.705864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286825 7.804913
|
||
2 0.704990 19.183745
|
||
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= 0.704990
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286852 7.805640
|
||
2 0.705047 19.185313
|
||
|
||
Converged root to diff. -0.000058 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.656698031722129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0519 %
|
||
|
||
Double Excitation Contribution : 99.9481 %
|
||
|
||
||T1||/||T2|| : 0.0228
|
||
|
||
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 | | 0.007845 |
|
||
| 3 2 | 1 1 | 17 | | 0.007845 |
|
||
| 6 7 | 1 1 | 70 | | -0.011809 |
|
||
| 7 6 | 1 1 | 55 | | -0.011809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.869049 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.448940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.004556
|
||
|
||
Printed all double excitations greater than 0.199948
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3878 %
|
||
|
||
Double Excitation Contribution : 99.6122 %
|
||
|
||
||T1||/||T2|| : 0.0624
|
||
|
||
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 | | 0.038806 |
|
||
| 3 2 | 1 1 | 17 | | 0.038806 |
|
||
| 6 7 | 1 1 | 70 | | 0.017728 |
|
||
| 7 6 | 1 1 | 55 | | 0.017728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.443184 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.862479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.012456
|
||
|
||
Printed all double excitations greater than 0.199612
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298447 8.121166
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.298447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298154 8.113177
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.298154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298161 8.113380
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.063584109212570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0554 %
|
||
|
||
Double Excitation Contribution : 99.9446 %
|
||
|
||
||T1||/||T2|| : 0.0235
|
||
|
||
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 | | 0.008227 |
|
||
| 3 2 | 1 1 | 17 | | 0.008227 |
|
||
| 6 7 | 1 1 | 70 | | -0.012256 |
|
||
| 7 6 | 1 1 | 55 | | -0.012256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.863720 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.458220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.004708
|
||
|
||
Printed all double excitations greater than 0.199945
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.868457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2654811739 7.2241102247
|
||
2 0.6167449506 16.7824838096
|
||
3 0.8534067024 23.2223776667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -199.096264176483118
|
||
@@ 4 2 -198.745000399852273
|
||
@@ 4 3 -198.508338648015183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1038 % / 99.7108 %
|
||
|
||
||T1||/||T2|| : 0.0431
|
||
|
||
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 | | -0.013031 |
|
||
| 3 2 | 1 1 | 17 | | 0.013032 |
|
||
| 6 7 | 1 1 | 70 | | 0.022899 |
|
||
| 6 7 | 2 1 | 71 | | 0.009108 |
|
||
| 7 6 | 1 1 | 55 | | -0.022900 |
|
||
| 7 6 | 2 1 | 56 | | -0.009108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.905137 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.368116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.008613
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1041 % / 99.1814 %
|
||
|
||
||T1||/||T2|| : 0.0848
|
||
|
||
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 | | -0.053559 |
|
||
| 3 2 | 1 1 | 17 | | 0.053560 |
|
||
| 6 7 | 1 1 | 70 | | -0.018157 |
|
||
| 7 6 | 1 1 | 55 | | 0.018156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.364350 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.899167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
|
||
Printed all single excitations greater than 0.016906
|
||
|
||
|
||
Printed all double excitations greater than 0.199284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1058 %
|
||
|
||
Double Excitation Contribution (+/-): 5.2440 % / 93.6502 %
|
||
|
||
||T1||/||T2|| : 0.1057
|
||
|
||
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 | | -0.056722 |
|
||
| 3 2 | 1 1 | 17 | | 0.056761 |
|
||
| 6 7 | 1 1 | 70 | | -0.047004 |
|
||
| 7 6 | 1 1 | 55 | | 0.047045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.428490 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.428343 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (+) 10405 | 0.205386 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.483266 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.483418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
|
||
Printed all single excitations greater than 0.021032
|
||
|
||
|
||
Printed all double excitations greater than 0.198891
|
||
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= 0.853407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266044 7.239424
|
||
2 0.617850 16.812541
|
||
3 0.853904 23.235911
|
||
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= 0.853904
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.266025 7.238921
|
||
2 0.617813 16.811560
|
||
3 0.853888 23.235471
|
||
|
||
Converged root to diff. 0.000016 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -198.507857476248120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1037 % / 99.7102 %
|
||
|
||
||T1||/||T2|| : 0.0432
|
||
|
||
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 | | -0.013064 |
|
||
| 3 2 | 1 1 | 17 | | 0.013063 |
|
||
| 6 7 | 1 1 | 70 | | 0.022949 |
|
||
| 6 7 | 2 1 | 71 | | 0.009109 |
|
||
| 7 6 | 1 1 | 55 | | -0.022949 |
|
||
| 7 6 | 2 1 | 56 | | -0.009109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.904783 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.368907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.008628
|
||
|
||
|
||
Printed all double excitations greater than 0.199814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1041 % / 99.1728 %
|
||
|
||
||T1||/||T2|| : 0.0853
|
||
|
||
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 | | -0.053876 |
|
||
| 3 2 | 1 1 | 17 | | 0.053876 |
|
||
| 6 7 | 1 1 | 70 | | -0.018362 |
|
||
| 7 6 | 1 1 | 55 | | 0.018362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.364993 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.898723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.017008
|
||
|
||
|
||
Printed all double excitations greater than 0.199276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1416 %
|
||
|
||
Double Excitation Contribution (+/-): 5.1955 % / 93.6629 %
|
||
|
||
||T1||/||T2|| : 0.1075
|
||
|
||
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 | | -0.057783 |
|
||
| 3 2 | 1 1 | 17 | | 0.057829 |
|
||
| 6 7 | 1 1 | 70 | | -0.047610 |
|
||
| 7 6 | 1 1 | 55 | | 0.047616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 6 2 | 1 9 1 1 | 81 39 | (-) 4489 | 0.428893 |
|
||
| 4 5 2 6 | 1 9 1 1 | 31 89 | (-) 10239 | 0.428761 |
|
||
| 8 5 6 6 | 1 10 1 1 | 81 90 | (+) 10405 | 0.204303 |
|
||
| 4 5 6 2 | 1 9 1 1 | 82 39 | (-) 29874 | -0.483098 |
|
||
| 8 1 2 6 | 1 9 1 1 | 31 90 | (-) 35739 | -0.483245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9422
|
||
|
||
|
||
Printed all single excitations greater than 0.021369
|
||
|
||
|
||
Printed all double excitations greater than 0.198855
|
||
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= 0.617813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.274229 7.462143
|
||
2 0.633709 17.244108
|
||
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= 0.633709
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273710 7.448038
|
||
2 0.632717 17.217113
|
||
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= 0.632717
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.273743 7.448920
|
||
2 0.632779 17.218792
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -198.728966362560385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1948 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1030 % / 99.7022 %
|
||
|
||
||T1||/||T2|| : 0.0442
|
||
|
||
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 | | -0.013528 |
|
||
| 3 2 | 1 1 | 17 | | 0.013528 |
|
||
| 6 7 | 1 1 | 70 | | 0.023584 |
|
||
| 6 7 | 2 1 | 71 | | 0.009129 |
|
||
| 7 6 | 1 1 | 55 | | -0.023584 |
|
||
| 7 6 | 2 1 | 56 | | -0.009129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.899992 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.379434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.008828
|
||
|
||
|
||
Printed all double excitations greater than 0.199805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8575 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1036 % / 99.0389 %
|
||
|
||
||T1||/||T2|| : 0.0930
|
||
|
||
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 | | -0.058557 |
|
||
| 3 2 | 1 1 | 17 | | 0.058557 |
|
||
| 6 7 | 1 1 | 70 | | -0.021441 |
|
||
| 7 6 | 1 1 | 55 | | 0.021441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.373535 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.892707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.018520
|
||
|
||
|
||
Printed all double excitations greater than 0.199141
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.273743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.284477 7.741009
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.284477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.284182 7.732985
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.284182
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.284190 7.733205
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -199.077555280202148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1021 % / 99.6913 %
|
||
|
||
||T1||/||T2|| : 0.0455
|
||
|
||
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 | | -0.014135 |
|
||
| 3 2 | 1 1 | 17 | | 0.014135 |
|
||
| 6 7 | 1 1 | 70 | | 0.024410 |
|
||
| 6 7 | 2 1 | 71 | | 0.009156 |
|
||
| 7 6 | 1 1 | 55 | | -0.024410 |
|
||
| 7 6 | 2 1 | 56 | | -0.009156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.894132 |
|
||
| 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | 0.391893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.009090
|
||
|
||
|
||
Printed all double excitations greater than 0.199793
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.862068
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4987989044 13.5730086300
|
||
2 0.6522856920 17.7495965789
|
||
3 0.7182724606 19.5451878932
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.862946446070339
|
||
@@ 5 2 -198.709459658454705
|
||
@@ 5 3 -198.643472889814831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4750 %
|
||
|
||
Double Excitation Contribution : 7.5250 %
|
||
|
||
||T1||/||T2|| : 3.5056
|
||
|
||
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 | | 0.195880 |
|
||
| 3 7 | 1 1 | 129 | | 0.195880 |
|
||
| 5 1 | 1 2 | 29 | | 0.902891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.115419 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.121757 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.121757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.192328
|
||
|
||
Printed all double excitations greater than 0.054863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3880 %
|
||
|
||
Double Excitation Contribution : 99.6120 %
|
||
|
||
||T1||/||T2|| : 0.0624
|
||
|
||
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 | | 0.039624 |
|
||
| 3 7 | 1 1 | 129 | | -0.039624 |
|
||
| 6 2 | 1 1 | 57 | | 0.015804 |
|
||
| 7 3 | 1 1 | 72 | | -0.015804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.685590 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.685590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.012458
|
||
|
||
Printed all double excitations greater than 0.199612
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1945 %
|
||
|
||
Double Excitation Contribution : 94.8055 %
|
||
|
||
||T1||/||T2|| : 0.2341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.167691 |
|
||
| 5 1 | 1 2 | 29 | | 0.148870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.656190 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.656190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.045583
|
||
|
||
Printed all double excitations greater than 0.194736
|
||
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= 0.718272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500507 13.619477
|
||
2 0.663039 18.042208
|
||
3 0.727525 19.796965
|
||
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= 0.727525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500402 13.616628
|
||
2 0.662381 18.024307
|
||
3 0.726958 19.781544
|
||
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= 0.726958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500408 13.616789
|
||
2 0.662422 18.025409
|
||
3 0.726993 19.782493
|
||
|
||
Converged root to diff. -0.000035 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -198.634752086599320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6308 %
|
||
|
||
Double Excitation Contribution : 7.3692 %
|
||
|
||
||T1||/||T2|| : 3.5454
|
||
|
||
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 | | 0.198469 |
|
||
| 3 7 | 1 1 | 129 | | 0.198469 |
|
||
| 5 1 | 1 2 | 29 | | 0.902390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.115906 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.118243 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.118243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.192490
|
||
|
||
Printed all double excitations greater than 0.054292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4697 %
|
||
|
||
Double Excitation Contribution : 99.5303 %
|
||
|
||
||T1||/||T2|| : 0.0687
|
||
|
||
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 | | 0.044036 |
|
||
| 3 7 | 1 1 | 129 | | -0.044036 |
|
||
| 6 2 | 1 1 | 57 | | 0.016812 |
|
||
| 7 3 | 1 1 | 72 | | -0.016812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.684448 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.684448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.013708
|
||
|
||
Printed all double excitations greater than 0.199530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.1407 %
|
||
|
||
Double Excitation Contribution : 94.8593 %
|
||
|
||
||T1||/||T2|| : 0.2328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 1 | 1 | | 0.170861 |
|
||
| 5 1 | 1 2 | 29 | | 0.143144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.655578 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.655578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.045346
|
||
|
||
Printed all double excitations greater than 0.194791
|
||
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= 0.662422
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501116 13.636055
|
||
2 0.666923 18.147906
|
||
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= 0.666923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501067 13.634739
|
||
2 0.666616 18.139540
|
||
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= 0.666616
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.501071 13.634822
|
||
2 0.666637 18.140113
|
||
|
||
Converged root to diff. -0.000021 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.695108436893946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6949 %
|
||
|
||
Double Excitation Contribution : 7.3051 %
|
||
|
||
||T1||/||T2|| : 3.5622
|
||
|
||
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 | | 0.199538 |
|
||
| 3 7 | 1 1 | 129 | | 0.199538 |
|
||
| 5 1 | 1 2 | 29 | | 0.902176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.116089 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.116783 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.116783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192556
|
||
|
||
Printed all double excitations greater than 0.054056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5081 %
|
||
|
||
Double Excitation Contribution : 99.4919 %
|
||
|
||
||T1||/||T2|| : 0.0715
|
||
|
||
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 | | 0.045969 |
|
||
| 3 7 | 1 1 | 129 | | -0.045969 |
|
||
| 6 2 | 1 1 | 57 | | 0.017245 |
|
||
| 7 3 | 1 1 | 72 | | -0.017245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.683953 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.683953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.014256
|
||
|
||
Printed all double excitations greater than 0.199491
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.501071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502734 13.680080
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.502734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.502719 13.679684
|
||
|
||
Converged root to diff. 0.000015 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.859026211346958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8396 %
|
||
|
||
Double Excitation Contribution : 7.1604 %
|
||
|
||
||T1||/||T2|| : 3.6008
|
||
|
||
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 | | 0.202142 |
|
||
| 3 7 | 1 1 | 129 | | 0.202142 |
|
||
| 5 1 | 1 2 | 29 | | 0.901578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.116485 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.113450 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.113450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.192707
|
||
|
||
Printed all double excitations greater than 0.053518
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.476926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2076216739 5.6496731389
|
||
2 0.3303014113 8.9879586079
|
||
3 0.3325150520 9.0481948343
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -199.154123676525074
|
||
@@ 5 2 -199.031443939129559
|
||
@@ 5 3 -199.029230298472385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1234 % / 0.4986 %
|
||
|
||
||T1||/||T2|| : 12.6403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.978120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003303 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009081 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010514 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006452 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010759 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005745 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004501 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008504 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007210 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010115 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004196 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010420 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005426 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005426 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008825 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010066 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011302 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004006 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006214 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004568 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003530 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008504 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012198 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005017 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004439 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003530 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006458 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004331 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003799 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003421 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004477 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005623 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003336 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003799 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003421 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004477 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005623 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003336 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003321 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005494 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003187 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003171 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003258 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003204 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003321 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005494 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003187 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003724 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003731 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003519 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003288 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004180 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003731 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003519 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003288 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004180 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003898 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004403 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003286 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004530 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004391 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005743 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003604 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004100 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006059 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009255 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003286 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004530 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004391 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005743 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003604 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006059 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009255 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004100 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007921 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004284 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004768 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003901 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009956 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003734 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004177 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011671 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004753 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004224 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005639 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003352 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007921 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004284 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004768 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003901 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009956 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003734 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004177 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011671 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004753 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004224 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005639 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.003155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0961 % / 99.6144 %
|
||
|
||
||T1||/||T2|| : 0.0539
|
||
|
||
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 | | -0.030598 |
|
||
| 3 7 | 1 1 | 129 | | 0.030598 |
|
||
| 6 2 | 1 1 | 57 | | 0.016741 |
|
||
| 7 3 | 1 1 | 72 | | -0.016741 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.691068 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.691068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.010761
|
||
|
||
|
||
Printed all double excitations greater than 0.199710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7399 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0927 % / 99.1674 %
|
||
|
||
||T1||/||T2|| : 0.0863
|
||
|
||
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 | | -0.030693 |
|
||
| 3 7 | 1 1 | 129 | | -0.030693 |
|
||
| 5 1 | 1 2 | 29 | | -0.064637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689453 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.017204
|
||
|
||
|
||
Printed all double excitations greater than 0.199259
|
||
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= 0.332515
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207853 5.655966
|
||
2 0.333635 9.078680
|
||
3 0.335832 9.138466
|
||
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= 0.335832
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207849 5.655858
|
||
2 0.333561 9.076661
|
||
3 0.335759 9.136458
|
||
|
||
Converged root to diff. 0.000074 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -199.025986696726051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 0.4959 %
|
||
|
||
||T1||/||T2|| : 12.6700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.978126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009061 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010488 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006445 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010749 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005743 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004499 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008492 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007188 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010104 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004193 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010405 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005405 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003151 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005405 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003151 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008813 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010047 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011293 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004004 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006212 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008492 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012157 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005003 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004431 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006447 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004325 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003779 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003418 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004459 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005601 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003332 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003779 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003418 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004459 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005601 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003332 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003320 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005487 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003186 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003175 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003198 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003320 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005487 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003186 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003515 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003286 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004185 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003515 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003286 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004185 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003903 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004404 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003271 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004521 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004386 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005750 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003600 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006048 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009238 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003271 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004521 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004386 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005750 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003600 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006048 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009238 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007895 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004282 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004757 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003895 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009921 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003733 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004161 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011374 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004691 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004207 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005630 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003349 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007895 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004282 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004757 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003895 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009921 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003733 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004161 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011374 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004691 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004207 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005630 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.003147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 99.6077 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
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 | | -0.031067 |
|
||
| 3 7 | 1 1 | 129 | | 0.031067 |
|
||
| 6 2 | 1 1 | 57 | | 0.016915 |
|
||
| 7 3 | 1 1 | 72 | | -0.016915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690995 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.010893
|
||
|
||
|
||
Printed all double excitations greater than 0.199703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0923 % / 99.1785 %
|
||
|
||
||T1||/||T2|| : 0.0857
|
||
|
||
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 | | -0.031190 |
|
||
| 3 7 | 1 1 | 129 | | -0.031190 |
|
||
| 5 1 | 1 2 | 29 | | -0.063226 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.689442 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.689442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.017079
|
||
|
||
|
||
Printed all double excitations greater than 0.199269
|
||
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= 0.333561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207852 5.655931
|
||
2 0.333612 9.078044
|
||
|
||
Converged root to diff. -0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -199.028133377446409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1231 % / 0.4959 %
|
||
|
||
||T1||/||T2|| : 12.6700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.978126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009061 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010488 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006445 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010749 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005743 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004499 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008492 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007188 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010104 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004193 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010405 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004241 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005405 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003151 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005405 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003151 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008813 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010047 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011293 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004004 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006212 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004566 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008492 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012157 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.005003 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004431 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006447 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004325 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003779 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003418 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004459 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005601 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003332 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003779 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003418 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004459 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005601 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003332 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003320 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005487 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003186 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003175 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003198 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003320 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005487 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003186 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003391 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003515 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003286 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004185 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003391 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003515 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003286 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004185 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003903 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004404 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003271 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004521 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004386 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005750 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003600 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003527 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006048 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009238 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003271 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004521 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004386 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005750 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003600 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003527 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006048 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009238 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007895 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004282 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004757 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003895 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009921 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003733 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004161 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011374 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004691 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004207 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005630 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003349 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007895 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004282 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004757 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003895 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009921 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003733 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004161 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011374 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004691 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004207 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005630 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.003147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 99.6077 %
|
||
|
||
||T1||/||T2|| : 0.0545
|
||
|
||
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 | | -0.031067 |
|
||
| 3 7 | 1 1 | 129 | | 0.031067 |
|
||
| 6 2 | 1 1 | 57 | | 0.016915 |
|
||
| 7 3 | 1 1 | 72 | | -0.016915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.690995 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.690995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.010893
|
||
|
||
|
||
Printed all double excitations greater than 0.199703
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207852
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208042 5.661100
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.208042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.208041 5.661094
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -199.153703954832110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6611 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1229 % / 0.4945 %
|
||
|
||
||T1||/||T2|| : 12.6869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.978126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003302 |
|
||
| 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.009041 |
|
||
| 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | -0.010466 |
|
||
| 5 1 1 1 | 3 1 2 1 | 31 1 | (-) 31 | 0.006438 |
|
||
| 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.010740 |
|
||
| 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005740 |
|
||
| 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.004498 |
|
||
| 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008481 |
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | 0.007170 |
|
||
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | 0.010095 |
|
||
| 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | 0.004190 |
|
||
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.010391 |
|
||
| 5 1 1 1 | 2 3 1 2 | 2 30 | (-) 4149 | 0.004240 |
|
||
| 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005388 |
|
||
| 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | -0.003149 |
|
||
| 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005388 |
|
||
| 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | -0.003149 |
|
||
| 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | 0.008801 |
|
||
| 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.010031 |
|
||
| 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.011284 |
|
||
| 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.004002 |
|
||
| 5 1 1 1 | 19 12 2 2 | 47 39 | (-) 5481 | 0.006209 |
|
||
| 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004564 |
|
||
| 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003532 |
|
||
| 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008481 |
|
||
| 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012118 |
|
||
| 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | -0.004991 |
|
||
| 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004425 |
|
||
| 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003532 |
|
||
| 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.006436 |
|
||
| 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | -0.004321 |
|
||
| 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003761 |
|
||
| 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003415 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | 0.004444 |
|
||
| 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | -0.005584 |
|
||
| 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003329 |
|
||
| 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003761 |
|
||
| 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003415 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | 0.004444 |
|
||
| 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | -0.005584 |
|
||
| 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003329 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (+) 114 | 0.003318 |
|
||
| 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.005484 |
|
||
| 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | 0.003185 |
|
||
| 2 1 6 1 | 6 1 1 2 | 119 28 | (+) 3980 | 0.003755 |
|
||
| 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003178 |
|
||
| 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | -0.003259 |
|
||
| 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | -0.003194 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (+) 129 | 0.003318 |
|
||
| 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.005484 |
|
||
| 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | 0.003185 |
|
||
| 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.003726 |
|
||
| 5 2 1 2 | 28 4 1 1 | 28 58 | (-) 8179 | 0.003388 |
|
||
| 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | -0.003734 |
|
||
| 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | -0.003513 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (+) 7985 | -0.003285 |
|
||
| 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004190 |
|
||
| 5 3 1 3 | 13 4 1 1 | 13 73 | (-) 10309 | 0.003388 |
|
||
| 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | -0.003734 |
|
||
| 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | -0.003513 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (+) 10115 | -0.003285 |
|
||
| 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004190 |
|
||
| 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003906 |
|
||
| 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.004405 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (+) 16075 | -0.003260 |
|
||
| 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004516 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | -0.004383 |
|
||
| 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | -0.005755 |
|
||
| 6 6 2 6 | 4 2 1 1 | 60 114 | (+) 16219 | -0.003598 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003526 |
|
||
| 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004560 |
|
||
| 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004097 |
|
||
| 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | -0.006038 |
|
||
| 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009226 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (+) 18205 | -0.003260 |
|
||
| 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004516 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | -0.004383 |
|
||
| 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | -0.005755 |
|
||
| 5 7 1 7 | 17 2 2 1 | 45 129 | (+) 18349 | -0.003598 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003526 |
|
||
| 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004560 |
|
||
| 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | -0.006038 |
|
||
| 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009226 |
|
||
| 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004097 |
|
||
| 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.007865 |
|
||
| 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | -0.004278 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004749 |
|
||
| 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003891 |
|
||
| 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | 0.009884 |
|
||
| 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003732 |
|
||
| 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004146 |
|
||
| 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.011308 |
|
||
| 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | -0.004657 |
|
||
| 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | 0.004194 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.005621 |
|
||
| 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003345 |
|
||
| 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.007865 |
|
||
| 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | -0.004278 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004749 |
|
||
| 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003891 |
|
||
| 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | 0.009884 |
|
||
| 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003732 |
|
||
| 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004146 |
|
||
| 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.011308 |
|
||
| 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | -0.004657 |
|
||
| 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | 0.004194 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.005621 |
|
||
| 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.003143
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.755880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2164969977 5.8911829857
|
||
2 0.6127408416 16.6735264621
|
||
3 0.6896401057 18.7660618842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.145248352690231
|
||
@@ 6 2 -198.749004508821059
|
||
@@ 6 3 -198.672105244677255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6886 %
|
||
|
||
Double Excitation Contribution : 22.3114 %
|
||
|
||
||T1||/||T2|| : 1.8660
|
||
|
||
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 | | 0.870565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.428236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.176282
|
||
|
||
Printed all double excitations greater than 0.094470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9963 %
|
||
|
||
Double Excitation Contribution : 83.0037 %
|
||
|
||
||T1||/||T2|| : 0.4525
|
||
|
||
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 | | -0.092329 |
|
||
| 5 2 | 1 1 | 31 | | 0.390312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.859621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.082453
|
||
|
||
Printed all double excitations greater than 0.182213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0903 %
|
||
|
||
Double Excitation Contribution : 7.9097 %
|
||
|
||
||T1||/||T2|| : 3.4121
|
||
|
||
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 | | 0.945886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.168764 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057821 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.059650 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.060917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.191927
|
||
|
||
Printed all double excitations greater than 0.056248
|
||
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= 0.689640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216875 5.901470
|
||
2 0.614743 16.728018
|
||
3 0.689584 18.764547
|
||
|
||
Converged root to diff. 0.000056 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.672160914158439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.8589 %
|
||
|
||
Double Excitation Contribution : 22.1411 %
|
||
|
||
||T1||/||T2|| : 1.8752
|
||
|
||
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 | | 0.871536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.426353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.176475
|
||
|
||
Printed all double excitations greater than 0.094109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9331 %
|
||
|
||
Double Excitation Contribution : 83.0669 %
|
||
|
||
||T1||/||T2|| : 0.4515
|
||
|
||
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 | | -0.093048 |
|
||
| 5 2 | 1 1 | 31 | | 0.389260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.859820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.082300
|
||
|
||
Printed all double excitations greater than 0.182282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1542 %
|
||
|
||
Double Excitation Contribution : 7.8458 %
|
||
|
||
||T1||/||T2|| : 3.4272
|
||
|
||
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 | | 0.946201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.167814 |
|
||
| 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | -0.057526 |
|
||
| 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.059395 |
|
||
| 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | -0.060529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.191994
|
||
|
||
Printed all double excitations greater than 0.056021
|
||
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= 0.614743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217290 5.912761
|
||
2 0.616928 16.787475
|
||
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= 0.616928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217278 5.912449
|
||
2 0.616866 16.785768
|
||
|
||
Converged root to diff. 0.000063 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.744879698918481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0379 %
|
||
|
||
Double Excitation Contribution : 21.9621 %
|
||
|
||
||T1||/||T2|| : 1.8850
|
||
|
||
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 | | 0.872556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.424373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.176678
|
||
|
||
Printed all double excitations greater than 0.093728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.8682 %
|
||
|
||
Double Excitation Contribution : 83.1318 %
|
||
|
||
||T1||/||T2|| : 0.4505
|
||
|
||
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 | | -0.093921 |
|
||
| 5 2 | 1 1 | 31 | | 0.388134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.860024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.082142
|
||
|
||
Printed all double excitations greater than 0.182353
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219298 5.967395
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219287 5.967115
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.142457890948208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8810 %
|
||
|
||
Double Excitation Contribution : 21.1190 %
|
||
|
||
||T1||/||T2|| : 1.9326
|
||
|
||
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 | | 0.877345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.414910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.177630
|
||
|
||
Printed all double excitations greater than 0.091911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.685545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2019170161 5.4944415048
|
||
2 0.5331687706 14.5082602668
|
||
3 0.6740869801 18.3428398063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -199.159828334285407
|
||
@@ 6 2 -198.828576579782180
|
||
@@ 6 3 -198.687658370333565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1634 % / 4.3827 %
|
||
|
||
||T1||/||T2|| : 4.5822
|
||
|
||
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 | | 0.962598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.185198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195401
|
||
|
||
|
||
Printed all double excitations greater than 0.042643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.0817 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5562 % / 65.3621 %
|
||
|
||
||T1||/||T2|| : 0.6873
|
||
|
||
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 | | -0.156696 |
|
||
| 5 2 | 1 1 | 31 | | 0.522785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.766722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.113281
|
||
|
||
|
||
Printed all double excitations greater than 0.164825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6946 % / 1.9287 %
|
||
|
||
||T1||/||T2|| : 6.0927
|
||
|
||
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 | | 0.964757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083403 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.197359
|
||
|
||
|
||
Printed all double excitations greater than 0.032393
|
||
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= 0.674087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201962 5.495678
|
||
2 0.533538 14.518314
|
||
3 0.674072 18.342442
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -198.687672977308779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1633 % / 4.3752 %
|
||
|
||
||T1||/||T2|| : 4.5862
|
||
|
||
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 | | 0.962641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.185006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195409
|
||
|
||
|
||
Printed all double excitations greater than 0.042608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.0664 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5566 % / 65.3770 %
|
||
|
||
||T1||/||T2|| : 0.6870
|
||
|
||
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 | | -0.156875 |
|
||
| 5 2 | 1 1 | 31 | | 0.522567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.766785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.113254
|
||
|
||
|
||
Printed all double excitations greater than 0.164844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6936 % / 1.9269 %
|
||
|
||
||T1||/||T2|| : 6.0960
|
||
|
||
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 | | 0.964783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.083353 |
|
||
| 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.059305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.197362
|
||
|
||
|
||
Printed all double excitations greater than 0.032376
|
||
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= 0.533538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202507 5.510504
|
||
2 0.537932 14.637887
|
||
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= 0.537932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202496 5.510201
|
||
2 0.537801 14.634315
|
||
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= 0.537801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202496 5.510207
|
||
2 0.537805 14.634418
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -198.823940350851785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1632 % / 4.2893 %
|
||
|
||
||T1||/||T2|| : 4.6324
|
||
|
||
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 | | 0.963116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.182851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195497
|
||
|
||
|
||
Printed all double excitations greater than 0.042202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9111 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5547 % / 65.5342 %
|
||
|
||
||T1||/||T2|| : 0.6846
|
||
|
||
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 | | -0.159655 |
|
||
| 5 2 | 1 1 | 31 | | 0.519953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.767425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.112980
|
||
|
||
|
||
Printed all double excitations greater than 0.165032
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203689 5.542648
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203689 5.542656
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -199.158056500146387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 4.1123 %
|
||
|
||
||T1||/||T2|| : 4.7318
|
||
|
||
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 | | 0.964092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.178314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.195678
|
||
|
||
|
||
Printed all double excitations greater than 0.041354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.755880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2164969977 5.8911829857
|
||
2 0.6127408416 16.6735264621
|
||
3 0.6896401057 18.7660618842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.145248352690231
|
||
@@ 7 2 -198.749004508821031
|
||
@@ 7 3 -198.672105244677226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.6886 %
|
||
|
||
Double Excitation Contribution : 22.3114 %
|
||
|
||
||T1||/||T2|| : 1.8660
|
||
|
||
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 | | 0.870565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.428236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.176282
|
||
|
||
Printed all double excitations greater than 0.094470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9963 %
|
||
|
||
Double Excitation Contribution : 83.0037 %
|
||
|
||
||T1||/||T2|| : 0.4525
|
||
|
||
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 | | -0.092329 |
|
||
| 5 3 | 1 1 | 39 | | 0.390312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.859621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.082453
|
||
|
||
Printed all double excitations greater than 0.182213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7661 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0903 %
|
||
|
||
Double Excitation Contribution : 7.9097 %
|
||
|
||
||T1||/||T2|| : 3.4121
|
||
|
||
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 | | 0.945886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.168764 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057821 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.059650 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.060917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.191927
|
||
|
||
Printed all double excitations greater than 0.056248
|
||
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= 0.689640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.216875 5.901470
|
||
2 0.614743 16.728018
|
||
3 0.689584 18.764547
|
||
|
||
Converged root to diff. 0.000056 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.672160914158411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.8589 %
|
||
|
||
Double Excitation Contribution : 22.1411 %
|
||
|
||
||T1||/||T2|| : 1.8752
|
||
|
||
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 | | 0.871536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.426353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
Printed all single excitations greater than 0.176475
|
||
|
||
Printed all double excitations greater than 0.094109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9331 %
|
||
|
||
Double Excitation Contribution : 83.0669 %
|
||
|
||
||T1||/||T2|| : 0.4515
|
||
|
||
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 | | -0.093048 |
|
||
| 5 3 | 1 1 | 39 | | 0.389260 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.859820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.082300
|
||
|
||
Printed all double excitations greater than 0.182282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1542 %
|
||
|
||
Double Excitation Contribution : 7.8458 %
|
||
|
||
||T1||/||T2|| : 3.4272
|
||
|
||
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 | | 0.946201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.167814 |
|
||
| 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | -0.057526 |
|
||
| 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.059395 |
|
||
| 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | -0.060529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.191994
|
||
|
||
Printed all double excitations greater than 0.056021
|
||
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= 0.614743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217290 5.912761
|
||
2 0.616928 16.787475
|
||
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= 0.616928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.217278 5.912449
|
||
2 0.616866 16.785768
|
||
|
||
Converged root to diff. 0.000063 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.744879698918453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.0379 %
|
||
|
||
Double Excitation Contribution : 21.9621 %
|
||
|
||
||T1||/||T2|| : 1.8850
|
||
|
||
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 | | 0.872556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.424373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.176678
|
||
|
||
Printed all double excitations greater than 0.093728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.8682 %
|
||
|
||
Double Excitation Contribution : 83.1318 %
|
||
|
||
||T1||/||T2|| : 0.4505
|
||
|
||
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 | | -0.093921 |
|
||
| 5 3 | 1 1 | 39 | | 0.388134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.860024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.082142
|
||
|
||
Printed all double excitations greater than 0.182353
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.217278
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219298 5.967395
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.219298
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.219287 5.967115
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.142457890948236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8810 %
|
||
|
||
Double Excitation Contribution : 21.1190 %
|
||
|
||
||T1||/||T2|| : 1.9326
|
||
|
||
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 | | 0.877345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.414910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.177630
|
||
|
||
Printed all double excitations greater than 0.091911
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.685545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2019170161 5.4944415048
|
||
2 0.5331687706 14.5082602668
|
||
3 0.6740869801 18.3428398063
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -199.159828334285407
|
||
@@ 7 2 -198.828576579782151
|
||
@@ 7 3 -198.687658370333537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1634 % / 4.3827 %
|
||
|
||
||T1||/||T2|| : 4.5822
|
||
|
||
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 | | 0.962598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.185198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195401
|
||
|
||
|
||
Printed all double excitations greater than 0.042643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.0817 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5562 % / 65.3621 %
|
||
|
||
||T1||/||T2|| : 0.6873
|
||
|
||
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 | | -0.156696 |
|
||
| 5 3 | 1 1 | 39 | | 0.522785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.766722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.113281
|
||
|
||
|
||
Printed all double excitations greater than 0.164825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6946 % / 1.9287 %
|
||
|
||
||T1||/||T2|| : 6.0927
|
||
|
||
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 | | 0.964757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083403 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059352 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.197359
|
||
|
||
|
||
Printed all double excitations greater than 0.032393
|
||
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= 0.674087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.201962 5.495678
|
||
2 0.533538 14.518314
|
||
3 0.674072 18.342442
|
||
|
||
Converged root to diff. 0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -198.687672977308750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1633 % / 4.3752 %
|
||
|
||
||T1||/||T2|| : 4.5862
|
||
|
||
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 | | 0.962641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.185006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195409
|
||
|
||
|
||
Printed all double excitations greater than 0.042608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 32.0664 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5566 % / 65.3770 %
|
||
|
||
||T1||/||T2|| : 0.6870
|
||
|
||
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 | | -0.156875 |
|
||
| 5 3 | 1 1 | 39 | | 0.522567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.766785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
|
||
Printed all single excitations greater than 0.113254
|
||
|
||
|
||
Printed all double excitations greater than 0.164844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6936 % / 1.9269 %
|
||
|
||
||T1||/||T2|| : 6.0960
|
||
|
||
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 | | 0.964783 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.083353 |
|
||
| 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.059305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.197362
|
||
|
||
|
||
Printed all double excitations greater than 0.032376
|
||
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= 0.533538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202507 5.510504
|
||
2 0.537932 14.637887
|
||
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= 0.537932
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202496 5.510201
|
||
2 0.537801 14.634315
|
||
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= 0.537801
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.202496 5.510207
|
||
2 0.537805 14.634418
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -198.823940350851757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5475 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1632 % / 4.2893 %
|
||
|
||
||T1||/||T2|| : 4.6324
|
||
|
||
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 | | 0.963116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.182851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.195497
|
||
|
||
|
||
Printed all double excitations greater than 0.042202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.9111 %
|
||
|
||
Double Excitation Contribution (+/-): 2.5547 % / 65.5342 %
|
||
|
||
||T1||/||T2|| : 0.6846
|
||
|
||
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 | | -0.159655 |
|
||
| 5 3 | 1 1 | 39 | | 0.519953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.767425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
|
||
Printed all single excitations greater than 0.112980
|
||
|
||
|
||
Printed all double excitations greater than 0.165032
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.202496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203689 5.542648
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.203689
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.203689 5.542656
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -199.158056500146415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5427 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7247 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 4.1123 %
|
||
|
||
||T1||/||T2|| : 4.7318
|
||
|
||
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 | | 0.964092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.178314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
|
||
Printed all single excitations greater than 0.195678
|
||
|
||
|
||
Printed all double excitations greater than 0.041354
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 50936
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.795576
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3195953621 8.6966321894
|
||
2 0.6574006351 17.8887812610
|
||
3 0.7932438206 21.5852623732
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.042149988342118
|
||
@@ 8 2 -198.704344715348896
|
||
@@ 8 3 -198.568501529875277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0664 %
|
||
|
||
Double Excitation Contribution : 99.9336 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.014374 |
|
||
| 3 6 | 1 1 | 55 | | 0.014374 |
|
||
| 6 3 | 1 1 | 32 | | 0.008288 |
|
||
| 7 2 | 1 1 | 17 | | -0.008288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692277 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.005153
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4260 %
|
||
|
||
Double Excitation Contribution : 99.5740 %
|
||
|
||
||T1||/||T2|| : 0.0654
|
||
|
||
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 | | -0.041721 |
|
||
| 3 6 | 1 1 | 55 | | -0.041721 |
|
||
| 6 3 | 1 1 | 32 | | -0.016307 |
|
||
| 7 2 | 1 1 | 17 | | -0.016307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.685020 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.685020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.013054
|
||
|
||
Printed all double excitations greater than 0.199574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1453 %
|
||
|
||
Double Excitation Contribution : 7.8547 %
|
||
|
||
||T1||/||T2|| : 3.4251
|
||
|
||
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 | | 0.673406 |
|
||
| 3 6 | 1 1 | 55 | | 0.673406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123577 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.191985
|
||
|
||
Printed all double excitations greater than 0.056052
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.793244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.319658 8.698349
|
||
2 0.657575 17.893538
|
||
3 0.793244 21.585258
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.568501705554723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0664 %
|
||
|
||
Double Excitation Contribution : 99.9336 %
|
||
|
||
||T1||/||T2|| : 0.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.014374 |
|
||
| 3 6 | 1 1 | 55 | | 0.014374 |
|
||
| 6 3 | 1 1 | 32 | | 0.008288 |
|
||
| 7 2 | 1 1 | 17 | | -0.008288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692277 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692277 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.005153
|
||
|
||
Printed all double excitations greater than 0.199934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4274 %
|
||
|
||
Double Excitation Contribution : 99.5726 %
|
||
|
||
||T1||/||T2|| : 0.0655
|
||
|
||
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 | | -0.041798 |
|
||
| 3 6 | 1 1 | 55 | | -0.041798 |
|
||
| 6 3 | 1 1 | 32 | | -0.016318 |
|
||
| 7 2 | 1 1 | 17 | | -0.016318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.685005 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.685005 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.013075
|
||
|
||
Printed all double excitations greater than 0.199572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1467 %
|
||
|
||
Double Excitation Contribution : 7.8533 %
|
||
|
||
||T1||/||T2|| : 3.4254
|
||
|
||
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 | | 0.673412 |
|
||
| 3 6 | 1 1 | 55 | | 0.673412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.123561 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.123561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.191986
|
||
|
||
Printed all double excitations greater than 0.056047
|
||
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= 0.657575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323229 8.795504
|
||
2 0.667253 18.156880
|
||
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= 0.667253
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322981 8.788753
|
||
2 0.666593 18.138929
|
||
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= 0.666593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322998 8.789214
|
||
2 0.666639 18.140159
|
||
|
||
Converged root to diff. -0.000045 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.695106748119287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0682 %
|
||
|
||
Double Excitation Contribution : 99.9318 %
|
||
|
||
||T1||/||T2|| : 0.0261
|
||
|
||
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 | | -0.014635 |
|
||
| 3 6 | 1 1 | 55 | | 0.014635 |
|
||
| 6 3 | 1 1 | 32 | | 0.008376 |
|
||
| 7 2 | 1 1 | 17 | | -0.008376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692206 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.005224
|
||
|
||
Printed all double excitations greater than 0.199932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5081 %
|
||
|
||
Double Excitation Contribution : 99.4919 %
|
||
|
||
||T1||/||T2|| : 0.0715
|
||
|
||
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 | | -0.045971 |
|
||
| 3 6 | 1 1 | 55 | | -0.045971 |
|
||
| 6 3 | 1 1 | 32 | | -0.017239 |
|
||
| 7 2 | 1 1 | 17 | | -0.017239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.683956 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.014256
|
||
|
||
Printed all double excitations greater than 0.199491
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.322998
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331257 9.013963
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.331257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331071 9.008895
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.331071
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.331075 9.009010
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.030670318664392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0726 %
|
||
|
||
Double Excitation Contribution : 99.9274 %
|
||
|
||
||T1||/||T2|| : 0.0270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 70 | | -0.015232 |
|
||
| 3 6 | 1 1 | 55 | | 0.015232 |
|
||
| 6 3 | 1 1 | 32 | | 0.008582 |
|
||
| 7 2 | 1 1 | 17 | | -0.008582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.692055 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | 0.692055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.005389
|
||
|
||
Printed all double excitations greater than 0.199927
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101788
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.793501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3223106123 8.7705179068
|
||
2 0.5683023176 15.4642927113
|
||
3 0.7777875858 21.1646768318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -199.039434738107303
|
||
@@ 8 2 -198.793443032840145
|
||
@@ 8 3 -198.583957764595937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0972 % / 99.6308 %
|
||
|
||
||T1||/||T2|| : 0.0522
|
||
|
||
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 | | -0.029390 |
|
||
| 3 6 | 1 1 | 55 | | -0.029390 |
|
||
| 6 3 | 1 1 | 32 | | 0.016355 |
|
||
| 7 2 | 1 1 | 17 | | 0.016355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691266 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.010431
|
||
|
||
|
||
Printed all double excitations greater than 0.199728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6621 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1121 % / 99.2258 %
|
||
|
||
||T1||/||T2|| : 0.0816
|
||
|
||
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 | | -0.048298 |
|
||
| 3 6 | 1 1 | 55 | | 0.048298 |
|
||
| 6 3 | 1 1 | 32 | | -0.024220 |
|
||
| 7 2 | 1 1 | 17 | | 0.024220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.684882 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.684882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
|
||
Printed all single excitations greater than 0.016274
|
||
|
||
|
||
Printed all double excitations greater than 0.199337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5224 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6344 % / 1.8433 %
|
||
|
||
||T1||/||T2|| : 6.2739
|
||
|
||
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 | | 0.687516 |
|
||
| 3 6 | 1 1 | 55 | | 0.687516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061813 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061813 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042916 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.197507
|
||
|
||
|
||
Printed all double excitations greater than 0.031481
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.777788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.322732 8.781977
|
||
2 0.569530 15.497711
|
||
3 0.777771 21.164221
|
||
|
||
Converged root to diff. 0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -198.583974500627050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0971 % / 99.6299 %
|
||
|
||
||T1||/||T2|| : 0.0523
|
||
|
||
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 | | -0.029456 |
|
||
| 3 6 | 1 1 | 55 | | -0.029456 |
|
||
| 6 3 | 1 1 | 32 | | 0.016378 |
|
||
| 7 2 | 1 1 | 17 | | 0.016378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691259 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.010450
|
||
|
||
|
||
Printed all double excitations greater than 0.199727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.6719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1120 % / 99.2161 %
|
||
|
||
||T1||/||T2|| : 0.0822
|
||
|
||
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 | | -0.048710 |
|
||
| 3 6 | 1 1 | 55 | | 0.048710 |
|
||
| 6 3 | 1 1 | 32 | | -0.024370 |
|
||
| 7 2 | 1 1 | 17 | | 0.024370 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.684746 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.684746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.016394
|
||
|
||
|
||
Printed all double excitations greater than 0.199327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6333 % / 1.8405 %
|
||
|
||
||T1||/||T2|| : 6.2788
|
||
|
||
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 | | 0.687540 |
|
||
| 3 6 | 1 1 | 55 | | 0.687540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.061760 |
|
||
| 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.061760 |
|
||
| 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042877 |
|
||
| 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9781
|
||
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
|
||
Printed all double excitations greater than 0.031457
|
||
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= 0.569530
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.328067 8.927144
|
||
2 0.584563 15.906768
|
||
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= 0.584563
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327696 8.917064
|
||
2 0.583550 15.879208
|
||
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= 0.583550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.327721 8.917742
|
||
2 0.583618 15.881060
|
||
|
||
Converged root to diff. -0.000068 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -198.778127098290128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0964 % / 99.6195 %
|
||
|
||
||T1||/||T2|| : 0.0534
|
||
|
||
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 | | -0.030228 |
|
||
| 3 6 | 1 1 | 55 | | -0.030228 |
|
||
| 6 3 | 1 1 | 32 | | 0.016624 |
|
||
| 7 2 | 1 1 | 17 | | 0.016624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.691127 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.691127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.010660
|
||
|
||
|
||
Printed all double excitations greater than 0.199716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8083 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 99.0799 %
|
||
|
||
||T1||/||T2|| : 0.0903
|
||
|
||
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 | | -0.054290 |
|
||
| 3 6 | 1 1 | 55 | | 0.054290 |
|
||
| 6 3 | 1 1 | 32 | | -0.026069 |
|
||
| 7 2 | 1 1 | 17 | | 0.026069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.683150 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.683150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.017981
|
||
|
||
|
||
Printed all double excitations greater than 0.199190
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.327721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333743 9.081605
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333608 9.077944
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.333608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.333611 9.078026
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -199.028134036712231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2969 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0957 % / 99.6074 %
|
||
|
||
||T1||/||T2|| : 0.0546
|
||
|
||
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 | | -0.031090 |
|
||
| 3 6 | 1 1 | 55 | | -0.031090 |
|
||
| 6 3 | 1 1 | 32 | | 0.016917 |
|
||
| 7 2 | 1 1 | 17 | | 0.016917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.690991 |
|
||
| 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | -0.690991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.010898
|
||
|
||
|
||
Printed all double excitations greater than 0.199703
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.7566755134
|
||
Total MP2 energy: -199.3389130239
|
||
Total CC2 energy: -199.3488973343
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.8731504 | 23.75963 | 191634.369 | 93.30 |
|
||
| ^1Ag | 2 | 0.8736111 | 23.77217 | 191735.482 | 93.62 |
|
||
| ^1Ag | 3 | 0.8888012 | 24.18551 | 195069.311 | 93.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8202330 | 22.31967 | 180020.326 | 98.56 |
|
||
| ^3Ag | 2 | 0.8541871 | 23.24361 | 187472.399 | 98.72 |
|
||
| ^3Ag | 3 | 0.8552619 | 23.27286 | 187708.280 | 98.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1458061 | 3.96759 | 32000.747 | 94.92 |
|
||
| ^1B3u | 2 | 0.7438231 | 20.24046 | 163250.308 | 92.90 |
|
||
| ^1B3u | 3 | 0.7743949 | 21.07236 | 169960.031 | 92.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.1026591 | 2.79350 | 22531.073 | 98.62 |
|
||
| ^3B3u | 2 | 0.7285152 | 19.82391 | 159890.608 | 98.03 |
|
||
| ^3B3u | 3 | 0.7590558 | 20.65496 | 166593.487 | 96.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1458061 | 3.96759 | 32000.747 | 94.92 |
|
||
| ^1B2u | 2 | 0.7438231 | 20.24046 | 163250.308 | 92.90 |
|
||
| ^1B2u | 3 | 0.7743949 | 21.07236 | 169960.031 | 92.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.1026591 | 2.79350 | 22531.073 | 98.62 |
|
||
| ^3B2u | 2 | 0.7285152 | 19.82391 | 159890.608 | 98.03 |
|
||
| ^3B2u | 3 | 0.7590558 | 20.65496 | 166593.487 | 96.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.8731503 | 23.75963 | 191634.349 | 92.74 |
|
||
| ^1B1g | 2 | 0.8746176 | 23.79956 | 191956.372 | 93.25 |
|
||
| ^1B1g | 3 | 0.8978261 | 24.43109 | 197050.050 | 93.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.8552617 | 23.27285 | 187708.238 | 98.00 |
|
||
| ^3B1g | 2 | 0.8744844 | 23.79593 | 191927.148 | 97.15 |
|
||
| ^3B1g | 3 | 0.8920805 | 24.27474 | 195789.029 | 96.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5184211 | 14.10696 | 113780.284 | 96.57 |
|
||
| ^1B1u | 2 | 0.7740420 | 21.06275 | 169882.573 | 93.85 |
|
||
| ^1B1u | 3 | 0.8303990 | 22.59631 | 182251.511 | 92.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2173946 | 5.91561 | 47712.609 | 99.51 |
|
||
| ^3B1u | 2 | 0.7403474 | 20.14588 | 162487.472 | 97.99 |
|
||
| ^3B1u | 3 | 0.7613742 | 20.71805 | 167102.324 | 97.70 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2518765 | 6.85391 | 55280.494 | 93.43 |
|
||
| ^1B2g | 2 | 0.6690991 | 18.20711 | 146850.284 | 93.61 |
|
||
| ^1B2g | 3 | 0.8431755 | 22.94397 | 185055.626 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2194910 | 5.97265 | 48172.706 | 98.40 |
|
||
| ^3B2g | 2 | 0.6566502 | 17.86836 | 144118.056 | 97.60 |
|
||
| ^3B2g | 3 | 0.8339834 | 22.69384 | 183038.191 | 97.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2518765 | 6.85391 | 55280.494 | 93.43 |
|
||
| ^1B3g | 2 | 0.6690991 | 18.20711 | 146850.284 | 93.61 |
|
||
| ^1B3g | 3 | 0.8431755 | 22.94397 | 185055.626 | 92.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2194910 | 5.97265 | 48172.706 | 98.40 |
|
||
| ^3B3g | 2 | 0.6566502 | 17.86836 | 144118.056 | 97.60 |
|
||
| ^3B3g | 3 | 0.8339834 | 22.69384 | 183038.191 | 97.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7740423 | 21.06276 | 169882.648 | 93.85 |
|
||
| ^1Au | 2 | 0.7756095 | 21.10541 | 170226.617 | 94.02 |
|
||
| ^1Au | 3 | 0.9959227 | 27.10044 | 218579.769 | 92.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7613764 | 20.71811 | 167102.808 | 97.70 |
|
||
| ^3Au | 2 | 0.7757509 | 21.10926 | 170257.649 | 97.49 |
|
||
| ^3Au | 3 | 0.9876061 | 26.87413 | 216754.487 | 96.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.4757468965
|
||
2 ^1Ag -198.4752861914
|
||
3 ^1Ag -198.4600961461
|
||
1 ^3Ag -198.5286643693
|
||
2 ^3Ag -198.4947102266
|
||
3 ^3Ag -198.4936354751
|
||
1 ^1B3u -199.2030911999
|
||
2 ^1B3u -198.6050741936
|
||
3 ^1B3u -198.5745024450
|
||
1 ^3B3u -199.2462382109
|
||
2 ^3B3u -198.6203821143
|
||
3 ^3B3u -198.5898415514
|
||
1 ^1B2u -199.2030911999
|
||
2 ^1B2u -198.6050741936
|
||
3 ^1B2u -198.5745024450
|
||
1 ^3B2u -199.2462382109
|
||
2 ^3B2u -198.6203821143
|
||
3 ^3B2u -198.5898415514
|
||
1 ^1B1g -198.4757469874
|
||
2 ^1B1g -198.4742797407
|
||
3 ^1B1g -198.4510712366
|
||
1 ^3B1g -198.4936356645
|
||
2 ^3B1g -198.4744128973
|
||
3 ^3B1g -198.4568168709
|
||
1 ^1B1u -198.8304762096
|
||
2 ^1B1u -198.5748553690
|
||
3 ^1B1u -198.5184983413
|
||
1 ^3B1u -199.1315026901
|
||
2 ^3B1u -198.6085499326
|
||
3 ^3B1u -198.5875231193
|
||
1 ^1B2g -199.0970208682
|
||
2 ^1B2g -198.6797982025
|
||
3 ^1B2g -198.5057218523
|
||
1 ^3B2g -199.1294063323
|
||
2 ^3B2g -198.6922471508
|
||
3 ^3B2g -198.5149139658
|
||
1 ^1B3g -199.0970208682
|
||
2 ^1B3g -198.6797982025
|
||
3 ^1B3g -198.5057218523
|
||
1 ^3B3g -199.1294063323
|
||
2 ^3B3g -198.6922471508
|
||
3 ^3B3g -198.5149139658
|
||
1 ^1Au -198.5748550297
|
||
2 ^1Au -198.5732877894
|
||
3 ^1Au -198.3529746162
|
||
1 ^3Au -198.5875209113
|
||
2 ^3Au -198.5731463985
|
||
3 ^3Au -198.3612912140
|
||
|
||
|
||
Total SCF energy: -198.7566755134
|
||
Total RSTAR energy: -199.3488973343
|
||
Total CCSD energy: -199.3378902378
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.4465587 | 12.15148 | 98008.301 | 0.21 |
|
||
| ^1Ag | 2 | 0.4520393 | 12.30062 | 99211.161 | 0.39 |
|
||
| ^1Ag | 3 | 0.8254555 | 22.46179 | 181166.550 | 47.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8201311 | 22.31690 | 179997.962 | 98.55 |
|
||
| ^3Ag | 2 | 0.8461805 | 23.02574 | 185715.144 | 98.31 |
|
||
| ^3Ag | 3 | 0.8613264 | 23.43788 | 189039.298 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1406189 | 3.82643 | 30862.278 | 92.36 |
|
||
| ^1B3u | 2 | 0.7636166 | 20.77906 | 167594.468 | 94.89 |
|
||
| ^1B3u | 3 | 0.8071948 | 21.96489 | 177158.785 | 90.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0988635 | 2.69021 | 21698.038 | 98.30 |
|
||
| ^3B3u | 2 | 0.7379402 | 20.08037 | 161959.144 | 98.23 |
|
||
| ^3B3u | 3 | 0.7874093 | 21.42650 | 172816.368 | 63.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1406189 | 3.82643 | 30862.278 | 92.36 |
|
||
| ^1B2u | 2 | 0.7636166 | 20.77906 | 167594.468 | 94.89 |
|
||
| ^1B2u | 3 | 0.8071948 | 21.96489 | 177158.785 | 90.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0988635 | 2.69021 | 21698.038 | 98.30 |
|
||
| ^3B2u | 2 | 0.7379402 | 20.08037 | 161959.144 | 98.23 |
|
||
| ^3B2u | 3 | 0.7874093 | 21.42650 | 172816.368 | 63.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.4465592 | 12.15149 | 98008.405 | 0.11 |
|
||
| ^1B1g | 2 | 0.8845844 | 24.07077 | 194143.832 | 93.03 |
|
||
| ^1B1g | 3 | 0.8864301 | 24.12099 | 194548.917 | 94.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.4370350 | 11.89233 | 95918.092 | 0.40 |
|
||
| ^3B1g | 2 | 0.8613243 | 23.43783 | 189038.841 | 98.43 |
|
||
| ^3B1g | 3 | 0.8684566 | 23.63191 | 190604.187 | 71.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5159038 | 14.03846 | 113227.787 | 94.82 |
|
||
| ^1B1u | 2 | 0.7931795 | 21.58351 | 174082.781 | 94.53 |
|
||
| ^1B1u | 3 | 0.8620680 | 23.45806 | 189202.061 | 92.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2007952 | 5.46392 | 44069.452 | 99.46 |
|
||
| ^3B1u | 2 | 0.4751150 | 12.92854 | 104275.697 | 0.67 |
|
||
| ^3B1u | 3 | 0.4769257 | 12.97781 | 104673.086 | 0.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2340125 | 6.36780 | 51359.812 | 86.94 |
|
||
| ^1B2g | 2 | 0.6912965 | 18.81114 | 151722.049 | 94.48 |
|
||
| ^1B2g | 3 | 0.7558803 | 20.56855 | 165896.552 | 14.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2111469 | 5.74560 | 46341.381 | 97.48 |
|
||
| ^3B2g | 2 | 0.6733381 | 18.32246 | 147780.626 | 92.10 |
|
||
| ^3B2g | 3 | 0.6855450 | 18.65463 | 150459.743 | 39.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2340125 | 6.36780 | 51359.812 | 86.94 |
|
||
| ^1B3g | 2 | 0.6912965 | 18.81114 | 151722.049 | 94.48 |
|
||
| ^1B3g | 3 | 0.7558803 | 20.56855 | 165896.552 | 14.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2111469 | 5.74560 | 46341.381 | 97.48 |
|
||
| ^3B3g | 2 | 0.6733381 | 18.32246 | 147780.626 | 92.10 |
|
||
| ^3B3g | 3 | 0.6855450 | 18.65463 | 150459.743 | 39.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4727368 | 12.86382 | 103753.734 | 0.16 |
|
||
| ^1Au | 2 | 0.7931789 | 21.58350 | 174082.649 | 94.53 |
|
||
| ^1Au | 3 | 0.7955756 | 21.64871 | 174608.653 | 94.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.4751152 | 12.92854 | 104275.742 | 0.67 |
|
||
| ^3Au | 2 | 0.7781708 | 21.17510 | 170788.744 | 98.31 |
|
||
| ^3Au | 3 | 0.7935012 | 21.59227 | 174153.391 | 97.73 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -198.8913315549
|
||
2 ^1Ag -198.8858509224
|
||
3 ^1Ag -198.5124346917
|
||
1 ^3Ag -198.5177591690
|
||
2 ^3Ag -198.4917097703
|
||
3 ^3Ag -198.4765638105
|
||
1 ^1B3u -199.1972713528
|
||
2 ^1B3u -198.5742736461
|
||
3 ^1B3u -198.5306954148
|
||
1 ^3B3u -199.2390267004
|
||
2 ^3B3u -198.5999500736
|
||
3 ^3B3u -198.5504809210
|
||
1 ^1B2u -199.1972713528
|
||
2 ^1B2u -198.5742736461
|
||
3 ^1B2u -198.5306954148
|
||
1 ^3B2u -199.2390267004
|
||
2 ^3B2u -198.5999500736
|
||
3 ^3B2u -198.5504809210
|
||
1 ^1B1g -198.8913310825
|
||
2 ^1B1g -198.4533058434
|
||
3 ^1B1g -198.4514601402
|
||
1 ^3B1g -198.9008552493
|
||
2 ^3B1g -198.4765658958
|
||
3 ^3B1g -198.4694336543
|
||
1 ^1B1u -198.8219864754
|
||
2 ^1B1u -198.5447107204
|
||
3 ^1B1u -198.4758222107
|
||
1 ^3B1u -199.1370950384
|
||
2 ^3B1u -198.8627752009
|
||
3 ^3B1u -198.8609645638
|
||
1 ^1B2g -199.1038777139
|
||
2 ^1B2g -198.6465937103
|
||
3 ^1B2g -198.5820099248
|
||
1 ^3B2g -199.1267433699
|
||
2 ^3B2g -198.6645521559
|
||
3 ^3B2g -198.6523451981
|
||
1 ^1B3g -199.1038777139
|
||
2 ^1B3g -198.6465937103
|
||
3 ^1B3g -198.5820099248
|
||
1 ^3B3g -199.1267433699
|
||
2 ^3B3g -198.6645521559
|
||
3 ^3B3g -198.6523451981
|
||
1 ^1Au -198.8651534391
|
||
2 ^1Au -198.5447113218
|
||
3 ^1Au -198.5423146703
|
||
1 ^3Au -198.8627749927
|
||
2 ^3Au -198.5597194563
|
||
3 ^3Au -198.5443889957
|
||
|
||
|
||
Total SCF energy: -198.7566755134
|
||
Total RSTAR energy: -199.3378902378
|
||
Total CC3 energy: -199.3617453504
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.2981604 | 8.11336 | 65438.638 | 0.11 |
|
||
| ^1Ag | 2 | 0.3075181 | 8.36799 | 67492.432 | 0.22 |
|
||
| ^1Ag | 3 | 0.6964044 | 18.95013 | 152843.088 | 18.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.8189278 | 22.28416 | 179733.882 | 97.47 |
|
||
| ^3Ag | 2 | 0.8403984 | 22.86840 | 184446.120 | 95.21 |
|
||
| ^3Ag | 3 | 0.8577005 | 23.33922 | 188243.490 | 15.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.1368000 | 3.72252 | 30024.122 | 89.36 |
|
||
| ^1B3u | 2 | 0.6990110 | 19.02106 | 153415.179 | 7.40 |
|
||
| ^1B3u | 3 | 0.7610634 | 20.70959 | 167034.112 | 92.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.0983709 | 2.67681 | 21589.926 | 97.73 |
|
||
| ^3B3u | 2 | 0.6398916 | 17.41234 | 140439.968 | 15.04 |
|
||
| ^3B3u | 3 | 0.7350249 | 20.00104 | 161319.309 | 97.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.1368000 | 3.72252 | 30024.122 | 89.36 |
|
||
| ^1B2u | 2 | 0.6990110 | 19.02106 | 153415.179 | 7.40 |
|
||
| ^1B2u | 3 | 0.7610634 | 20.70959 | 167034.112 | 92.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.0983709 | 2.67681 | 21589.926 | 97.73 |
|
||
| ^3B2u | 2 | 0.6398916 | 17.41234 | 140439.968 | 15.04 |
|
||
| ^3B2u | 3 | 0.7350249 | 20.00104 | 161319.309 | 97.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.2981612 | 8.11338 | 65438.828 | 0.06 |
|
||
| ^1B1g | 2 | 0.7050473 | 19.18531 | 154739.999 | 0.39 |
|
||
| ^1B1g | 3 | 0.8836210 | 24.04455 | 193932.382 | 90.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.2841901 | 7.73321 | 62372.510 | 0.21 |
|
||
| ^3B1g | 2 | 0.6327790 | 17.21879 | 138878.934 | 0.86 |
|
||
| ^3B1g | 3 | 0.8538879 | 23.23547 | 187406.725 | 1.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5027191 | 13.67968 | 110334.097 | 92.84 |
|
||
| ^1B1u | 2 | 0.6666369 | 18.14011 | 146309.890 | 0.51 |
|
||
| ^1B1u | 3 | 0.7269933 | 19.78249 | 159556.577 | 5.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.2080414 | 5.66109 | 45659.808 | 99.38 |
|
||
| ^3B1u | 2 | 0.3336120 | 9.07804 | 73219.364 | 0.30 |
|
||
| ^3B1u | 3 | 0.3357587 | 9.13646 | 73690.506 | 0.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.2192875 | 5.96712 | 48128.034 | 78.88 |
|
||
| ^1B2g | 2 | 0.6168657 | 16.78577 | 135386.360 | 16.87 |
|
||
| ^1B2g | 3 | 0.6895844 | 18.76455 | 151346.289 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.2036889 | 5.54266 | 44704.535 | 95.72 |
|
||
| ^3B2g | 2 | 0.5378050 | 14.63442 | 118034.553 | 31.91 |
|
||
| ^3B2g | 3 | 0.6740724 | 18.34244 | 147941.784 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.2192875 | 5.96712 | 48128.034 | 78.88 |
|
||
| ^1B3g | 2 | 0.6168657 | 16.78577 | 135386.360 | 16.87 |
|
||
| ^1B3g | 3 | 0.6895844 | 18.76455 | 151346.289 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.2036889 | 5.54266 | 44704.535 | 95.72 |
|
||
| ^3B3g | 2 | 0.5378050 | 14.63442 | 118034.553 | 31.91 |
|
||
| ^3B3g | 3 | 0.6740724 | 18.34244 | 147941.784 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3310750 | 9.00901 | 72662.570 | 0.07 |
|
||
| ^1Au | 2 | 0.6666386 | 18.14016 | 146310.260 | 0.51 |
|
||
| ^1Au | 3 | 0.7932436 | 21.58526 | 174096.855 | 92.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3336113 | 9.07803 | 73219.219 | 0.30 |
|
||
| ^3Au | 2 | 0.5836183 | 15.88106 | 128089.400 | 0.81 |
|
||
| ^3Au | 3 | 0.7777708 | 21.16422 | 170700.969 | 97.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -199.0635849745
|
||
2 ^1Ag -199.0542272009
|
||
3 ^1Ag -198.6653409951
|
||
1 ^3Ag -198.5428175187
|
||
2 ^3Ag -198.5213469860
|
||
3 ^3Ag -198.5040448923
|
||
1 ^1B3u -199.2249453847
|
||
2 ^1B3u -198.6627343574
|
||
3 ^1B3u -198.6006819318
|
||
1 ^3B3u -199.2633744107
|
||
2 ^3B3u -198.7218537664
|
||
3 ^3B3u -198.6267204902
|
||
1 ^1B2u -199.2249453847
|
||
2 ^1B2u -198.6627343574
|
||
3 ^1B2u -198.6006819318
|
||
1 ^3B2u -199.2633744107
|
||
2 ^3B2u -198.7218537664
|
||
3 ^3B2u -198.6267204902
|
||
1 ^1B1g -199.0635841092
|
||
2 ^1B1g -198.6566980317
|
||
3 ^1B1g -198.4781243944
|
||
1 ^3B1g -199.0775552802
|
||
2 ^3B1g -198.7289663626
|
||
3 ^3B1g -198.5078574762
|
||
1 ^1B1u -198.8590262113
|
||
2 ^1B1u -198.6951084369
|
||
3 ^1B1u -198.6347520866
|
||
1 ^3B1u -199.1537039548
|
||
2 ^3B1u -199.0281333774
|
||
3 ^3B1u -199.0259866967
|
||
1 ^1B2g -199.1424578909
|
||
2 ^1B2g -198.7448796989
|
||
3 ^1B2g -198.6721609142
|
||
1 ^3B2g -199.1580565001
|
||
2 ^3B2g -198.8239403509
|
||
3 ^3B2g -198.6876729773
|
||
1 ^1B3g -199.1424578909
|
||
2 ^1B3g -198.7448796989
|
||
3 ^1B3g -198.6721609142
|
||
1 ^3B3g -199.1580565001
|
||
2 ^3B3g -198.8239403509
|
||
3 ^3B3g -198.6876729773
|
||
1 ^1Au -199.0306703187
|
||
2 ^1Au -198.6951067481
|
||
3 ^1Au -198.5685017056
|
||
1 ^3Au -199.0281340367
|
||
2 ^3Au -198.7781270983
|
||
3 ^3Au -198.5839745006
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 118914.638 29890.872
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 17:37:08 2020
|
||
Host name : nazare034.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 33 hours 1 minute 58 seconds
|
||
Total wall time used in DALTON: 8 hours 18 minutes 12 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 17:37:08 2020
|
||
Host name : nazare034.cluster
|