11653 lines
603 KiB
Plaintext
11653 lines
603 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,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
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) : Wed Jan 22 19:14:35 2020
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Host name : nazare070.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/HCl/QZ
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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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||
|
||
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
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
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||
H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 2.300
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||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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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 = 1 :
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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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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
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||
--------------------------------------
|
||
|
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Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.06443056 Isotope 1
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1 : 0.00000000 0.00000000 -2.23556944 Isotope 1
|
||
|
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The following elements were found: X Y
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||
|
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|
||
SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2355694403
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0644305597
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.451120 0.000000 1.000000 0.000000
|
||
IC 1.451120 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 348268.19 MHz ( 11.616976 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 7.391304347826 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.14024993 -2.89822604 -9.66744146
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 1.89 seconds
|
||
Total CPU time used in HERMIT: 2.22 seconds
|
||
Total wall time used in HERMIT: 0.57 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884373 -10.689213 -8.073058 -2.504911 -0.694793
|
||
-0.278005 -0.222224 -0.110989 -0.018582
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
||
Host name : nazare070.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 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 0.81 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -460.006202609 1.62D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003506
|
||
@ MULPOP H 0.12; Cl -0.12;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.102338769 3.15D-01 -9.61D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.998863
|
||
@ MULPOP H 0.16; Cl -0.16;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.108972451 8.91D-02 -6.63D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.000084
|
||
@ MULPOP H 0.17; Cl -0.17;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.109708036 2.43D-02 -7.36D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.999753
|
||
@ MULPOP H 0.18; Cl -0.18;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.109806226 5.20D-03 -9.82D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.999789
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.109811007 1.07D-03 -4.78D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.999792
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.109811193 3.00D-04 -1.86D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.999794
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.109811208 7.85D-05 -1.50D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.999793
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.109811209 8.25D-06 -7.95D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.999793
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -460.109811209 8.07D-07 -6.71D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -460.109811208963 8.07D-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 : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.84533992 -10.57228187 -8.03970436 -1.12839609 -0.63762052
|
||
0.10829774 0.24658190 0.26335990 0.41862723 0.51552793
|
||
0.71093175 0.93951424 1.07075891 1.08326552 1.47382975
|
||
1.51025628 1.54858475 1.57693250 2.17733457 2.26446056
|
||
2.36996271 2.43835836 2.66358186 3.15423864 3.93729282
|
||
|
||
2 B1 -8.03760690 -0.47825129 0.29918517 0.43762141 0.81158541
|
||
1.14031807 1.39754320 1.55566271 1.77301111 2.09571182
|
||
2.31363781 3.04939771 3.89651809 3.96164598 4.29478111
|
||
4.36527819 4.58997641 5.04761636 6.13113980 6.19142729
|
||
8.35006238 8.68002610
|
||
|
||
3 B2 -8.03760690 -0.47825129 0.29918517 0.43762141 0.81158541
|
||
1.14031807 1.39754320 1.55566271 1.77301111 2.09571182
|
||
2.31363781 3.04939771 3.89651809 3.96164598 4.29478111
|
||
4.36527819 4.58997641 5.04761636 6.13113980 6.19142729
|
||
8.35006238 8.68002610
|
||
|
||
4 A2 0.51552793 1.47382975 1.51025628 2.36996271 3.93729282
|
||
4.00845585 4.10515530 4.34101953 6.91162755 8.23718101
|
||
8.71120320
|
||
|
||
E(LUMO) : 0.10829774 au (symmetry 1)
|
||
- E(HOMO) : -0.47825129 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.58654903 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.363 0.369
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.109811208963
|
||
@ Nuclear repulsion: 7.391304347826
|
||
@ Electronic energy: -467.501115556789
|
||
|
||
@ Final gradient norm: 0.000000806602
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0000 -0.0011 -0.0029 0.4430 0.6985 -0.3275 -0.1315
|
||
2 H :s 0.0002 0.0003 0.0011 -0.0226 -0.0299 -0.1243 0.3304
|
||
3 H :s 0.0002 0.0002 0.0035 -0.1503 -0.1322 0.1345 -1.6963
|
||
4 H :s 0.0000 0.0006 0.0008 -0.1209 -0.1591 -2.5873 0.6933
|
||
5 H :pz -0.0001 -0.0001 -0.0004 0.0052 0.0046 -0.0527 -0.0174
|
||
6 H :pz 0.0006 0.0002 0.0015 0.0119 0.0138 0.2022 0.1483
|
||
7 H :pz 0.0001 -0.0002 0.0010 0.0104 0.0076 -0.3766 0.0814
|
||
10 H :dzz -0.0000 -0.0001 -0.0001 0.0020 0.0019 -0.0034 0.0113
|
||
11 H :dxx 0.0000 0.0000 -0.0000 0.0017 -0.0012 -0.0476 0.1101
|
||
12 H :dyy 0.0000 0.0000 -0.0000 0.0017 -0.0012 -0.0476 0.1101
|
||
13 H :dzz 0.0001 -0.0001 0.0003 0.0037 0.0017 -0.0779 0.1804
|
||
14 H :fxxz -0.0001 -0.0000 -0.0001 0.0000 -0.0002 -0.0225 -0.0045
|
||
15 H :fyyz -0.0001 -0.0000 -0.0001 0.0000 -0.0002 -0.0225 -0.0045
|
||
16 H :fzzz -0.0000 -0.0001 -0.0001 0.0005 0.0005 -0.0261 0.0003
|
||
17 Cl :s 1.0002 -0.0001 -0.0000 -0.0000 -0.0003 0.0004 -0.0036
|
||
18 Cl :s 0.0023 -1.0042 0.0017 -0.0059 -0.0097 0.0157 -0.0582
|
||
19 Cl :s 0.0059 -0.0133 -0.0076 0.9126 -0.3252 0.2823 0.0092
|
||
20 Cl :s 0.0012 0.0095 -0.0006 0.0235 0.0307 -0.2487 1.2090
|
||
21 Cl :s -0.0037 -0.0167 -0.0004 -0.0461 -0.0173 -0.5254 -0.8305
|
||
22 Cl :s -0.0015 0.0010 0.0018 -0.0486 -0.1974 3.5344 -2.5500
|
||
23 Cl :pz -0.0030 -0.0045 0.9889 0.0095 0.0160 0.1536 0.3780
|
||
24 Cl :pz -0.0101 -0.0254 -0.0354 -0.1027 -0.7549 0.2422 1.3594
|
||
25 Cl :pz 0.0059 0.0168 0.0224 -0.0063 -0.0145 -0.6792 -2.2995
|
||
26 Cl :pz 0.0060 0.0145 0.0255 0.0215 0.0347 0.7802 5.0466
|
||
27 Cl :pz 0.0023 0.0059 0.0075 0.0210 0.0689 -1.3360 -2.0413
|
||
28 Cl :dxx -0.0006 0.0030 0.0010 -0.0039 -0.0128 0.0041 0.0647
|
||
29 Cl :dyy -0.0006 0.0030 0.0010 -0.0039 -0.0128 0.0041 0.0647
|
||
30 Cl :dzz -0.0006 0.0007 -0.0008 0.0108 0.0288 -0.0249 -0.0263
|
||
31 Cl :dxx -0.0000 -0.0024 -0.0003 0.0077 0.0181 -0.0531 0.1333
|
||
32 Cl :dyy -0.0000 -0.0024 -0.0003 0.0077 0.0181 -0.0531 0.1333
|
||
33 Cl :dzz 0.0001 0.0041 0.0040 -0.0033 -0.0186 0.0215 0.1807
|
||
34 Cl :dxx -0.0000 0.0014 0.0002 0.0051 0.0073 -0.3150 0.5266
|
||
35 Cl :dyy -0.0000 0.0014 0.0002 0.0051 0.0073 -0.3150 0.5266
|
||
36 Cl :dzz -0.0001 0.0012 -0.0004 0.0094 0.0393 -0.1348 0.4614
|
||
37 Cl :fxxz -0.0003 -0.0009 -0.0015 0.0010 0.0023 -0.0031 -0.0291
|
||
38 Cl :fyyz -0.0003 -0.0009 -0.0015 0.0010 0.0023 -0.0031 -0.0291
|
||
40 Cl :fxxz -0.0001 -0.0003 -0.0010 0.0004 0.0023 -0.1299 -0.6296
|
||
41 Cl :fyyz -0.0001 -0.0003 -0.0010 0.0004 0.0023 -0.1299 -0.6296
|
||
42 Cl :fzzz -0.0001 -0.0003 -0.0009 -0.0024 -0.0048 -0.1682 -0.5956
|
||
43 Cl :g500 -0.0000 0.0006 0.0001 -0.0006 -0.0022 0.0012 0.0154
|
||
44 Cl :g500 -0.0000 0.0013 0.0002 -0.0012 -0.0044 0.0024 0.0309
|
||
45 Cl :g500 -0.0001 0.0006 -0.0002 0.0010 0.0022 -0.0085 0.0148
|
||
46 Cl :g500 -0.0000 0.0006 0.0001 -0.0006 -0.0022 0.0012 0.0154
|
||
47 Cl :g500 -0.0001 0.0006 -0.0002 0.0010 0.0022 -0.0085 0.0148
|
||
48 Cl :g500 -0.0000 -0.0000 -0.0004 0.0021 0.0053 -0.0054 -0.0117
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1792 0.2745 0.0000 -0.5792 0.2928 2.0374 0.2048
|
||
2 H :s -0.1332 -0.1191 -0.0000 -0.3122 0.2768 1.9118 0.0812
|
||
3 H :s -0.0420 -0.9585 -0.0000 2.7918 4.8290 0.9631 -11.2638
|
||
4 H :s 0.8005 -3.8600 -0.0000 -0.3554 -0.5889 0.8967 -2.6100
|
||
5 H :pz -0.0568 -0.1499 0.0000 -0.5078 -0.0739 -0.4259 -0.2682
|
||
6 H :pz 0.1738 0.5351 -0.0000 1.7613 0.3944 2.0526 0.8534
|
||
7 H :pz -0.5139 -1.1886 -0.0000 -1.2722 2.2400 2.3155 -6.2028
|
||
8 H :dxx -0.0030 -0.0051 -0.0002 -0.0078 0.0036 0.0196 -0.0038
|
||
9 H :dyy -0.0030 -0.0051 0.0002 -0.0078 0.0036 0.0196 -0.0038
|
||
10 H :dzz -0.0035 0.0042 -0.0000 -0.0168 0.0012 0.0359 0.0293
|
||
11 H :dxx -0.0464 -0.0289 -0.0012 -0.1231 0.0255 0.4652 0.1937
|
||
12 H :dyy -0.0464 -0.0289 0.0012 -0.1231 0.0255 0.4652 0.1937
|
||
13 H :dzz -0.0764 -0.0606 -0.0000 -0.2484 0.2128 0.8937 -0.2408
|
||
14 H :fxxz -0.0211 -0.0581 0.0003 -0.1825 -0.0248 -0.1474 -0.1084
|
||
15 H :fyyz -0.0211 -0.0581 -0.0003 -0.1825 -0.0248 -0.1474 -0.1084
|
||
16 H :fzzz -0.0233 -0.0599 0.0000 -0.2019 -0.0143 -0.1209 -0.1292
|
||
17 Cl :s -0.0122 0.0070 0.0000 -0.0039 0.0274 -0.0057 0.0144
|
||
18 Cl :s -0.2095 0.1173 0.0000 -0.0723 0.5213 -0.1217 0.2853
|
||
19 Cl :s -0.3875 0.0365 0.0000 -0.2591 1.9464 -0.5380 1.1211
|
||
20 Cl :s 4.0959 -3.0947 -0.0000 1.9200 -9.9223 3.1632 -7.8027
|
||
21 Cl :s -1.0386 -0.0725 0.0000 -0.9148 8.3238 -5.4297 12.0554
|
||
22 Cl :s -12.1579 14.1105 0.0000 -4.4412 14.3108 -5.6663 15.2073
|
||
23 Cl :pz 0.1001 0.6414 -0.0000 -0.1936 -0.1866 0.8096 0.5138
|
||
24 Cl :pz 0.6924 2.7307 -0.0000 -0.5761 -0.2332 2.8285 1.2529
|
||
25 Cl :pz -0.5954 -3.0791 0.0000 1.5327 1.9248 -5.1317 -3.4185
|
||
26 Cl :pz 0.8992 4.8912 -0.0000 -3.8731 -2.0936 14.2866 1.5007
|
||
27 Cl :pz 0.1214 -3.9081 0.0000 1.4027 0.7250 -0.6433 -3.3969
|
||
28 Cl :dxx 0.0946 -0.0842 -0.0681 0.0956 -0.2767 0.0247 -0.1640
|
||
29 Cl :dyy 0.0946 -0.0842 0.0681 0.0956 -0.2767 0.0247 -0.1640
|
||
30 Cl :dzz 0.1633 -0.0621 0.0000 -0.0881 -0.2343 0.1134 -0.1224
|
||
31 Cl :dxx 0.5643 -0.4334 -0.0525 0.2289 -1.3100 0.5390 -1.0756
|
||
32 Cl :dyy 0.5643 -0.4334 0.0525 0.2289 -1.3100 0.5390 -1.0756
|
||
33 Cl :dzz 0.5302 -0.3827 -0.0000 0.4683 -1.4778 0.0827 -0.9533
|
||
34 Cl :dxx 1.9565 -1.9490 -0.4870 1.1041 -3.4158 1.2642 -2.5912
|
||
35 Cl :dyy 1.9565 -1.9490 0.4870 1.1041 -3.4158 1.2642 -2.5912
|
||
36 Cl :dzz 2.2776 -1.2076 -0.0000 0.1469 -4.9326 -1.1077 0.1032
|
||
37 Cl :fxxz -0.0056 -0.0219 -0.0005 0.0246 0.0306 -0.0487 -0.0330
|
||
38 Cl :fyyz -0.0056 -0.0219 0.0005 0.0246 0.0306 -0.0487 -0.0330
|
||
39 Cl :fzzz -0.0095 -0.0127 -0.0000 -0.0119 0.0309 -0.0089 -0.0476
|
||
40 Cl :fxxz -0.1462 -0.6799 0.0073 0.4297 0.5332 -1.5160 -0.8023
|
||
41 Cl :fyyz -0.1462 -0.6799 -0.0073 0.4297 0.5332 -1.5160 -0.8023
|
||
42 Cl :fzzz -0.1940 -0.7725 0.0000 0.4632 0.7581 -1.1355 -1.1796
|
||
43 Cl :g500 0.0284 -0.0194 0.0084 0.0158 -0.0783 0.0021 -0.0482
|
||
44 Cl :g500 0.0569 -0.0388 -0.0000 0.0317 -0.1566 0.0043 -0.0963
|
||
45 Cl :g500 0.0646 -0.0509 0.0067 0.0147 -0.1324 0.0610 -0.0950
|
||
46 Cl :g500 0.0284 -0.0194 -0.0084 0.0158 -0.0783 0.0021 -0.0482
|
||
47 Cl :g500 0.0646 -0.0509 -0.0067 0.0147 -0.1324 0.0610 -0.0950
|
||
48 Cl :g500 0.0423 -0.0257 0.0000 0.0047 -0.0746 0.0003 -0.0161
|
||
|
||
Orbital 15
|
||
11 H :dxx -0.0215
|
||
12 H :dyy 0.0215
|
||
28 Cl :dxx -0.4597
|
||
29 Cl :dyy 0.4597
|
||
31 Cl :dxx 0.8033
|
||
32 Cl :dyy -0.8033
|
||
34 Cl :dxx 0.5153
|
||
35 Cl :dyy -0.5153
|
||
40 Cl :fxxz 0.0353
|
||
41 Cl :fyyz -0.0353
|
||
43 Cl :g500 -0.1493
|
||
45 Cl :g500 -0.1496
|
||
46 Cl :g500 0.1493
|
||
47 Cl :g500 0.1496
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px -0.0000 -0.0068 0.0341 -0.4191 -0.7033 -0.0494 -0.7527
|
||
2 H :px 0.0000 0.0051 -0.1243 1.4962 2.5884 0.1894 2.8506
|
||
3 H :px -0.0000 -0.0251 0.0332 -0.8892 -2.3262 -0.3981 -0.2989
|
||
4 H :dxz -0.0000 -0.0011 -0.0016 -0.0025 0.0166 -0.0031 -0.0178
|
||
5 H :dxz 0.0000 -0.0036 -0.0152 -0.0055 -0.1323 -0.0903 0.1012
|
||
6 H :fxxx -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
|
||
7 H :fxyy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
|
||
8 H :fxzz 0.0000 -0.0019 0.0060 -0.1599 -0.2697 -0.0421 -0.2959
|
||
9 Cl :px -0.9989 0.0080 1.2157 0.0887 0.0599 3.2930 -0.0786
|
||
10 Cl :px 0.0067 -0.9455 4.6734 0.3728 0.3156 10.5754 -0.3033
|
||
11 Cl :px -0.0014 -0.0252 -5.3212 -0.3522 0.0231 -15.9782 0.1840
|
||
12 Cl :px -0.0026 0.0239 8.5091 0.5558 -0.2224 26.5755 -0.0789
|
||
13 Cl :px -0.0011 -0.0310 -3.2849 0.1050 0.5349 -4.8251 0.1428
|
||
14 Cl :dxz 0.0028 0.0068 -0.0099 0.1475 -0.0950 -0.0306 -0.7341
|
||
15 Cl :dxz -0.0076 -0.0049 0.0261 -0.0208 -0.0805 0.0503 1.2797
|
||
16 Cl :dxz 0.0001 0.0090 0.0226 0.5192 -1.4079 -0.2018 1.0474
|
||
17 Cl :fxxx -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
|
||
18 Cl :fxyy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
|
||
19 Cl :fxzz -0.0003 -0.0012 -0.0119 -0.0100 -0.0112 -0.0615 -0.0073
|
||
20 Cl :fxxx -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
|
||
21 Cl :fxyy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
|
||
22 Cl :fxzz 0.0001 -0.0075 -1.1371 -0.0596 0.1497 -3.6049 0.1144
|
||
23 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
|
||
24 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
|
||
25 Cl :g500 0.0008 0.0013 -0.0087 0.0081 0.0043 -0.0225 -0.2335
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 -0.4109 2.2183 -0.4051 -0.5165
|
||
2 H :px 0.0000 1.5587 -8.5060 1.5682 2.1749
|
||
3 H :px -0.0000 -1.9519 1.5188 -0.4265 1.7746
|
||
4 H :dxz 0.0000 0.0238 -0.0299 0.0012 -0.1724
|
||
5 H :dxz 0.0000 -0.4268 0.1211 -0.0367 2.2094
|
||
6 H :fxxx -0.0003 -0.1562 0.8377 -0.1491 -0.1840
|
||
7 H :fxyy 0.0010 -0.1562 0.8377 -0.1491 -0.1840
|
||
8 H :fxzz -0.0000 -0.2010 0.8220 -0.1603 -0.1392
|
||
9 Cl :px -0.0000 0.2523 0.2234 0.9862 0.3456
|
||
10 Cl :px -0.0000 0.7616 0.9559 4.5845 1.1036
|
||
11 Cl :px 0.0000 -1.0127 -1.8082 -11.3796 -1.6012
|
||
12 Cl :px 0.0000 1.6791 4.3412 30.8726 1.3025
|
||
13 Cl :px 0.0000 0.0712 -0.7219 -2.6478 -0.5393
|
||
14 Cl :dxz -0.0000 0.4054 -0.3353 0.0875 0.4943
|
||
15 Cl :dxz 0.0000 -0.6084 0.4959 -0.1509 -0.6920
|
||
16 Cl :dxz -0.0000 -1.5110 0.1057 -0.1229 1.3255
|
||
17 Cl :fxxx 0.0217 0.0123 -0.0122 -0.1864 -0.0229
|
||
18 Cl :fxyy -0.0650 0.0123 -0.0122 -0.1864 -0.0229
|
||
19 Cl :fxzz -0.0000 -0.0432 -0.0733 -0.1670 0.0619
|
||
20 Cl :fxxx -0.2167 -0.3606 -0.7020 -4.1921 -0.2057
|
||
21 Cl :fxyy 0.6501 -0.3606 -0.7020 -4.1921 -0.2057
|
||
22 Cl :fxzz -0.0000 0.7497 -0.0955 -4.2274 -1.3748
|
||
23 Cl :g500 0.0009 0.1365 -0.0937 0.0278 0.1308
|
||
24 Cl :g500 -0.0028 0.1365 -0.0937 0.0278 0.1308
|
||
25 Cl :g500 -0.0000 0.0816 -0.0863 0.0195 0.2030
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py -0.0000 -0.0068 0.0341 -0.4191 -0.7033 -0.0494 -0.7527
|
||
2 H :py 0.0000 0.0051 -0.1243 1.4962 2.5884 0.1894 2.8506
|
||
3 H :py -0.0000 -0.0251 0.0332 -0.8892 -2.3262 -0.3981 -0.2989
|
||
4 H :dyz -0.0000 -0.0011 -0.0016 -0.0025 0.0166 -0.0031 -0.0178
|
||
5 H :dyz 0.0000 -0.0036 -0.0152 -0.0055 -0.1323 -0.0903 0.1012
|
||
6 H :fxxy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
|
||
7 H :fyyy -0.0000 -0.0015 0.0139 -0.1554 -0.2622 -0.0147 -0.2870
|
||
8 H :fyzz 0.0000 -0.0019 0.0060 -0.1599 -0.2697 -0.0421 -0.2959
|
||
9 Cl :py -0.9989 0.0080 1.2157 0.0887 0.0599 3.2930 -0.0786
|
||
10 Cl :py 0.0067 -0.9455 4.6734 0.3728 0.3156 10.5754 -0.3033
|
||
11 Cl :py -0.0014 -0.0252 -5.3212 -0.3522 0.0231 -15.9782 0.1840
|
||
12 Cl :py -0.0026 0.0239 8.5091 0.5558 -0.2224 26.5755 -0.0789
|
||
13 Cl :py -0.0011 -0.0310 -3.2849 0.1050 0.5349 -4.8251 0.1428
|
||
14 Cl :dyz 0.0028 0.0068 -0.0099 0.1475 -0.0950 -0.0306 -0.7341
|
||
15 Cl :dyz -0.0076 -0.0049 0.0261 -0.0208 -0.0805 0.0503 1.2797
|
||
16 Cl :dyz 0.0001 0.0090 0.0226 0.5192 -1.4079 -0.2018 1.0474
|
||
17 Cl :fxxy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
|
||
18 Cl :fyyy -0.0000 0.0007 -0.0181 0.0021 0.0091 -0.0690 -0.0005
|
||
19 Cl :fyzz -0.0003 -0.0012 -0.0119 -0.0100 -0.0112 -0.0615 -0.0073
|
||
20 Cl :fxxy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
|
||
21 Cl :fyyy -0.0000 -0.0031 -1.1437 -0.0719 0.0463 -3.6361 -0.0247
|
||
22 Cl :fyzz 0.0001 -0.0075 -1.1371 -0.0596 0.1497 -3.6049 0.1144
|
||
23 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
|
||
24 Cl :g500 0.0007 0.0010 -0.0040 0.0034 0.0203 -0.0048 -0.2436
|
||
25 Cl :g500 0.0008 0.0013 -0.0087 0.0081 0.0043 -0.0225 -0.2335
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 -0.4109 2.2183 -0.4051 -0.5165
|
||
2 H :py 0.0000 1.5587 -8.5060 1.5682 2.1749
|
||
3 H :py -0.0000 -1.9519 1.5188 -0.4265 1.7746
|
||
4 H :dyz 0.0000 0.0238 -0.0299 0.0012 -0.1724
|
||
5 H :dyz 0.0000 -0.4268 0.1211 -0.0367 2.2094
|
||
6 H :fxxy 0.0010 -0.1562 0.8377 -0.1491 -0.1840
|
||
7 H :fyyy -0.0003 -0.1562 0.8377 -0.1491 -0.1840
|
||
8 H :fyzz -0.0000 -0.2010 0.8220 -0.1603 -0.1392
|
||
9 Cl :py 0.0000 0.2523 0.2234 0.9862 0.3456
|
||
10 Cl :py 0.0000 0.7616 0.9559 4.5845 1.1036
|
||
11 Cl :py -0.0000 -1.0127 -1.8082 -11.3796 -1.6012
|
||
12 Cl :py -0.0000 1.6791 4.3412 30.8726 1.3025
|
||
13 Cl :py -0.0000 0.0712 -0.7219 -2.6478 -0.5393
|
||
14 Cl :dyz -0.0000 0.4054 -0.3353 0.0875 0.4943
|
||
15 Cl :dyz 0.0000 -0.6084 0.4959 -0.1509 -0.6920
|
||
16 Cl :dyz -0.0000 -1.5110 0.1057 -0.1229 1.3255
|
||
17 Cl :fxxy -0.0650 0.0123 -0.0122 -0.1864 -0.0229
|
||
18 Cl :fyyy 0.0217 0.0123 -0.0122 -0.1864 -0.0229
|
||
19 Cl :fyzz 0.0000 -0.0432 -0.0733 -0.1670 0.0619
|
||
20 Cl :fxxy 0.6501 -0.3606 -0.7020 -4.1921 -0.2057
|
||
21 Cl :fyyy -0.2167 -0.3606 -0.7020 -4.1921 -0.2057
|
||
22 Cl :fyzz -0.0000 0.7497 -0.0955 -4.2274 -1.3748
|
||
23 Cl :g500 -0.0028 0.1365 -0.0937 0.0278 0.1308
|
||
24 Cl :g500 0.0009 0.1365 -0.0937 0.0278 0.1308
|
||
25 Cl :g500 -0.0000 0.0816 -0.0863 0.0195 0.2030
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0005 0.0051 0.0306 -0.1441 0.0000 0.0081 0.0611
|
||
2 H :dxy 0.0024 -0.0430 -0.1860 1.2142 0.0000 -0.0120 -0.3458
|
||
3 H :fxyz -0.0005 -0.0007 0.0224 0.0000 0.0000 0.0150 0.1370
|
||
4 Cl :dxy 0.1362 -0.9195 0.0855 -0.0425 0.0000 -0.3813 -0.0362
|
||
5 Cl :dxy 0.1050 1.6066 -0.1310 0.0759 -0.0000 -2.4764 0.0333
|
||
6 Cl :dxy 0.9739 1.0306 -0.0302 -0.2911 0.0000 -0.6105 0.0767
|
||
7 Cl :fxyz 0.0009 -0.0016 -0.0956 -0.0455 0.0000 -0.0102 -0.6496
|
||
8 Cl :fxyz -0.0146 0.0706 0.9682 0.6834 -0.0000 0.0053 0.2294
|
||
9 Cl :g500 -0.0168 -0.2986 0.0248 -0.0131 -0.2887 0.4335 -0.0925
|
||
10 Cl :g500 -0.0168 -0.2986 0.0248 -0.0131 0.2887 0.4335 -0.0925
|
||
11 Cl :g500 -0.0134 -0.2993 0.0238 0.0186 0.0000 0.3997 0.5347
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.0124 0.1336 1.2453
|
||
2 H :dxy -0.3981 0.3296 -0.7923
|
||
3 H :fxyz -0.0336 1.1275 -0.2161
|
||
4 Cl :dxy 0.0059 -0.0348 0.3204
|
||
5 Cl :dxy -0.1432 0.3207 -1.1040
|
||
6 Cl :dxy 0.0746 -0.0142 0.1473
|
||
7 Cl :fxyz 1.0781 0.2253 0.0428
|
||
8 Cl :fxyz -0.7785 0.2409 -0.2340
|
||
9 Cl :g500 -0.0465 -0.0025 0.1029
|
||
10 Cl :g500 -0.0465 -0.0025 0.1029
|
||
11 Cl :g500 0.4309 -0.4424 0.1877
|
||
|
||
Total CPU time used in SIRIUS : 1.43 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:14:36 2020
|
||
Host name : nazare070.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.4653827993914206
|
||
Iter. 1: Coupled cluster CC2 energy : -460.4653462568368809
|
||
Iter. 2: Coupled cluster CC2 energy : -460.4665550714523761
|
||
Iter. 3: Coupled cluster CC2 energy : -460.4666408623829739
|
||
Iter. 4: Coupled cluster CC2 energy : -460.4665975668216902
|
||
Iter. 5: Coupled cluster CC2 energy : -460.4665998986852742
|
||
Iter. 6: Coupled cluster CC2 energy : -460.4666010900806441
|
||
Iter. 7: Coupled cluster CC2 energy : -460.4666008155043642
|
||
Iter. 8: Coupled cluster CC2 energy : -460.4666007582990801
|
||
Iter. 9: Coupled cluster CC2 energy : -460.4666007721925780
|
||
Iter. 10: Coupled cluster CC2 energy : -460.4666007742201828
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.466600774220
|
||
Final 2-norm of the CC vector function: 9.79973149D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.1098112090
|
||
|
||
Total MP2 energy: -460.4653827994
|
||
|
||
Total CC2 energy: -460.4666007742
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4801362352 13.0651715702
|
||
2 0.5148190679 14.0089394540
|
||
3 0.5587882413 15.2054015247
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.986464538982716
|
||
@@ 1 2 -459.951781706365409
|
||
@@ 1 3 -459.907812532969217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7846 %
|
||
|
||
Double Excitation Contribution : 3.2154 %
|
||
|
||
||T1||/||T2|| : 5.4864
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.906689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.040300 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.038633 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040099 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.038633 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.040099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9110
|
||
|
||
Printed all single excitations greater than 0.196758
|
||
|
||
Printed all double excitations greater than 0.035863
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4714 %
|
||
|
||
Double Excitation Contribution : 2.5286 %
|
||
|
||
||T1||/||T2|| : 6.2087
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.691045 |
|
||
| 3 3 | 1 2 | 285 | | 0.691045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047746 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.197455
|
||
|
||
Printed all double excitations greater than 0.031803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3818 %
|
||
|
||
Double Excitation Contribution : 2.6182 %
|
||
|
||
||T1||/||T2|| : 6.0987
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.688410 |
|
||
| 3 3 | 2 2 | 286 | | -0.688410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.011313 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.010118 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.011884 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.012063 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.013536 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.007485 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.008811 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013705 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011997 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.007690 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.013921 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.013029 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.006732 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009304 |
|
||
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.006822 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.011313 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.010118 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.011884 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.012063 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.013536 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.007485 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.008811 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013705 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011997 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.007690 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.013921 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.013029 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.006732 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009304 |
|
||
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.006822 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.006693 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.026248 |
|
||
| 2 2 2 2 | 3 1 2 2 | 241 239 | 29159 | -0.008071 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013494 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.011201 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.021937 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.016116 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.010467 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.017760 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.007245 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.009699 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.018698 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.018698 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009619 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009619 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.006693 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.026248 |
|
||
| 3 3 3 3 | 3 1 2 2 | 287 285 | 41326 | 0.008071 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013494 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.011201 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.021937 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.016116 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.010467 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.017760 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.007245 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.009699 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008503 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.025661 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.010084 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.006478 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.007967 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.010952 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.007671 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.008242 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.016493 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.009245 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.009771 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.007687 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.008493 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.027724 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.012495 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.010100 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.016018 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.006931 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.007089 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.007420 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.007589 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.012907 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.017593 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.018071 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008503 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.025661 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.010084 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.006478 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.027724 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.012495 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.010100 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.016018 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.007967 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.010952 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.007671 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.008242 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.016493 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.009245 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.009771 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.007687 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.008493 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.018071 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.006931 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.007089 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.007420 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.007589 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.012907 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.017593 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.014658 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.007887 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.009160 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.014658 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.007887 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.009160 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.012359 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.008770 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.008770 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.012359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.197364
|
||
|
||
Printed all double excitations greater than 0.006472
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4117762750 11.2050024281
|
||
2 0.4815756184 13.1043391786
|
||
3 0.5018659818 13.6564680537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.054824499200038
|
||
@@ 1 2 -459.985025155815379
|
||
@@ 1 3 -459.964734792383126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2714 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2089 % / 0.5196 %
|
||
|
||
||T1||/||T2|| : 11.6728
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.810848 |
|
||
| 1 1 | 2 5 | 174 | | 0.310626 |
|
||
| 1 1 | 3 5 | 175 | | -0.317763 |
|
||
| 1 1 | 4 5 | 176 | | -0.330393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005116 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.011284 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.006055 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.011849 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.014414 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010522 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.007841 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.006815 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.003458 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004871 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004463 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005598 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.004049 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.004621 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.004539 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.004726 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.003512 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004464 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.004280 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.005879 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.005001 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.004729 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.005921 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.007384 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007266 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004260 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.007016 |
|
||
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004699 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.003961 |
|
||
| 1 1 1 1 | 4 2 5 5 | 176 174 | (-) 15574 | 0.003477 |
|
||
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.003546 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.004610 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.005391 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.007793 |
|
||
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.004085 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.003619 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009573 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.015908 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.004845 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004241 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.006823 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (+) 28811 | 0.003506 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.005906 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.003810 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005459 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.005763 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013422 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.014990 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.005909 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | (+) 29093 | -0.003722 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006776 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007302 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004374 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004344 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004535 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.003678 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005232 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008377 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006558 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.003797 |
|
||
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003795 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009573 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.015908 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.004845 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004241 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.006823 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (+) 40886 | 0.003506 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.005906 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.003810 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005459 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.005763 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013422 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.014990 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.005909 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | (+) 41214 | -0.003722 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006776 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007302 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004374 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004344 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004535 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.003678 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005232 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008377 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006558 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.003797 |
|
||
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003795 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004242 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.005787 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.003639 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.003480 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004460 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.003861 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.005916 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004460 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005232 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.005916 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.006293 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.006293 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004242 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004460 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005232 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.005916 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.005787 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.003639 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.003480 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004460 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.003861 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.005916 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.006293 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.006293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.199270
|
||
|
||
|
||
Printed all double excitations greater than 0.003414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3450 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2612 % / 0.3938 %
|
||
|
||
||T1||/||T2|| : 12.3155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.675235 |
|
||
| 3 3 | 1 2 | 285 | | 0.675235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.029112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.199344
|
||
|
||
|
||
Printed all double excitations greater than 0.016186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2122 % / 0.6072 %
|
||
|
||
||T1||/||T2|| : 11.0019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.687134 |
|
||
| 3 3 | 1 2 | 285 | | -0.687134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018104
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3166913446 8.6176098540
|
||
2 0.4304236445 11.7124231622
|
||
3 0.4785986245 13.0233310546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.149909429617082
|
||
@@ 2 2 -460.036177129768646
|
||
@@ 2 3 -459.988002149683098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7099 %
|
||
|
||
Double Excitation Contribution : 3.2901 %
|
||
|
||
||T1||/||T2|| : 5.4217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.916327 |
|
||
| 1 2 | 2 2 | 160 | | 0.200272 |
|
||
| 1 2 | 4 2 | 162 | | -0.239015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.040705 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.037265 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.056390 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.045441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196682
|
||
|
||
Printed all double excitations greater than 0.036277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8355 %
|
||
|
||
Double Excitation Contribution : 3.1645 %
|
||
|
||
||T1||/||T2|| : 5.5318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.271256 |
|
||
| 1 2 | 2 2 | 160 | | -0.577211 |
|
||
| 1 2 | 3 2 | 161 | | 0.724493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050017 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.036296 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.036635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.196810
|
||
|
||
Printed all double excitations greater than 0.035578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7953 %
|
||
|
||
Double Excitation Contribution : 3.2047 %
|
||
|
||
||T1||/||T2|| : 5.4959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.756019 |
|
||
| 1 2 | 3 2 | 161 | | 0.617173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.044712 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.050795 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.053232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196769
|
||
|
||
Printed all double excitations greater than 0.035803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2957404204 8.0475062052
|
||
2 0.4059111095 11.0454031550
|
||
3 0.4701904302 12.7945324478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.170860353847502
|
||
@@ 2 2 -460.060689664745212
|
||
@@ 2 3 -459.996410344026629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.6795 %
|
||
|
||
||T1||/||T2|| : 10.4277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.882920 |
|
||
| 1 2 | 2 2 | 160 | | 0.272704 |
|
||
| 1 2 | 3 2 | 161 | | -0.214312 |
|
||
| 1 2 | 4 2 | 162 | | -0.285717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.026081 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.020528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2368 % / 0.6296 %
|
||
|
||
||T1||/||T2|| : 10.6973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.357424 |
|
||
| 1 2 | 2 2 | 160 | | -0.509509 |
|
||
| 1 2 | 3 2 | 161 | | 0.749989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004256 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.005566 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004406 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.004962 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005187 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (+) 28682 | -0.003925 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.006770 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005599 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.009732 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.005288 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.003854 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.004630 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.004592 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.010489 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011208 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008661 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004781 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.008210 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005337 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.005279 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006925 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010966 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005233 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006811 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (+) 49101 | -0.004141 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005790 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.015434 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.005081 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012059 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.004858 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005355 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.005867 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.005785 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.004925 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.003888 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.013729 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.006068 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.007286 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.003872 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.003872 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (+) 49557 | 0.003762 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008992 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007402 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.006677 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005070 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007053 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004711 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006011 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004122 |
|
||
| 2 2 1 2 | 13 11 5 1 | 105 226 | (-) 50280 | 0.004487 |
|
||
| 2 2 1 2 | 11 12 4 1 | 80 227 | (+) 50478 | -0.004193 |
|
||
| 2 2 1 2 | 13 12 4 1 | 82 227 | (+) 50480 | -0.003926 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005438 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005519 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006320 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.004341 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.005979 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016146 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006614 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.007589 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012867 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015815 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006075 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006857 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006821 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.006901 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006658 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.007660 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.010941 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.009006 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005058 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.010142 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004482 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.007974 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.004661 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.003834 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007375 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.015484 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005879 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.008300 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.003872 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006662 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004651 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.008256 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006619 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.012278 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.004226 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.005313 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005482 |
|
||
| 1 2 2 2 | 37 11 1 1 | 152 226 | (+) 50327 | -0.003773 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004678 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004937 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.011631 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005921 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005254 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004065 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004880 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.004451 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004256 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.005562 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.004887 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.004833 |
|
||
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.003867 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006662 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004651 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.008256 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006619 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.012278 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.005313 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.004341 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.005979 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007053 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.005731 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.003823 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.004661 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.004226 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.006419 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.003776 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.003872 |
|
||
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.003974 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.007080 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.004904 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.003760 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.005988 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.003872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.003723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 0.7154 %
|
||
|
||
||T1||/||T2|| : 10.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.787951 |
|
||
| 1 2 | 3 2 | 161 | | 0.584641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.020834 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022835 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3166913446 8.6176098540
|
||
2 0.4304236445 11.7124231622
|
||
3 0.4785986245 13.0233310546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.149909429617082
|
||
@@ 3 2 -460.036177129768589
|
||
@@ 3 3 -459.988002149683098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6176 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7099 %
|
||
|
||
Double Excitation Contribution : 3.2901 %
|
||
|
||
||T1||/||T2|| : 5.4217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.916327 |
|
||
| 1 3 | 2 2 | 182 | | 0.200272 |
|
||
| 1 3 | 4 2 | 184 | | -0.239015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.056390 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.040705 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.037265 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.045441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196682
|
||
|
||
Printed all double excitations greater than 0.036277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8355 %
|
||
|
||
Double Excitation Contribution : 3.1645 %
|
||
|
||
||T1||/||T2|| : 5.5318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.271256 |
|
||
| 1 3 | 2 2 | 182 | | -0.577211 |
|
||
| 1 3 | 3 2 | 183 | | 0.724493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.036296 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.036635 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.196810
|
||
|
||
Printed all double excitations greater than 0.035578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7953 %
|
||
|
||
Double Excitation Contribution : 3.2047 %
|
||
|
||
||T1||/||T2|| : 5.4959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.756019 |
|
||
| 1 3 | 3 2 | 183 | | 0.617173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.044712 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.053232 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.050795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.196769
|
||
|
||
Printed all double excitations greater than 0.035803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2957404204 8.0475062052
|
||
2 0.4059111095 11.0454031550
|
||
3 0.4701904302 12.7945324478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.170860353847502
|
||
@@ 3 2 -460.060689664745269
|
||
@@ 3 3 -459.996410344026685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2318 % / 0.6795 %
|
||
|
||
||T1||/||T2|| : 10.4277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.882920 |
|
||
| 1 3 | 2 2 | 182 | | 0.272704 |
|
||
| 1 3 | 3 2 | 183 | | -0.214312 |
|
||
| 1 3 | 4 2 | 184 | | -0.285717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.026081 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.020528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199087
|
||
|
||
|
||
Printed all double excitations greater than 0.019092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2368 % / 0.6296 %
|
||
|
||
||T1||/||T2|| : 10.6973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.357424 |
|
||
| 1 3 | 2 2 | 182 | | -0.509509 |
|
||
| 1 3 | 3 2 | 183 | | 0.749989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.004256 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.005566 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006662 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004651 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.008256 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006619 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.012278 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.005313 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.004341 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.005979 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004406 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005187 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.004962 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (+) 28682 | -0.003925 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.006770 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005599 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.009732 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.005288 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.005731 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.003823 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.003854 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.004630 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.004592 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016146 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006614 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.007589 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010966 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006811 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005790 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.011631 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005921 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005254 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.010142 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004482 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.007974 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.004661 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.003834 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.015434 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.005081 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012059 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.004858 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005355 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.005867 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.005785 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.004925 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.003888 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (+) 56311 | 0.003762 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.005313 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004065 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004880 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004711 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006011 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004122 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.004451 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004256 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.005562 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.004887 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.004833 |
|
||
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.003867 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006320 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.010489 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011208 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008661 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004781 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005070 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015815 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006857 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.006901 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.008210 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005337 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.005279 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006658 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.007660 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.010941 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.009006 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005058 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.015484 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.008300 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.003872 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.013729 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.006068 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.007286 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.003872 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.003872 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008992 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007402 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.006677 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006662 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004651 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.008256 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006619 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.012278 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.004226 |
|
||
| 1 2 3 2 | 35 18 2 2 | 215 256 | (-) 57080 | 0.004487 |
|
||
| 1 2 3 2 | 7 19 1 2 | 144 257 | (+) 57232 | -0.004193 |
|
||
| 1 2 3 2 | 9 19 1 2 | 146 257 | (+) 57234 | -0.003926 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004678 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004937 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005438 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.004341 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.005979 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.004661 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.004226 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.003872 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012867 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006925 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007375 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.003974 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007053 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.007080 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005482 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.004904 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.003760 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.006419 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007053 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.005988 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006075 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005233 |
|
||
| 2 1 3 2 | 8 33 1 2 | 109 191 | (+) 96500 | 0.003773 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005519 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006821 |
|
||
| 2 1 3 2 | 9 36 1 2 | 110 194 | (+) 96942 | 0.004141 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005879 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.003776 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.003872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.003723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0173 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2672 % / 0.7154 %
|
||
|
||
||T1||/||T2|| : 10.0382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.787951 |
|
||
| 1 3 | 3 2 | 183 | | 0.584641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022835 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027839 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.020834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019826
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5148190338 14.0089385264
|
||
2 0.5180988605 14.0981871520
|
||
3 0.5552692426 15.1096447005
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.951781740452816
|
||
@@ 4 2 -459.948501913713471
|
||
@@ 4 3 -459.911331531616156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9634 %
|
||
|
||
Double Excitation Contribution : 3.0366 %
|
||
|
||
||T1||/||T2|| : 5.6508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689237 |
|
||
| 3 2 | 1 2 | 79 | | 0.689246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050659 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044583 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044583 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196940
|
||
|
||
Printed all double excitations greater than 0.034852
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1182 %
|
||
|
||
Double Excitation Contribution : 2.8818 %
|
||
|
||
||T1||/||T2|| : 5.8052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687009 |
|
||
| 3 2 | 1 2 | 79 | | -0.687008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041998 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041998 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041998 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.197097
|
||
|
||
Printed all double excitations greater than 0.033952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3483 %
|
||
|
||
Double Excitation Contribution : 2.6517 %
|
||
|
||
||T1||/||T2|| : 6.0590
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.684817 |
|
||
| 3 2 | 2 2 | 80 | | -0.684821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007840 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007840 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010386 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009240 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010386 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009240 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.007763 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011000 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.007711 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.008049 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027743 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.009287 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.012523 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027743 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012524 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.007723 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.010103 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.015889 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.010104 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.015889 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027743 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.010104 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012523 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.015889 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.007763 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011000 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.007723 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.007711 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.008049 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027743 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010104 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.009287 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.012523 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.015889 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007411 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.007408 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012934 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007373 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007373 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.007411 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007411 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.007408 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.007407 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.007411 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.007408 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.012934 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | -0.007373 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.012934 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012933 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.007373 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009098 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.011548 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.013328 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013460 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.006604 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009172 |
|
||
| 4 1 1 1 | 10 38 3 4 | 32 167 | 74163 | -0.006665 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.009098 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.013190 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.007353 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011692 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.012706 |
|
||
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.006710 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.014779 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009635 |
|
||
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.006958 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | -0.006952 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012302 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006569 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.010695 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014570 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007855 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.007048 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.026666 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009557 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.008953 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013153 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012302 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.008325 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008897 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.007714 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014570 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007855 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009098 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.007048 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.011069 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.009996 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.011628 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014570 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007855 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017595 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009557 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011281 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012302 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009740 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008137 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012302 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.007049 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.007049 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.011548 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.013329 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013461 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.006604 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009171 |
|
||
| 4 3 1 3 | 9 2 4 1 | 42 263 | 88285 | 0.006665 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.009098 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.008953 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013153 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012302 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.008325 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.013190 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.007353 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011692 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.012706 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009740 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008137 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012302 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012302 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.010695 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017595 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009558 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008897 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.007714 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006568 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.011069 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.009996 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011628 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014570 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007855 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011281 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012302 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.026665 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009558 |
|
||
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.006710 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.014779 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009634 |
|
||
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.006958 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | 0.006952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.197330
|
||
|
||
Printed all double excitations greater than 0.006514
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5018656186 13.6564581685
|
||
2 0.5192745783 14.1301800603
|
||
3 0.5309107986 14.4468177225
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.964735155656967
|
||
@@ 4 2 -459.947326195930145
|
||
@@ 4 3 -459.935689975598734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2122 % / 0.6072 %
|
||
|
||
||T1||/||T2|| : 11.0019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687133 |
|
||
| 3 2 | 1 2 | 79 | | 0.687132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019398 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.199179
|
||
|
||
|
||
Printed all double excitations greater than 0.018104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2219 % / 0.7213 %
|
||
|
||
||T1||/||T2|| : 10.2476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.694356 |
|
||
| 3 2 | 1 2 | 79 | | -0.694350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024333 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1660 % / 0.5123 %
|
||
|
||
||T1||/||T2|| : 12.1010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.681638 |
|
||
| 3 2 | 2 2 | 80 | | 0.681635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003741 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003741 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005071 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004482 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005071 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004482 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003767 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003409 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.007952 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004702 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005424 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012881 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006065 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.003955 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004964 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.004423 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007210 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005424 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012881 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.004423 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006066 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007210 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003767 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003410 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.007952 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.003956 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004964 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004702 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003346 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004848 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003465 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004682 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003464 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004081 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.003761 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.003616 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004082 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.004510 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.003760 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.006471 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003630 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004682 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006439 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.006472 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003346 |
|
||
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003723 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.003769 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003631 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004848 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.006608 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.005313 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006949 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006331 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006874 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006320 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003933 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004478 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004342 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004470 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.003550 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.006135 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.003461 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004515 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005403 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (+) 74465 | -0.003770 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005926 |
|
||
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003351 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005625 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004657 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.003455 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.003942 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.003986 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.012879 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003787 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005951 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004283 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003974 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004453 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003795 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.003607 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006807 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005289 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.004853 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005562 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006221 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007164 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003884 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008497 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003909 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004047 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004119 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005461 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006068 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004391 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003306 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.003602 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.003979 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.006609 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.005314 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006948 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006332 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006876 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006321 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003932 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004478 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004342 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004470 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005951 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004282 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.003549 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.006134 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.003461 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004515 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005403 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (+) 88587 | -0.003770 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005925 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004391 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003306 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.003942 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006808 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008498 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003910 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003974 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004453 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003795 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005289 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.004853 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005562 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006221 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007164 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003885 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005461 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006068 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.012880 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003788 |
|
||
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003352 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004046 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005624 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004119 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004657 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.003455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.003294
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4666007742201828
|
||
Iter. 1: Coupled cluster CCSD energy : -460.4758401055141235
|
||
Iter. 2: Coupled cluster CCSD energy : -460.4804174055619796
|
||
Iter. 3: Coupled cluster CCSD energy : -460.4803889891263680
|
||
Iter. 4: Coupled cluster CCSD energy : -460.4803653274415751
|
||
Iter. 5: Coupled cluster CCSD energy : -460.4803753653092713
|
||
Iter. 6: Coupled cluster CCSD energy : -460.4803751989556417
|
||
Iter. 7: Coupled cluster CCSD energy : -460.4803749202102381
|
||
Iter. 8: Coupled cluster CCSD energy : -460.4803750196207375
|
||
Iter. 9: Coupled cluster CCSD energy : -460.4803750028931972
|
||
Iter. 10: Coupled cluster CCSD energy : -460.4803749945751861
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.480374994575
|
||
Final 2-norm of the CC vector function: 2.55051959D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.1098112090
|
||
|
||
Total RSTAR energy: -460.4666007742
|
||
|
||
Total CCSD energy: -460.4803749946
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.4769821831 12.9793454444
|
||
2 0.5117393815 13.9251369265
|
||
3 0.5539827370 15.0746371026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.003392811520769
|
||
@@ 1 2 -459.968635613032404
|
||
@@ 1 3 -459.926392257559769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6240 %
|
||
|
||
Double Excitation Contribution : 4.3760 %
|
||
|
||
||T1||/||T2|| : 4.6746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.895484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048808 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.042807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8978
|
||
|
||
Printed all single excitations greater than 0.195575
|
||
|
||
Printed all double excitations greater than 0.041838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6064 %
|
||
|
||
Double Excitation Contribution : 3.3936 %
|
||
|
||
||T1||/||T2|| : 5.3355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.686971 |
|
||
| 3 3 | 1 2 | 285 | | 0.686971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.052991 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.052991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.196577
|
||
|
||
Printed all double excitations greater than 0.036843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3339 %
|
||
|
||
Double Excitation Contribution : 3.6661 %
|
||
|
||
||T1||/||T2|| : 5.1261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.683745 |
|
||
| 3 3 | 2 2 | 286 | | -0.683745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.014478 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.012546 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.015071 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.012905 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.014331 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.008571 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009100 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.013223 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.011842 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008238 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014982 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.014291 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.008707 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.009724 |
|
||
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.007927 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.014478 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.012546 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.015071 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.012905 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.014331 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.008571 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009100 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013223 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.011842 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008238 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.014982 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.014291 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.008707 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.009724 |
|
||
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.007927 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.008093 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.031513 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.013785 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.010791 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.023588 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.018731 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.012717 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.021614 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008368 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010384 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.020164 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.020164 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.009707 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.009707 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.008093 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.031513 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.013785 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.010791 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.023588 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.018731 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.012717 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.021614 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008368 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010384 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008666 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.030788 |
|
||
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008307 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.012861 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.008921 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.008722 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.009519 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.011367 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.013561 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.008708 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.011725 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.018073 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.011813 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012070 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008681 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.009335 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.031998 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016020 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.011776 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019243 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.010119 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.010742 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.008549 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.009139 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.008534 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.008632 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.015086 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.021246 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.021278 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008666 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.030788 |
|
||
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008307 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.012861 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.008921 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.008722 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.009519 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.031998 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016020 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.011776 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019243 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.011367 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.013561 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.008708 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.011725 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.018073 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.011813 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012070 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.008681 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.009335 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.021278 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.010119 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.010742 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.008549 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.009139 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.008534 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.008632 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.015086 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.021246 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.020683 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.011979 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.009182 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.012863 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.020683 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.011979 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.009182 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.012863 |
|
||
| 3 3 2 2 | 2 1 2 2 | 80 79 | 100469 | 0.007784 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.016772 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.008611 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.008611 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012070 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012070 |
|
||
| 2 2 3 3 | 2 1 2 2 | 126 125 | 105230 | -0.007784 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.016772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.007659
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.4082444446 11.1088964325
|
||
2 0.4799083544 13.0589706176
|
||
3 0.4995722959 13.5940536844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.072130550015515
|
||
@@ 1 2 -460.000466640157867
|
||
@@ 1 3 -459.980802698674154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2073 % / 0.7544 %
|
||
|
||
||T1||/||T2|| : 10.1477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.806232 |
|
||
| 1 1 | 2 5 | 174 | | 0.313302 |
|
||
| 1 1 | 3 5 | 175 | | -0.320921 |
|
||
| 1 1 | 4 5 | 176 | | -0.334055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.004963 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.012185 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005353 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.013367 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.016799 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.009740 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.010051 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008123 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004450 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004720 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005649 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005479 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005261 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006376 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004495 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005426 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.006572 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004285 |
|
||
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004103 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.004815 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.005758 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.008315 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006043 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005208 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006433 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.008386 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007009 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.004893 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004373 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009022 |
|
||
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004685 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005217 |
|
||
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.004653 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005729 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006365 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.009395 |
|
||
| 1 1 1 1 | 12 4 5 5 | 184 176 | (-) 17012 | 0.004114 |
|
||
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.004815 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004077 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.008283 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.016812 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.005982 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004478 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008483 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007291 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006593 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.007237 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.013798 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.015534 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.008746 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.006689 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.007601 |
|
||
| 2 1 2 1 | 7 1 2 5 | 245 173 | (-) 30063 | -0.004142 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.003985 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004366 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004483 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.005345 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005514 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.008328 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006687 |
|
||
| 2 1 2 1 | 2 8 2 5 | 240 180 | (+) 28860 | 0.004006 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.008283 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.016812 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.005982 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004478 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008483 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007291 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006593 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.007237 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.013798 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.015534 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.008746 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.006689 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.007601 |
|
||
| 3 1 3 1 | 7 1 2 5 | 291 173 | (-) 42368 | -0.004142 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.003985 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004366 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004483 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.005345 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005514 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.008328 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006687 |
|
||
| 3 1 3 1 | 2 8 2 5 | 286 180 | (+) 40935 | 0.004006 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004727 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.007954 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005261 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.004842 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.004648 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.004812 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.004591 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006092 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.006558 |
|
||
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004311 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.004812 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005514 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.006558 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.008813 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.004699 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005076 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.008813 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005076 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004727 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.004812 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005514 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.006558 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.007954 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005261 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.004842 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.004648 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.004812 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.004591 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006092 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.006558 |
|
||
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004311 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.008813 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005076 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.008813 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.004699 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.003923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2873 % / 0.5135 %
|
||
|
||
||T1||/||T2|| : 11.1295
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668903 |
|
||
| 3 3 | 1 2 | 285 | | 0.668903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9465
|
||
|
||
|
||
Printed all single excitations greater than 0.199198
|
||
|
||
|
||
Printed all double excitations greater than 0.017898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1939 % / 0.8050 %
|
||
|
||
||T1||/||T2|| : 9.9550
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.683671 |
|
||
| 3 3 | 1 2 | 285 | | -0.683671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.038538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198999
|
||
|
||
|
||
Printed all double excitations greater than 0.019990
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3145127884 8.5583283243
|
||
2 0.4275193045 11.6333920532
|
||
3 0.4766170320 12.9694091784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.165862206168697
|
||
@@ 2 2 -460.052855690028309
|
||
@@ 2 3 -460.003757962587542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6563 %
|
||
|
||
Double Excitation Contribution : 4.3437 %
|
||
|
||
||T1||/||T2|| : 4.6927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.903819 |
|
||
| 1 2 | 2 2 | 160 | | 0.213100 |
|
||
| 1 2 | 4 2 | 162 | | -0.246104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.042063 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.046450 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.042201 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.058376 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.042639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.195608
|
||
|
||
Printed all double excitations greater than 0.041683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8714 %
|
||
|
||
Double Excitation Contribution : 4.1286 %
|
||
|
||
||T1||/||T2|| : 4.8189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.289017 |
|
||
| 1 2 | 2 2 | 160 | | -0.553550 |
|
||
| 1 2 | 3 2 | 161 | | 0.729301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195828
|
||
|
||
Printed all double excitations greater than 0.040638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9878 %
|
||
|
||
Double Excitation Contribution : 4.0122 %
|
||
|
||
||T1||/||T2|| : 4.8912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.762852 |
|
||
| 1 2 | 3 2 | 161 | | 0.600223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.044863 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.054473 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.057602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195947
|
||
|
||
Printed all double excitations greater than 0.040061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.2938649146 7.9964710982
|
||
2 0.4037753207 10.9872853850
|
||
3 0.4685454330 12.7497697972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.186510079933157
|
||
@@ 2 2 -460.076599673914586
|
||
@@ 2 3 -460.011829561574075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2032 % / 0.9133 %
|
||
|
||
||T1||/||T2|| : 9.4109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.874937 |
|
||
| 1 2 | 2 2 | 160 | | 0.281703 |
|
||
| 1 2 | 3 2 | 161 | | -0.222196 |
|
||
| 1 2 | 4 2 | 162 | | -0.291437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.027770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2154 % / 0.8216 %
|
||
|
||
||T1||/||T2|| : 9.7692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.367747 |
|
||
| 1 2 | 2 2 | 160 | | -0.493689 |
|
||
| 1 2 | 3 2 | 161 | | 0.754846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005501 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.006601 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004382 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004500 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.005577 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005136 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.007697 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005058 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011079 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.004747 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004456 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006661 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004198 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005165 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005214 |
|
||
| 2 2 1 2 | 3 4 2 1 | 26 219 | (-) 48640 | 0.004102 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.009079 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.011376 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.008410 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.004865 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.010048 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005062 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.006835 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.005393 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.010367 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.004834 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.006482 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.005802 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.014519 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.006309 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.010736 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.005362 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.004781 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.006660 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008017 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005262 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004805 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004615 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.016404 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.007540 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008326 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005495 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005062 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004212 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.008362 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.006219 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007059 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.005575 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.007956 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004222 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.006673 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004534 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005494 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.005466 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006178 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005529 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.007912 |
|
||
| 2 2 1 2 | 5 19 5 1 | 97 234 | (-) 52056 | 0.004327 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.016191 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.005652 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008414 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.012087 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.015948 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.005089 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.006463 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.006587 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.007378 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.005057 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.008761 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.011170 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.010733 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005288 |
|
||
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.004915 |
|
||
| 1 2 2 2 | 42 5 1 1 | 157 220 | (-) 48994 | 0.004146 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.012674 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004168 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.010414 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.006714 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004513 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004559 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.006622 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.017264 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005268 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009172 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005495 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.006965 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004412 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.009336 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006252 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.014247 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.005717 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.006484 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005172 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.004712 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004406 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.012250 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.005623 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005630 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004273 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.004837 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006002 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004197 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006105 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.004678 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.005970 |
|
||
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004528 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.006965 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004412 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.009336 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006252 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.014247 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.006484 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005529 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.007912 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.007956 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.006603 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004338 |
|
||
| 4 3 3 3 | 9 9 1 2 | 210 293 | (-) 65326 | -0.004167 |
|
||
| 4 3 1 1 | 10 6 4 3 | 43 52 | (-) 76001 | 0.004102 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.006714 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.005717 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004559 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007035 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004636 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005495 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.008063 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005164 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004280 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.006632 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.004073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.9066 %
|
||
|
||
||T1||/||T2|| : 9.2925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.793672 |
|
||
| 1 2 | 3 2 | 161 | | 0.573432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023308 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.029903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3145127884 8.5583283243
|
||
2 0.4275193045 11.6333920532
|
||
3 0.4766170320 12.9694091784
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.165862206168526
|
||
@@ 3 2 -460.052855690028082
|
||
@@ 3 3 -460.003757962587315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6563 %
|
||
|
||
Double Excitation Contribution : 4.3437 %
|
||
|
||
||T1||/||T2|| : 4.6927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.903819 |
|
||
| 1 3 | 2 2 | 182 | | 0.213100 |
|
||
| 1 3 | 4 2 | 184 | | -0.246104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.042063 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.058376 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.046450 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.042201 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.042639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.195608
|
||
|
||
Printed all double excitations greater than 0.041683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8714 %
|
||
|
||
Double Excitation Contribution : 4.1286 %
|
||
|
||
||T1||/||T2|| : 4.8189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.289017 |
|
||
| 1 3 | 2 2 | 182 | | -0.553550 |
|
||
| 1 3 | 3 2 | 183 | | 0.729301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.195828
|
||
|
||
Printed all double excitations greater than 0.040638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9878 %
|
||
|
||
Double Excitation Contribution : 4.0122 %
|
||
|
||
||T1||/||T2|| : 4.8912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.762852 |
|
||
| 1 3 | 3 2 | 183 | | 0.600223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.044863 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.057602 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.054473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195947
|
||
|
||
Printed all double excitations greater than 0.040061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.2938649146 7.9964710982
|
||
2 0.4037753207 10.9872853850
|
||
3 0.4685454330 12.7497697972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.186510079932987
|
||
@@ 3 2 -460.076599673914359
|
||
@@ 3 3 -460.011829561573734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8835 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2032 % / 0.9133 %
|
||
|
||
||T1||/||T2|| : 9.4109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.874937 |
|
||
| 1 3 | 2 2 | 182 | | 0.281703 |
|
||
| 1 3 | 3 2 | 183 | | -0.222196 |
|
||
| 1 3 | 4 2 | 184 | | -0.291437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.027770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198880
|
||
|
||
|
||
Printed all double excitations greater than 0.021133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9631 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2154 % / 0.8216 %
|
||
|
||
||T1||/||T2|| : 9.7692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.367747 |
|
||
| 1 3 | 2 2 | 182 | | -0.493689 |
|
||
| 1 3 | 3 2 | 183 | | 0.754846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.005501 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.006601 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004382 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.006965 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004412 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.009336 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006252 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.014247 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.006484 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005529 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.007912 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004500 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005136 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.005577 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.007697 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005058 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011079 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.004747 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004456 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006661 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.006603 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004338 |
|
||
| 1 1 3 1 | 31 3 1 5 | 168 175 | (-) 38970 | -0.004167 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004198 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005165 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005214 |
|
||
| 3 2 1 2 | 21 11 4 2 | 90 249 | (-) 55394 | -0.004102 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.016191 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.005652 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008414 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.010367 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.006482 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.005802 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.012250 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.005623 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005630 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.012674 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004168 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.010414 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.006714 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004513 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004559 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.014519 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.006309 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.010736 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.005362 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.004781 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.006660 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008017 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005262 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004805 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004615 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004212 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.006484 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004273 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.004837 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004222 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.006673 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004534 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006002 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004197 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006105 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.004678 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.005970 |
|
||
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004528 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006178 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.009079 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.011376 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.008410 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.004865 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.005575 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.015948 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.006463 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.007378 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.010048 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005062 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.006835 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.005057 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.008761 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.011170 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.010733 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005288 |
|
||
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.004915 |
|
||
| 1 2 3 2 | 41 12 2 2 | 221 250 | (-) 55748 | 0.004146 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.017264 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009172 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005495 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.016404 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.007540 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008326 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005495 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005062 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.008362 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.006219 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007059 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.006965 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004412 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.009336 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006252 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.014247 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.005717 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.004712 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004406 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005494 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005529 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.007912 |
|
||
| 1 3 3 3 | 24 3 1 1 | 161 264 | (-) 58810 | 0.004327 |
|
||
| 4 2 1 1 | 10 6 2 3 | 21 52 | (-) 75979 | 0.004102 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.006714 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.005717 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004559 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005495 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.012087 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.005393 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.006622 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.007956 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.008063 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005172 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005164 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004280 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007035 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.007956 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.006632 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.005089 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.004834 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.005466 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.006587 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005268 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004636 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.004073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2382 % / 0.9066 %
|
||
|
||
||T1||/||T2|| : 9.2925
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.793672 |
|
||
| 1 3 | 3 2 | 183 | | 0.573432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023308 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.029903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198852
|
||
|
||
|
||
Printed all double excitations greater than 0.021399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.5117392000 13.9251319860
|
||
2 0.5149250080 14.0118222317
|
||
3 0.5495056246 14.9528086763
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.968635794592842
|
||
@@ 4 2 -459.965449986587714
|
||
@@ 4 3 -459.930869369984862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9880 %
|
||
|
||
Double Excitation Contribution : 4.0120 %
|
||
|
||
||T1||/||T2|| : 4.8913
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684769 |
|
||
| 3 2 | 1 2 | 79 | | 0.684769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057788 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.047859 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.047859 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.195947
|
||
|
||
Printed all double excitations greater than 0.040060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1862 %
|
||
|
||
Double Excitation Contribution : 3.8138 %
|
||
|
||
||T1||/||T2|| : 5.0220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682078 |
|
||
| 3 2 | 1 2 | 79 | | -0.682078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045002 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045002 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045002 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.196149
|
||
|
||
Printed all double excitations greater than 0.039058
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1452 %
|
||
|
||
Double Excitation Contribution : 3.8548 %
|
||
|
||
||T1||/||T2|| : 4.9942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.678607 |
|
||
| 3 2 | 2 2 | 80 | | -0.678606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007858 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007858 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009865 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010883 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009865 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010883 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.010881 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013489 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008836 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.011265 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033008 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011803 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016357 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033008 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016357 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.009054 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.013024 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.019309 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.013024 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.019309 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033008 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.013024 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016357 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.019309 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.010881 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013489 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.009054 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008836 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.011265 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033008 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013024 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011803 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016357 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.019309 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.012274 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.010239 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.009845 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015301 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.012274 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.012274 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.010239 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.010239 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.009845 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.009845 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.012274 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.010239 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.009845 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.015301 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.015301 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015301 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012283 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.010930 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012172 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.013386 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009602 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008548 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009352 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012283 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.014291 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.008704 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.011705 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.014160 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015149 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.009623 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017291 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011965 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021057 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012121 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.009602 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008406 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.007928 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.033796 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008818 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.011996 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015608 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017291 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011862 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008826 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008255 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021057 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012121 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.009602 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012283 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008406 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.007938 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.014542 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.012954 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.015086 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021057 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012121 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.017929 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008818 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.011264 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017291 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017291 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008406 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.007938 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008406 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.007928 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.010930 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012172 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.013386 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.009602 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008548 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009352 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012283 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.011996 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015608 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017291 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011862 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.014291 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.008704 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.011705 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.014160 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017291 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017291 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011965 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.017929 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008818 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008826 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008255 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.014542 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.012954 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.015086 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021057 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012121 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.011264 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017291 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.033796 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008818 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015149 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.009623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.196107
|
||
|
||
Printed all double excitations greater than 0.007853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.4995713631 13.5940283019
|
||
2 0.5155367846 14.0284695195
|
||
3 0.5268379367 14.3359895111
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.980803631465278
|
||
@@ 4 2 -459.964838209998618
|
||
@@ 4 3 -459.953537057907397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1939 % / 0.8051 %
|
||
|
||
||T1||/||T2|| : 9.9548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.683673 |
|
||
| 3 2 | 1 2 | 79 | | 0.683673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021268 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2045 % / 0.9839 %
|
||
|
||
||T1||/||T2|| : 9.1188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.692223 |
|
||
| 3 2 | 1 2 | 79 | | -0.692223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027798 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1549 % / 0.7501 %
|
||
|
||
||T1||/||T2|| : 10.4641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.678311 |
|
||
| 3 2 | 2 2 | 80 | | 0.678311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005366 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005481 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005366 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005481 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004605 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.003932 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008576 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005782 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005123 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016482 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008261 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004220 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.005918 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006093 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009155 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005123 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016482 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006093 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008261 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009155 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004605 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.003932 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008576 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004220 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.005918 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005782 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005288 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004772 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007121 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005484 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005619 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007121 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005108 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005484 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005619 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.007963 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.003952 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004772 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006026 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.007963 |
|
||
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.003940 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004030 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.003952 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005288 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.006247 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.005115 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006300 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006020 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006493 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.006469 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004950 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004234 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004785 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004415 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006152 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007008 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004305 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003958 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005615 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006900 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005201 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004802 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004014 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.004854 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016139 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004120 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006983 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005822 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004104 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004203 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004702 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004277 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.004336 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005510 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.007323 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.006588 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.007505 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006294 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010836 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006018 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.009177 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004086 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004025 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005714 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008774 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.003845 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003806 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.004336 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.004854 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.006247 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.005115 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006300 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006020 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006493 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.006469 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004950 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004234 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004785 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004415 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006152 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004120 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006983 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005822 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004104 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007008 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004305 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003958 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005615 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006900 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.003845 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003806 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004014 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005510 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.009177 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004086 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004203 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004702 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004277 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.007323 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.006588 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.007505 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006294 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010836 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006018 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005714 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008774 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016139 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004025 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005201 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.199093
|
||
|
||
|
||
Printed all double excitations greater than 0.003805
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.4803749945751861
|
||
Iter. 1: Coupled cluster CC3 energy : -460.4910935350432624
|
||
Iter. 2: Coupled cluster CC3 energy : -460.4914582763420299
|
||
Iter. 3: Coupled cluster CC3 energy : -460.4916274791447677
|
||
Iter. 4: Coupled cluster CC3 energy : -460.4916341222700567
|
||
Iter. 5: Coupled cluster CC3 energy : -460.4916301516847170
|
||
Iter. 6: Coupled cluster CC3 energy : -460.4916303192108558
|
||
Iter. 7: Coupled cluster CC3 energy : -460.4916304163565997
|
||
Iter. 8: Coupled cluster CC3 energy : -460.4916303892272254
|
||
Iter. 9: Coupled cluster CC3 energy : -460.4916303901258061
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.491630390126
|
||
Final 2-norm of the CC vector function: 2.04905443D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.1098112090
|
||
|
||
Total RSTAR energy: -460.4803749946
|
||
|
||
Total CC3 energy: -460.4916303901
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.553983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4744104897 12.9093661071
|
||
2 0.5095227830 13.8648202131
|
||
3 0.5527922437 15.0422421328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.017219900475595
|
||
@@ 1 2 -459.982107607082241
|
||
@@ 1 3 -459.938838146382238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5712 %
|
||
|
||
Double Excitation Contribution : 5.4288 %
|
||
|
||
||T1||/||T2|| : 4.1737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.892884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056569 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049306 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047529 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8985
|
||
|
||
Printed all single excitations greater than 0.194495
|
||
|
||
Printed all double excitations greater than 0.046600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9232 %
|
||
|
||
Double Excitation Contribution : 4.0768 %
|
||
|
||
||T1||/||T2|| : 4.8507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.684770 |
|
||
| 3 3 | 1 2 | 285 | | 0.684770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059804 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.040382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7288 %
|
||
|
||
Double Excitation Contribution : 4.2712 %
|
||
|
||
||T1||/||T2|| : 4.7342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.681817 |
|
||
| 3 3 | 2 2 | 286 | | -0.681817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.016080 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013963 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.016437 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015991 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016191 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009604 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009670 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015885 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013216 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008650 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.017369 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015756 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009485 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010499 |
|
||
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.008472 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.016080 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013963 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.016437 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015991 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016191 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009604 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009670 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015885 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013216 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008650 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.017369 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015756 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009485 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010499 |
|
||
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.008472 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009120 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.035936 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014006 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012178 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025899 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.019815 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.013117 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022371 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008564 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010561 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024177 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024177 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010536 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010536 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009120 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.035936 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014006 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012178 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025899 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.019815 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.013117 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022371 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008564 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010561 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008729 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033227 |
|
||
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008698 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013274 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009286 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009419 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010305 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.012521 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.014907 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009876 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.012711 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.019398 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.012458 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012433 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009819 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010430 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034690 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016711 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013145 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019985 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.012966 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012877 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.010538 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010619 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009281 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.010030 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016032 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022226 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022083 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008729 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033227 |
|
||
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008698 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013274 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009286 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009419 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010305 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034690 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016711 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013145 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019985 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.012521 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014907 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009876 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.012711 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.019398 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.012458 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012433 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009819 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010430 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022083 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.012966 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.012877 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.010538 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010619 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009281 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.010030 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016032 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022226 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022339 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012553 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010358 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013236 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022339 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012553 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010358 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013236 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017382 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010000 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010000 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012526 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012526 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195682
|
||
|
||
Printed all double excitations greater than 0.008267
|
||
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= 0.552792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474411 12.909383
|
||
2 0.509523 13.864833
|
||
3 0.552793 15.042265
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.938837296599218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5712 %
|
||
|
||
Double Excitation Contribution : 5.4288 %
|
||
|
||
||T1||/||T2|| : 4.1737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.892884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056569 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049306 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047529 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8985
|
||
|
||
Printed all single excitations greater than 0.194495
|
||
|
||
Printed all double excitations greater than 0.046600
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9232 %
|
||
|
||
Double Excitation Contribution : 4.0768 %
|
||
|
||
||T1||/||T2|| : 4.8507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.684770 |
|
||
| 3 3 | 1 2 | 285 | | 0.684770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059804 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.040382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7288 %
|
||
|
||
Double Excitation Contribution : 4.2712 %
|
||
|
||
||T1||/||T2|| : 4.7342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.681817 |
|
||
| 3 3 | 2 2 | 286 | | -0.681817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.016080 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.013963 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | 28813 | -0.016437 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.015991 |
|
||
| 2 1 2 1 | 3 1 2 5 | 241 173 | 29093 | 0.016191 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | 0.009604 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | 29577 | -0.009670 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | -0.015885 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | 29095 | -0.013216 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | 30065 | 0.008650 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.017369 |
|
||
| 2 1 2 1 | 3 4 2 5 | 241 176 | 29096 | -0.015756 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | 28858 | -0.009485 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | 28859 | -0.010499 |
|
||
| 2 1 2 1 | 2 9 2 5 | 240 181 | 28861 | 0.008472 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | -0.016080 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | -0.013963 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | 40888 | 0.016437 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.015991 |
|
||
| 3 1 3 1 | 3 1 2 5 | 287 173 | 41214 | -0.016191 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.009604 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | 41790 | 0.009670 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.015885 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | 41216 | 0.013216 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | 42370 | -0.008650 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | 0.017369 |
|
||
| 3 1 3 1 | 3 4 2 5 | 287 176 | 41217 | 0.015756 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | 40933 | 0.009485 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | 40934 | 0.010499 |
|
||
| 3 1 3 1 | 2 9 2 5 | 286 181 | 40936 | -0.008472 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.009120 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.035936 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | 29642 | -0.014006 |
|
||
| 2 2 2 2 | 2 2 2 2 | 240 240 | 28920 | -0.012178 |
|
||
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.025899 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | 29401 | 0.019815 |
|
||
| 2 2 2 2 | 5 2 2 2 | 243 240 | 29643 | 0.013117 |
|
||
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.022372 |
|
||
| 2 2 2 2 | 9 2 2 2 | 247 240 | 30621 | -0.008564 |
|
||
| 2 2 2 2 | 5 4 2 2 | 243 242 | 29645 | 0.010561 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | 40994 | 0.024177 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | 40710 | -0.024177 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | 41568 | 0.010536 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | 40997 | -0.010536 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.009120 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | 0.035936 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | 41901 | 0.014006 |
|
||
| 3 3 3 3 | 2 2 2 2 | 286 286 | 41041 | 0.012178 |
|
||
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | 0.025899 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | 41614 | -0.019815 |
|
||
| 3 3 3 3 | 5 2 2 2 | 289 286 | 41902 | -0.013117 |
|
||
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | -0.022372 |
|
||
| 3 3 3 3 | 9 2 2 2 | 293 286 | 43064 | 0.008564 |
|
||
| 3 3 3 3 | 5 4 2 2 | 289 288 | 41904 | -0.010561 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | 49833 | -0.008729 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | 0.033227 |
|
||
| 2 2 1 1 | 3 2 5 4 | 95 71 | 51814 | -0.008698 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | 52005 | -0.013274 |
|
||
| 2 2 1 1 | 2 5 5 4 | 94 74 | 51723 | -0.009286 |
|
||
| 2 2 1 1 | 2 2 5 5 | 94 94 | 51743 | -0.009419 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | 51837 | 0.010305 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | 59910 | 0.012521 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.014907 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | -0.009876 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | 60390 | -0.012711 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | 60552 | -0.019398 |
|
||
| 1 2 2 1 | 6 2 2 4 | 164 71 | 60715 | 0.012458 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | 61377 | -0.012433 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.009819 |
|
||
| 1 2 2 1 | 5 2 2 5 | 163 94 | 60575 | 0.010430 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | 69927 | 0.034690 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | 70140 | -0.016711 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | 69950 | -0.013145 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | 70377 | -0.019985 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | 60478 | 0.012966 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.012876 |
|
||
| 1 1 2 2 | 3 2 2 2 | 161 160 | 60318 | 0.010538 |
|
||
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.010619 |
|
||
| 1 1 2 2 | 8 3 2 2 | 166 161 | 61134 | -0.009281 |
|
||
| 1 1 2 2 | 5 4 2 2 | 163 162 | 60643 | -0.010030 |
|
||
| 1 1 2 2 | 8 5 2 2 | 166 163 | 61136 | -0.016032 |
|
||
| 1 1 2 2 | 11 5 2 2 | 169 163 | 61637 | 0.022226 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | 70496 | -0.022083 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | 74809 | 0.008729 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.033227 |
|
||
| 3 3 1 1 | 3 2 5 4 | 95 71 | 76790 | 0.008698 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | 76981 | 0.013274 |
|
||
| 3 3 1 1 | 2 5 5 4 | 94 74 | 76699 | 0.009286 |
|
||
| 3 3 1 1 | 2 2 5 5 | 94 94 | 76719 | 0.009419 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | 76813 | -0.010305 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | 80326 | -0.034690 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | 80453 | 0.016711 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | 80349 | 0.013145 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | 80604 | 0.019985 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | 88615 | -0.012521 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | -0.014907 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009876 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | 89161 | 0.012711 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | 89345 | -0.019398 |
|
||
| 1 3 3 1 | 6 2 2 4 | 186 71 | 89530 | -0.012458 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | 90280 | -0.012433 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | 0.009819 |
|
||
| 1 3 3 1 | 5 2 2 5 | 185 94 | 89368 | 0.010430 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | 80637 | 0.022083 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | 89271 | -0.012966 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | 0.012876 |
|
||
| 1 1 3 3 | 3 2 2 2 | 183 182 | 89089 | -0.010538 |
|
||
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | 0.010619 |
|
||
| 1 1 3 3 | 8 3 2 2 | 188 183 | 90015 | 0.009281 |
|
||
| 1 1 3 3 | 5 4 2 2 | 185 184 | 89458 | -0.010030 |
|
||
| 1 1 3 3 | 8 5 2 2 | 188 185 | 90017 | -0.016032 |
|
||
| 1 1 3 3 | 11 5 2 2 | 191 185 | 90584 | -0.022226 |
|
||
| 3 4 2 1 | 2 1 2 4 | 80 34 | 100424 | -0.022339 |
|
||
| 3 4 2 1 | 2 2 2 4 | 80 35 | 100425 | 0.012553 |
|
||
| 3 4 2 1 | 2 1 2 5 | 80 45 | 100435 | 0.010358 |
|
||
| 3 4 2 1 | 2 3 2 5 | 80 47 | 100437 | 0.013236 |
|
||
| 2 4 3 1 | 2 1 2 4 | 126 34 | 105139 | 0.022339 |
|
||
| 2 4 3 1 | 2 2 2 4 | 126 35 | 105140 | -0.012553 |
|
||
| 2 4 3 1 | 2 1 2 5 | 126 45 | 105150 | -0.010358 |
|
||
| 2 4 3 1 | 2 3 2 5 | 126 47 | 105152 | -0.013236 |
|
||
| 3 3 2 2 | 6 2 2 2 | 84 80 | 100796 | 0.017382 |
|
||
| 2 3 3 2 | 2 1 2 2 | 126 79 | 105184 | -0.010000 |
|
||
| 2 3 3 2 | 1 2 2 2 | 125 80 | 105060 | 0.010000 |
|
||
| 2 3 3 2 | 6 2 2 2 | 130 80 | 105695 | 0.012526 |
|
||
| 2 3 3 2 | 2 6 2 2 | 126 84 | 105189 | -0.012526 |
|
||
| 2 2 3 3 | 6 2 2 2 | 130 126 | 105741 | -0.017382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.195682
|
||
|
||
Printed all double excitations greater than 0.008267
|
||
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= 0.509523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474469 12.910963
|
||
2 0.509577 13.866306
|
||
|
||
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.982052987870532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5907 %
|
||
|
||
Double Excitation Contribution : 5.4093 %
|
||
|
||
||T1||/||T2|| : 4.1817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.892990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056442 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049207 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047317 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8986
|
||
|
||
Printed all single excitations greater than 0.194516
|
||
|
||
Printed all double excitations greater than 0.046516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9354 %
|
||
|
||
Double Excitation Contribution : 4.0646 %
|
||
|
||
||T1||/||T2|| : 4.8582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.684815 |
|
||
| 3 3 | 1 2 | 285 | | 0.684815 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059668 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.195893
|
||
|
||
Printed all double excitations greater than 0.040322
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474469
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474515 12.912206
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.017115543816317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6062 %
|
||
|
||
Double Excitation Contribution : 5.3938 %
|
||
|
||
||T1||/||T2|| : 4.1881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.893069 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.056335 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.049128 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047163 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8987
|
||
|
||
Printed all single excitations greater than 0.194531
|
||
|
||
Printed all double excitations greater than 0.046449
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.499572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4075674390 11.0904741752
|
||
2 0.4790229046 13.0348763020
|
||
3 0.4979521106 13.5499662009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.084062951086082
|
||
@@ 1 2 -460.012607485541366
|
||
@@ 1 3 -459.993678279481969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2559 % / 0.9150 %
|
||
|
||
||T1||/||T2|| : 9.1870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.807066 |
|
||
| 1 1 | 2 5 | 174 | | 0.311851 |
|
||
| 1 1 | 3 5 | 175 | | -0.318301 |
|
||
| 1 1 | 4 5 | 176 | | -0.332451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005213 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013851 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005888 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014799 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018664 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010710 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011164 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008643 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004722 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004954 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005930 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005830 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005734 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006928 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004813 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005957 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007198 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004648 |
|
||
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004335 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005177 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006284 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009067 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006655 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005448 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006694 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009744 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008010 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005531 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004687 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009317 |
|
||
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004983 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005495 |
|
||
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005082 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005951 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006956 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010139 |
|
||
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005062 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009240 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018793 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008875 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007937 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007221 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008045 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016686 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018633 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010374 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007350 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008325 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004632 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004824 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004939 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006181 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005989 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009231 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007467 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009240 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018793 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008875 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007937 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007221 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008045 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016686 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018633 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010374 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007350 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008325 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004632 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004824 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004939 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006181 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005989 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009231 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007467 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004982 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008860 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005867 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004620 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005470 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005398 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005187 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006481 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007111 |
|
||
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005398 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005989 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007111 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010853 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005430 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010853 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004982 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005398 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005989 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007111 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008860 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005867 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004620 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005470 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005398 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005187 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006481 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007111 |
|
||
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010853 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010853 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005430 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.004328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3638 % / 0.5982 %
|
||
|
||
||T1||/||T2|| : 10.1463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.669569 |
|
||
| 3 3 | 1 2 | 285 | | 0.669569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 0.9851 %
|
||
|
||
||T1||/||T2|| : 8.9873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.684678 |
|
||
| 3 3 | 1 2 | 285 | | -0.684678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.045538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022117
|
||
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= 0.497952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407567 11.090453
|
||
2 0.479022 13.034861
|
||
3 0.497951 13.549948
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.993678963461093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8291 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2559 % / 0.9150 %
|
||
|
||
||T1||/||T2|| : 9.1870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.807066 |
|
||
| 1 1 | 2 5 | 174 | | 0.311851 |
|
||
| 1 1 | 3 5 | 175 | | -0.318301 |
|
||
| 1 1 | 4 5 | 176 | | -0.332451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005213 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013851 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005888 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014799 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018664 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010710 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011164 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008643 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004722 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004954 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005930 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005830 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005734 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006928 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004813 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005957 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007198 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004648 |
|
||
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004335 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005177 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006284 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009067 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006655 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005448 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006694 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009744 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008010 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005531 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004687 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009317 |
|
||
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004983 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005495 |
|
||
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005082 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005951 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006956 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010139 |
|
||
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005062 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009240 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018793 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008875 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007937 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007221 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008045 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016686 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018633 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010374 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007350 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008325 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004632 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004824 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004939 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006181 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005989 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009231 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007467 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009240 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018793 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008875 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007937 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007221 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008045 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016686 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018633 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010374 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007350 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008325 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004632 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004824 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004939 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006181 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005989 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009231 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007467 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004982 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008860 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005867 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004620 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005470 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005398 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005187 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006481 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007111 |
|
||
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005398 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005989 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007111 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010853 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005430 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010853 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004982 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005398 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005989 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007111 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008860 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005867 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004620 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005470 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005398 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005187 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006481 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007111 |
|
||
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010853 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010853 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005430 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198826
|
||
|
||
|
||
Printed all double excitations greater than 0.004328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0380 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3638 % / 0.5982 %
|
||
|
||
||T1||/||T2|| : 10.1463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.669569 |
|
||
| 3 3 | 1 2 | 285 | | 0.669569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7771 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 0.9851 %
|
||
|
||
||T1||/||T2|| : 8.9873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.684678 |
|
||
| 3 3 | 1 2 | 285 | | -0.684678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.045538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022117
|
||
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= 0.479022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407582 11.090874
|
||
2 0.479035 13.035218
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -460.012594929105262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2556 % / 0.9140 %
|
||
|
||
||T1||/||T2|| : 9.1923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.807090 |
|
||
| 1 1 | 2 5 | 174 | | 0.311845 |
|
||
| 1 1 | 3 5 | 175 | | -0.318289 |
|
||
| 1 1 | 4 5 | 176 | | -0.332437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005211 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013839 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005884 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014790 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018651 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010703 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011157 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008641 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004721 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004953 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005929 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005828 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005732 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006925 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004812 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005953 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007195 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004646 |
|
||
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004334 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005175 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006281 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009063 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006651 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005447 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006689 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009734 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.008002 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005529 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004685 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009315 |
|
||
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004981 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005494 |
|
||
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005080 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005950 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006953 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010136 |
|
||
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005061 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009233 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018779 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006216 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004564 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008874 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007934 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007217 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008041 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016663 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018609 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010363 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007346 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008321 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004627 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004822 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004936 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006177 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005986 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009226 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007462 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009233 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018779 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006216 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004564 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008874 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007934 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007217 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008041 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016663 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018609 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010363 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007346 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008321 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004627 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004822 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004936 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006177 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005986 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009226 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007462 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004980 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008855 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005559 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005862 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004616 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005467 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005394 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005182 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006479 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007107 |
|
||
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004399 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005394 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005986 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007107 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010844 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005427 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005247 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010844 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005247 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004980 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005394 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005986 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007107 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008855 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005559 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005862 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004616 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005467 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005394 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005182 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006479 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007107 |
|
||
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004399 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010844 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005247 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010844 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005427 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198827
|
||
|
||
|
||
Printed all double excitations greater than 0.004326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0391 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3633 % / 0.5976 %
|
||
|
||
||T1||/||T2|| : 10.1522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.669574 |
|
||
| 3 3 | 1 2 | 285 | | 0.669574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.036858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019605
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.407582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.407639 11.092432
|
||
|
||
Converged root to diff. -0.000057 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.083991002981293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2542 % / 0.9098 %
|
||
|
||
||T1||/||T2|| : 9.2147
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.807144 |
|
||
| 1 1 | 2 5 | 174 | | 0.311828 |
|
||
| 1 1 | 3 5 | 175 | | -0.318260 |
|
||
| 1 1 | 4 5 | 176 | | -0.332436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 131 130 | (-) 8645 | -0.005210 |
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.013794 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (+) 15181 | -0.005872 |
|
||
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.014754 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | 0.018606 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (+) 15530 | 0.010686 |
|
||
| 1 1 1 1 | 4 1 5 4 | 176 130 | (-) 15530 | 0.011132 |
|
||
| 1 1 1 1 | 6 1 5 4 | 178 130 | (-) 15883 | -0.008632 |
|
||
| 1 1 1 1 | 7 1 5 4 | 179 130 | (-) 16061 | 0.004718 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (+) 16240 | 0.004951 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005924 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (+) 16420 | -0.005826 |
|
||
| 1 1 1 1 | 2 2 5 4 | 174 131 | (-) 15182 | -0.005720 |
|
||
| 1 1 1 1 | 3 2 5 4 | 175 131 | (-) 15356 | 0.006911 |
|
||
| 1 1 1 1 | 4 2 5 4 | 176 131 | (-) 15531 | 0.004804 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | -0.005941 |
|
||
| 1 1 1 1 | 3 3 5 4 | 175 132 | (-) 15357 | -0.007182 |
|
||
| 1 1 1 1 | 4 3 5 4 | 176 132 | (-) 15532 | -0.004637 |
|
||
| 1 1 1 1 | 6 3 5 4 | 178 132 | (-) 15885 | 0.004328 |
|
||
| 1 1 1 1 | 1 4 5 4 | 173 133 | (-) 15011 | 0.005169 |
|
||
| 1 1 1 1 | 2 4 5 4 | 174 133 | (-) 15184 | 0.006270 |
|
||
| 1 1 1 1 | 3 4 5 4 | 175 133 | (-) 15358 | -0.009047 |
|
||
| 1 1 1 1 | 1 6 5 4 | 173 135 | (-) 15013 | 0.006640 |
|
||
| 1 1 1 1 | 1 7 5 4 | 173 136 | (-) 15014 | -0.005446 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | -0.006670 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.009699 |
|
||
| 1 1 1 1 | 4 1 5 5 | 176 173 | (-) 15573 | -0.007981 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | 0.005515 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004682 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | 0.009306 |
|
||
| 1 1 1 1 | 9 1 5 5 | 181 173 | (-) 16463 | 0.004977 |
|
||
| 1 1 1 1 | 12 1 5 5 | 184 173 | (-) 17009 | -0.005489 |
|
||
| 1 1 1 1 | 6 2 5 5 | 178 174 | (-) 15927 | 0.005071 |
|
||
| 1 1 1 1 | 8 2 5 5 | 180 174 | (-) 16284 | 0.005944 |
|
||
| 1 1 1 1 | 6 3 5 5 | 178 175 | (-) 15928 | -0.006940 |
|
||
| 1 1 1 1 | 6 4 5 5 | 178 176 | (-) 15929 | -0.010123 |
|
||
| 1 1 1 1 | 8 6 5 5 | 180 178 | (-) 16288 | 0.005057 |
|
||
| 1 1 1 1 | 9 6 5 5 | 181 178 | (-) 16468 | -0.004316 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.009210 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.018733 |
|
||
| 2 1 2 1 | 3 1 2 4 | 241 130 | (-) 29050 | -0.006212 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (+) 29533 | -0.004565 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.008868 |
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.007919 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.007203 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (-) 28813 | -0.008024 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | -0.016556 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.018500 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.010315 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | 0.007335 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | 0.008309 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (+) 28854 | 0.004609 |
|
||
| 2 1 2 1 | 3 2 2 5 | 241 174 | (+) 29094 | -0.004812 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004925 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (-) 28856 | 0.006156 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | 0.005976 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (+) 28858 | 0.009205 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.007443 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.009210 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.018733 |
|
||
| 3 1 3 1 | 3 1 2 4 | 287 130 | (-) 41171 | -0.006212 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (+) 41746 | -0.004565 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.008868 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.007919 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.007203 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (-) 40888 | -0.008024 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | -0.016556 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.018500 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.010315 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | 0.007335 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | 0.008309 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (+) 40929 | 0.004609 |
|
||
| 3 1 3 1 | 3 2 2 5 | 287 174 | (+) 41215 | -0.004812 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004925 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (-) 40931 | 0.006156 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.005976 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (+) 40933 | 0.009205 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.007443 |
|
||
| 2 2 1 1 | 3 2 5 5 | 95 94 | (-) 51837 | -0.004975 |
|
||
| 1 2 2 1 | 1 2 2 4 | 159 71 | (-) 59910 | -0.008835 |
|
||
| 1 2 2 1 | 1 5 2 4 | 159 74 | (-) 59913 | 0.005552 |
|
||
| 1 2 2 1 | 1 1 2 5 | 159 93 | (-) 59932 | 0.005836 |
|
||
| 1 2 2 1 | 2 1 2 5 | 160 93 | (-) 60091 | 0.004597 |
|
||
| 1 2 2 1 | 3 1 2 5 | 161 93 | (-) 60251 | -0.005447 |
|
||
| 1 2 2 1 | 5 1 2 5 | 163 93 | (-) 60574 | -0.005381 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005164 |
|
||
| 1 2 2 1 | 1 3 2 5 | 159 95 | (-) 59934 | -0.006470 |
|
||
| 1 2 2 1 | 5 3 2 5 | 163 95 | (-) 60576 | -0.007096 |
|
||
| 1 2 2 1 | 1 7 2 5 | 159 99 | (-) 59938 | 0.004397 |
|
||
| 4 2 3 1 | 1 1 2 5 | 213 93 | (-) 69949 | 0.005381 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (+) 69951 | 0.005976 |
|
||
| 4 2 3 1 | 1 3 2 5 | 213 95 | (-) 69951 | 0.007096 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.010788 |
|
||
| 1 1 2 2 | 6 1 2 2 | 164 159 | (-) 60803 | -0.005407 |
|
||
| 1 1 2 2 | 11 1 2 2 | 169 159 | (-) 61633 | 0.005243 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010788 |
|
||
| 4 1 3 2 | 3 1 2 2 | 215 159 | (-) 70442 | -0.005243 |
|
||
| 3 3 1 1 | 3 2 5 5 | 95 94 | (-) 76813 | -0.004975 |
|
||
| 4 3 2 1 | 1 1 2 5 | 127 93 | (-) 80348 | 0.005381 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (+) 80350 | 0.005976 |
|
||
| 4 3 2 1 | 1 3 2 5 | 127 95 | (-) 80350 | 0.007096 |
|
||
| 1 3 3 1 | 1 2 2 4 | 181 71 | (-) 88615 | -0.008835 |
|
||
| 1 3 3 1 | 1 5 2 4 | 181 74 | (-) 88618 | 0.005552 |
|
||
| 1 3 3 1 | 1 1 2 5 | 181 93 | (-) 88637 | 0.005836 |
|
||
| 1 3 3 1 | 2 1 2 5 | 182 93 | (-) 88818 | 0.004597 |
|
||
| 1 3 3 1 | 3 1 2 5 | 183 93 | (-) 89000 | -0.005447 |
|
||
| 1 3 3 1 | 5 1 2 5 | 185 93 | (-) 89367 | 0.005381 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005164 |
|
||
| 1 3 3 1 | 1 3 2 5 | 181 95 | (-) 88639 | -0.006470 |
|
||
| 1 3 3 1 | 5 3 2 5 | 185 95 | (-) 89369 | 0.007096 |
|
||
| 1 3 3 1 | 1 7 2 5 | 181 99 | (-) 88643 | 0.004397 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010788 |
|
||
| 1 4 3 2 | 1 3 2 2 | 181 129 | (-) 88673 | 0.005243 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | -0.010788 |
|
||
| 1 1 3 3 | 6 1 2 2 | 186 181 | (-) 89640 | -0.005407 |
|
||
| 1 1 3 3 | 11 1 2 2 | 191 181 | (-) 90580 | -0.005243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198833
|
||
|
||
|
||
Printed all double excitations greater than 0.004316
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.476617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3115481153 8.4776554656
|
||
2 0.4252467638 11.5715530743
|
||
3 0.4739610341 12.8971357997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.180082274815106
|
||
@@ 2 2 -460.066383626309118
|
||
@@ 2 3 -460.017669356017109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6806 %
|
||
|
||
Double Excitation Contribution : 5.3194 %
|
||
|
||
||T1||/||T2|| : 4.2189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.898615 |
|
||
| 1 2 | 2 2 | 160 | | 0.212889 |
|
||
| 1 2 | 4 2 | 162 | | -0.245777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056780 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046319 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049005 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067736 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.194608
|
||
|
||
Printed all double excitations greater than 0.046128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0182 %
|
||
|
||
Double Excitation Contribution : 4.9818 %
|
||
|
||
||T1||/||T2|| : 4.3673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.285153 |
|
||
| 1 2 | 2 2 | 160 | | -0.550335 |
|
||
| 1 2 | 3 2 | 161 | | 0.727819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.194955
|
||
|
||
Printed all double excitations greater than 0.044640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0733 %
|
||
|
||
Double Excitation Contribution : 4.9267 %
|
||
|
||
||T1||/||T2|| : 4.3929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.761942 |
|
||
| 1 2 | 3 2 | 161 | | 0.593952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.054148 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.061445 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.065885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044392
|
||
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= 0.473961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311550 8.477712
|
||
2 0.425248 11.571598
|
||
3 0.473962 12.897171
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.017668065970327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6806 %
|
||
|
||
Double Excitation Contribution : 5.3194 %
|
||
|
||
||T1||/||T2|| : 4.2189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.898619 |
|
||
| 1 2 | 2 2 | 160 | | 0.212882 |
|
||
| 1 2 | 4 2 | 162 | | -0.245776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056781 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046319 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.049005 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067736 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.194608
|
||
|
||
Printed all double excitations greater than 0.046128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0182 %
|
||
|
||
Double Excitation Contribution : 4.9818 %
|
||
|
||
||T1||/||T2|| : 4.3673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.285140 |
|
||
| 1 2 | 2 2 | 160 | | -0.550343 |
|
||
| 1 2 | 3 2 | 161 | | 0.727817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.194955
|
||
|
||
Printed all double excitations greater than 0.044640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0733 %
|
||
|
||
Double Excitation Contribution : 4.9267 %
|
||
|
||
||T1||/||T2|| : 4.3929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.761934 |
|
||
| 1 2 | 3 2 | 161 | | 0.593962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.054148 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.061446 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.065885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044392
|
||
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= 0.425248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311621 8.479652
|
||
2 0.425308 11.573228
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.066322089081325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7007 %
|
||
|
||
Double Excitation Contribution : 5.2993 %
|
||
|
||
||T1||/||T2|| : 4.2274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.898774 |
|
||
| 1 2 | 2 2 | 160 | | 0.212811 |
|
||
| 1 2 | 4 2 | 162 | | -0.245734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056559 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.046176 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.048888 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.067492 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.052064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.194629
|
||
|
||
Printed all double excitations greater than 0.046040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0361 %
|
||
|
||
Double Excitation Contribution : 4.9639 %
|
||
|
||
||T1||/||T2|| : 4.3756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.285104 |
|
||
| 1 2 | 2 2 | 160 | | -0.550436 |
|
||
| 1 2 | 3 2 | 161 | | 0.727879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.066492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.194973
|
||
|
||
Printed all double excitations greater than 0.044560
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311779 8.483942
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311779 8.483938
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.179851386261078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7428 %
|
||
|
||
Double Excitation Contribution : 5.2572 %
|
||
|
||
||T1||/||T2|| : 4.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.899073 |
|
||
| 1 2 | 2 2 | 160 | | 0.212709 |
|
||
| 1 2 | 4 2 | 162 | | -0.245691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.056067 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | 48681 | -0.045871 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.048627 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.066995 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.051529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194672
|
||
|
||
Printed all double excitations greater than 0.045857
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.468545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2919738156 7.9450116749
|
||
2 0.4023650755 10.9489106617
|
||
3 0.4663998356 12.6913851214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.199656574549181
|
||
@@ 2 2 -460.089265314639533
|
||
@@ 2 3 -460.025230554545601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.1181 %
|
||
|
||
||T1||/||T2|| : 8.4664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.874793 |
|
||
| 1 2 | 2 2 | 160 | | 0.279796 |
|
||
| 1 2 | 3 2 | 161 | | -0.220889 |
|
||
| 1 2 | 4 2 | 162 | | -0.290982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024658 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032592 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2761 % / 0.9996 %
|
||
|
||
||T1||/||T2|| : 8.7969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.363701 |
|
||
| 1 2 | 2 2 | 160 | | -0.496115 |
|
||
| 1 2 | 3 2 | 161 | | 0.753945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007415 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006368 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005579 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008238 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005404 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011937 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005256 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004592 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006841 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004612 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005607 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005575 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011551 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013901 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009997 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005300 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011145 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005475 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007467 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006724 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012650 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005715 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007667 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006311 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017771 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007717 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012818 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006031 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005654 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007633 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008731 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005638 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018629 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008254 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008793 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005679 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005210 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004652 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009907 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007236 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008014 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006336 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009142 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004971 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007290 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004889 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005912 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006019 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006760 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005732 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008158 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019310 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006733 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008949 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015435 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019824 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006329 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008029 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007243 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008076 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006476 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010723 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004687 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013139 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012346 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005753 |
|
||
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005315 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014147 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004528 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011274 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007316 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004712 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004790 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007888 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020337 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005683 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009882 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005679 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007498 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004735 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010132 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006714 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015337 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006146 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007178 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005754 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005227 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004811 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014222 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006389 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005986 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004541 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005122 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006585 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004609 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006653 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005199 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006445 |
|
||
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004790 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007498 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004735 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010132 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006714 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015337 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007178 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005732 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008158 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009142 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007580 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004680 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007316 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006146 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004790 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007864 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004942 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005679 |
|
||
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004668 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009108 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005923 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004613 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007485 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198720
|
||
|
||
|
||
Printed all double excitations greater than 0.004518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 1.1297 %
|
||
|
||
||T1||/||T2|| : 8.2739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.793233 |
|
||
| 1 2 | 3 2 | 161 | | 0.571896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024641 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
|
||
Printed all double excitations greater than 0.023998
|
||
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= 0.466400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291973 7.944979
|
||
2 0.402364 10.948870
|
||
3 0.466398 12.691337
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -460.025232336342299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.1181 %
|
||
|
||
||T1||/||T2|| : 8.4664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.874799 |
|
||
| 1 2 | 2 2 | 160 | | 0.279787 |
|
||
| 1 2 | 3 2 | 161 | | -0.220879 |
|
||
| 1 2 | 4 2 | 162 | | -0.290981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024658 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032593 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2761 % / 0.9996 %
|
||
|
||
||T1||/||T2|| : 8.7969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.363686 |
|
||
| 1 2 | 2 2 | 160 | | -0.496126 |
|
||
| 1 2 | 3 2 | 161 | | 0.753945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007415 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006368 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005579 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008238 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005404 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011937 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005256 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004592 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006841 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004611 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005607 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005575 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011551 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013901 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009996 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005300 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011145 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005475 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007467 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006725 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012650 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005715 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007667 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006311 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017770 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007717 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012818 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006031 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005654 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007633 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008731 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005638 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018629 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008254 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008793 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005679 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005210 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004652 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009907 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007235 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.008014 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006336 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009142 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004971 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007290 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004889 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005913 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006019 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006760 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005732 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008158 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019310 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006733 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008949 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015434 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019824 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006329 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.008028 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007243 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008076 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006476 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010724 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004687 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013139 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012346 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005753 |
|
||
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005315 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014147 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004528 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011274 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007316 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004712 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004790 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007888 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020337 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005683 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009882 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005679 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007498 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004735 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010132 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006714 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015337 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006146 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007178 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005754 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005227 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004811 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014223 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006389 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005987 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004541 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005122 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006585 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004609 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006653 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005199 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006445 |
|
||
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004790 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007498 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004735 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010132 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006714 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015337 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007178 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005732 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008158 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009142 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007579 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004680 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007316 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006146 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004790 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007864 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004942 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005679 |
|
||
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004668 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009107 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005923 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004613 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007485 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198720
|
||
|
||
|
||
Printed all double excitations greater than 0.004518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 1.1297 %
|
||
|
||
||T1||/||T2|| : 8.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.793228 |
|
||
| 1 2 | 3 2 | 161 | | 0.571905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024641 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.034670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
|
||
Printed all double excitations greater than 0.023998
|
||
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= 0.402364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292047 7.947011
|
||
2 0.402421 10.950430
|
||
|
||
Converged root to diff. -0.000057 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -460.089209478129987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 1.1127 %
|
||
|
||
||T1||/||T2|| : 8.4881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.874898 |
|
||
| 1 2 | 2 2 | 160 | | 0.279729 |
|
||
| 1 2 | 3 2 | 161 | | -0.220797 |
|
||
| 1 2 | 4 2 | 162 | | -0.290921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024529 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032436 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 0.9948 %
|
||
|
||
||T1||/||T2|| : 8.8202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.363630 |
|
||
| 1 2 | 2 2 | 160 | | -0.496189 |
|
||
| 1 2 | 3 2 | 161 | | 0.753974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006111 |
|
||
| 2 1 1 1 | 23 1 1 4 | 23 130 | (-) 28790 | 0.007396 |
|
||
| 2 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004686 |
|
||
| 1 1 2 1 | 15 10 1 3 | 130 96 | (-) 21315 | -0.004579 |
|
||
| 1 1 2 1 | 5 42 2 3 | 163 128 | (+) 28484 | -0.006349 |
|
||
| 1 1 2 1 | 22 43 1 3 | 137 129 | (-) 28681 | 0.005567 |
|
||
| 1 1 2 1 | 23 43 1 3 | 138 129 | (-) 28682 | -0.008229 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (+) 28683 | 0.005396 |
|
||
| 1 1 2 1 | 24 43 1 3 | 139 129 | (-) 28683 | 0.011920 |
|
||
| 1 1 2 1 | 24 43 2 3 | 182 129 | (-) 28726 | -0.005246 |
|
||
| 1 1 2 1 | 9 4 2 4 | 167 133 | (-) 29603 | 0.004591 |
|
||
| 1 1 2 1 | 10 4 2 4 | 168 133 | (-) 29604 | -0.006838 |
|
||
| 2 2 1 2 | 22 4 1 1 | 22 219 | (-) 48636 | -0.004600 |
|
||
| 2 2 1 2 | 23 4 1 1 | 23 219 | (-) 48637 | -0.005593 |
|
||
| 2 2 1 2 | 2 4 2 1 | 25 219 | (-) 48639 | 0.005566 |
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.011454 |
|
||
| 2 2 1 2 | 21 4 3 1 | 67 219 | (-) 48681 | 0.013826 |
|
||
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.009948 |
|
||
| 2 2 1 2 | 2 4 4 1 | 71 219 | (-) 48685 | 0.005291 |
|
||
| 2 2 1 2 | 14 5 5 1 | 106 220 | (-) 48943 | 0.011122 |
|
||
| 2 2 1 2 | 16 5 5 1 | 108 220 | (-) 48945 | 0.005460 |
|
||
| 2 2 1 2 | 17 5 5 1 | 109 220 | (-) 48946 | -0.007457 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.006684 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.012582 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (+) 49099 | 0.005684 |
|
||
| 2 2 1 2 | 16 6 2 1 | 39 221 | (-) 49099 | -0.007631 |
|
||
| 2 2 1 2 | 18 6 2 1 | 41 221 | (-) 49101 | 0.006304 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | 0.017671 |
|
||
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | -0.007680 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (+) 49294 | -0.012755 |
|
||
| 2 2 1 2 | 11 7 1 1 | 11 222 | (-) 49294 | 0.006009 |
|
||
| 2 2 1 2 | 12 7 1 1 | 12 222 | (-) 49295 | 0.005628 |
|
||
| 2 2 1 2 | 13 7 1 1 | 13 222 | (-) 49296 | 0.007612 |
|
||
| 2 2 1 2 | 15 7 1 1 | 15 222 | (-) 49298 | 0.008715 |
|
||
| 2 2 1 2 | 16 7 1 1 | 16 222 | (-) 49299 | 0.005631 |
|
||
| 2 2 1 2 | 21 7 1 1 | 21 222 | (-) 49304 | -0.004889 |
|
||
| 2 2 1 2 | 22 7 1 1 | 22 222 | (-) 49305 | -0.004775 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | 0.018567 |
|
||
| 2 2 1 2 | 9 7 4 1 | 78 222 | (-) 49361 | 0.008237 |
|
||
| 2 2 1 2 | 10 7 4 1 | 79 222 | (-) 49362 | -0.008787 |
|
||
| 2 2 1 2 | 12 7 4 1 | 81 222 | (-) 49364 | -0.005676 |
|
||
| 2 2 1 2 | 13 7 4 1 | 82 222 | (-) 49365 | -0.005208 |
|
||
| 2 2 1 2 | 5 8 3 1 | 51 223 | (-) 49557 | -0.004643 |
|
||
| 2 2 1 2 | 2 8 5 1 | 94 223 | (+) 49600 | 0.009865 |
|
||
| 2 2 1 2 | 3 8 5 1 | 95 223 | (+) 49601 | -0.007211 |
|
||
| 2 2 1 2 | 4 8 5 1 | 96 223 | (+) 49602 | 0.007993 |
|
||
| 2 2 1 2 | 21 10 1 1 | 21 225 | (-) 49973 | -0.006319 |
|
||
| 2 2 1 2 | 21 10 3 1 | 67 225 | (+) 50019 | -0.009113 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (+) 50214 | 0.004944 |
|
||
| 2 2 1 2 | 16 11 2 1 | 39 226 | (-) 50214 | -0.007275 |
|
||
| 2 2 1 2 | 19 11 2 1 | 42 226 | (-) 50217 | 0.004882 |
|
||
| 2 2 1 2 | 5 14 3 1 | 51 229 | (-) 50895 | 0.005902 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (+) 50941 | -0.006005 |
|
||
| 2 2 1 2 | 5 14 5 1 | 97 229 | (-) 50941 | 0.006748 |
|
||
| 2 2 1 2 | 18 16 5 1 | 110 231 | (-) 51400 | 0.005730 |
|
||
| 2 2 1 2 | 19 16 5 1 | 111 231 | (-) 51401 | -0.008155 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.019191 |
|
||
| 1 2 2 2 | 17 4 1 1 | 132 219 | (-) 48746 | 0.006699 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | (-) 48748 | -0.008937 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.015306 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.019687 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (+) 48792 | -0.006289 |
|
||
| 1 2 2 2 | 20 4 2 1 | 178 219 | (-) 48792 | 0.007979 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (+) 48794 | 0.007228 |
|
||
| 1 2 2 2 | 22 4 2 1 | 180 219 | (-) 48794 | -0.008063 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.006440 |
|
||
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.010669 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | (-) 48987 | 0.004667 |
|
||
| 1 2 2 2 | 36 5 1 1 | 151 220 | (-) 48988 | -0.013086 |
|
||
| 1 2 2 2 | 37 5 1 1 | 152 220 | (-) 48989 | -0.012310 |
|
||
| 1 2 2 2 | 40 5 1 1 | 155 220 | (-) 48992 | -0.005746 |
|
||
| 1 2 2 2 | 41 5 1 1 | 156 220 | (-) 48993 | -0.005308 |
|
||
| 1 2 2 2 | 32 6 2 1 | 190 221 | (-) 49250 | -0.014114 |
|
||
| 1 2 2 2 | 34 6 2 1 | 192 221 | (-) 49252 | -0.004513 |
|
||
| 1 2 2 2 | 35 6 2 1 | 193 221 | (-) 49253 | 0.011260 |
|
||
| 1 2 2 2 | 36 6 2 1 | 194 221 | (-) 49254 | 0.007305 |
|
||
| 1 2 2 2 | 40 6 2 1 | 198 221 | (-) 49258 | -0.004711 |
|
||
| 1 2 2 2 | 41 6 2 1 | 199 221 | (-) 49259 | 0.004786 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (+) 49405 | -0.007849 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | 0.020250 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (+) 49408 | 0.005676 |
|
||
| 1 2 2 2 | 10 7 1 1 | 125 222 | (-) 49408 | -0.009870 |
|
||
| 1 2 2 2 | 12 7 1 1 | 127 222 | (-) 49410 | 0.005676 |
|
||
| 1 2 2 2 | 20 9 1 1 | 135 224 | (-) 49864 | -0.007482 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (+) 49865 | 0.004730 |
|
||
| 1 2 2 2 | 21 9 1 1 | 136 224 | (-) 49865 | 0.010120 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (+) 49866 | -0.006705 |
|
||
| 1 2 2 2 | 22 9 1 1 | 137 224 | (-) 49866 | -0.015316 |
|
||
| 1 2 2 2 | 24 9 1 1 | 139 224 | (-) 49868 | -0.006140 |
|
||
| 1 2 2 2 | 22 9 2 1 | 180 224 | (-) 49909 | 0.007165 |
|
||
| 1 2 2 2 | 36 11 1 1 | 151 226 | (+) 50326 | -0.005734 |
|
||
| 1 2 2 2 | 8 12 1 1 | 123 227 | (+) 50521 | 0.005218 |
|
||
| 1 2 2 2 | 10 12 1 1 | 125 227 | (+) 50523 | 0.004801 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.014168 |
|
||
| 4 2 3 2 | 4 5 2 1 | 216 220 | (-) 49053 | -0.006362 |
|
||
| 4 2 3 2 | 6 5 2 1 | 218 220 | (-) 49055 | 0.005983 |
|
||
| 4 2 3 2 | 7 10 2 1 | 219 225 | (+) 50171 | 0.004534 |
|
||
| 4 2 3 2 | 9 10 2 1 | 221 225 | (+) 50173 | 0.005118 |
|
||
| 4 2 3 2 | 6 13 1 1 | 207 228 | (-) 50828 | -0.006573 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (+) 50829 | 0.004601 |
|
||
| 4 2 3 2 | 7 13 1 1 | 208 228 | (-) 50829 | -0.006643 |
|
||
| 4 2 3 2 | 8 13 1 1 | 209 228 | (+) 50830 | -0.005186 |
|
||
| 4 2 3 2 | 9 13 1 1 | 210 228 | (-) 50831 | 0.006438 |
|
||
| 4 2 3 2 | 2 13 2 1 | 214 228 | (-) 50835 | 0.004787 |
|
||
| 2 3 1 3 | 6 9 5 2 | 98 293 | (-) 65214 | 0.007482 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (+) 65215 | -0.004730 |
|
||
| 2 3 1 3 | 7 9 5 2 | 99 293 | (-) 65215 | -0.010120 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (+) 65216 | 0.006705 |
|
||
| 2 3 1 3 | 8 9 5 2 | 100 293 | (-) 65216 | 0.015316 |
|
||
| 1 3 2 3 | 28 9 1 2 | 143 293 | (-) 65259 | -0.007165 |
|
||
| 1 3 2 3 | 25 10 2 2 | 183 294 | (-) 65522 | 0.005730 |
|
||
| 1 3 2 3 | 26 10 2 2 | 184 294 | (-) 65523 | -0.008155 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (+) 65323 | 0.009113 |
|
||
| 4 3 3 3 | 6 9 1 2 | 207 293 | (-) 65323 | 0.007557 |
|
||
| 4 3 3 3 | 8 9 1 2 | 209 293 | (-) 65325 | -0.004674 |
|
||
| 4 3 1 1 | 1 6 5 3 | 45 52 | (-) 76003 | 0.007305 |
|
||
| 2 3 3 1 | 12 5 2 3 | 136 51 | (-) 75947 | 0.006140 |
|
||
| 2 3 3 1 | 20 7 1 3 | 121 53 | (-) 76226 | -0.004786 |
|
||
| 4 4 1 2 | 6 5 3 1 | 28 120 | (-) 85982 | -0.007845 |
|
||
| 4 4 1 2 | 9 10 2 1 | 20 125 | (-) 86709 | 0.004936 |
|
||
| 4 4 1 2 | 1 2 3 2 | 23 128 | (-) 87153 | -0.005676 |
|
||
| 3 4 2 2 | 6 5 2 1 | 84 120 | (-) 86038 | 0.004645 |
|
||
| 3 4 2 2 | 8 5 2 1 | 86 120 | (-) 86040 | -0.009083 |
|
||
| 3 4 2 2 | 15 6 1 1 | 70 121 | (+) 86171 | -0.005904 |
|
||
| 3 4 2 2 | 13 8 2 1 | 91 123 | (-) 86486 | 0.004608 |
|
||
| 2 4 3 2 | 18 4 2 1 | 142 119 | (-) 85949 | -0.007464 |
|
||
| 2 1 3 3 | 14 17 2 2 | 138 197 | (-) 97411 | -0.005676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.004506
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292169 7.950332
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292169 7.950333
|
||
|
||
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 -460.199461005563649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2539 % / 1.1044 %
|
||
|
||
||T1||/||T2|| : 8.5220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.875035 |
|
||
| 1 2 | 2 2 | 160 | | 0.279653 |
|
||
| 1 2 | 3 2 | 161 | | -0.220660 |
|
||
| 1 2 | 4 2 | 162 | | -0.290861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.024326 |
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032200 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.024007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
|
||
Printed all double excitations greater than 0.023309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.476617
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3115481153 8.4776554656
|
||
2 0.4252467638 11.5715530743
|
||
3 0.4739610341 12.8971357997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.180082274815391
|
||
@@ 3 2 -460.066383626309289
|
||
@@ 3 3 -460.017669356017336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6806 %
|
||
|
||
Double Excitation Contribution : 5.3194 %
|
||
|
||
||T1||/||T2|| : 4.2189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.898615 |
|
||
| 1 3 | 2 2 | 182 | | 0.212889 |
|
||
| 1 3 | 4 2 | 184 | | -0.245777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067736 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056780 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046319 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049005 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.194608
|
||
|
||
Printed all double excitations greater than 0.046128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0182 %
|
||
|
||
Double Excitation Contribution : 4.9818 %
|
||
|
||
||T1||/||T2|| : 4.3673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.285153 |
|
||
| 1 3 | 2 2 | 182 | | -0.550335 |
|
||
| 1 3 | 3 2 | 183 | | 0.727819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.194955
|
||
|
||
Printed all double excitations greater than 0.044640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0733 %
|
||
|
||
Double Excitation Contribution : 4.9267 %
|
||
|
||
||T1||/||T2|| : 4.3929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.761942 |
|
||
| 1 3 | 3 2 | 183 | | 0.593952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.054148 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.065885 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.061445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044392
|
||
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= 0.473961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311550 8.477712
|
||
2 0.425248 11.571598
|
||
3 0.473962 12.897171
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.017668065970497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6806 %
|
||
|
||
Double Excitation Contribution : 5.3194 %
|
||
|
||
||T1||/||T2|| : 4.2189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.898619 |
|
||
| 1 3 | 2 2 | 182 | | 0.212882 |
|
||
| 1 3 | 4 2 | 184 | | -0.245776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067736 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056781 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046319 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.049005 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.194608
|
||
|
||
Printed all double excitations greater than 0.046128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0182 %
|
||
|
||
Double Excitation Contribution : 4.9818 %
|
||
|
||
||T1||/||T2|| : 4.3673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.285140 |
|
||
| 1 3 | 2 2 | 182 | | -0.550343 |
|
||
| 1 3 | 3 2 | 183 | | 0.727817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9583
|
||
|
||
Printed all single excitations greater than 0.194955
|
||
|
||
Printed all double excitations greater than 0.044640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0733 %
|
||
|
||
Double Excitation Contribution : 4.9267 %
|
||
|
||
||T1||/||T2|| : 4.3929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.761934 |
|
||
| 1 3 | 3 2 | 183 | | 0.593962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.054148 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.065885 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.061446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.195011
|
||
|
||
Printed all double excitations greater than 0.044392
|
||
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= 0.425248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311621 8.479652
|
||
2 0.425308 11.573228
|
||
|
||
Converged root to diff. -0.000060 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.066322089081439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7007 %
|
||
|
||
Double Excitation Contribution : 5.2993 %
|
||
|
||
||T1||/||T2|| : 4.2274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.898774 |
|
||
| 1 3 | 2 2 | 182 | | 0.212811 |
|
||
| 1 3 | 4 2 | 184 | | -0.245734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.067492 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056559 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.046176 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.048888 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.052064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.194629
|
||
|
||
Printed all double excitations greater than 0.046040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0361 %
|
||
|
||
Double Excitation Contribution : 4.9639 %
|
||
|
||
||T1||/||T2|| : 4.3756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.285104 |
|
||
| 1 3 | 2 2 | 182 | | -0.550436 |
|
||
| 1 3 | 3 2 | 183 | | 0.727879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.066492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.194973
|
||
|
||
Printed all double excitations greater than 0.044560
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311621
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311779 8.483942
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311779
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311779 8.483938
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.179851386261475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7428 %
|
||
|
||
Double Excitation Contribution : 5.2572 %
|
||
|
||
||T1||/||T2|| : 4.2452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.899073 |
|
||
| 1 3 | 2 2 | 182 | | 0.212709 |
|
||
| 1 3 | 4 2 | 184 | | -0.245691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.066995 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.056067 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | 55435 | -0.045871 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.048627 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.051529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.194672
|
||
|
||
Printed all double excitations greater than 0.045857
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.468545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2919738156 7.9450116749
|
||
2 0.4023650755 10.9489106617
|
||
3 0.4663998356 12.6913851214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.199656574549351
|
||
@@ 3 2 -460.089265314639704
|
||
@@ 3 3 -460.025230554545828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.1181 %
|
||
|
||
||T1||/||T2|| : 8.4664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.874793 |
|
||
| 1 3 | 2 2 | 182 | | 0.279796 |
|
||
| 1 3 | 3 2 | 183 | | -0.220889 |
|
||
| 1 3 | 4 2 | 184 | | -0.290982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032592 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024658 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2761 % / 0.9996 %
|
||
|
||
||T1||/||T2|| : 8.7969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.363701 |
|
||
| 1 3 | 2 2 | 182 | | -0.496115 |
|
||
| 1 3 | 3 2 | 183 | | 0.753945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007415 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007498 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004735 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010132 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006714 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015337 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007178 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005732 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008158 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005579 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006368 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008238 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005404 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011937 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005256 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004592 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006841 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007580 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004680 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004612 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005607 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005575 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019310 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006733 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008949 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012650 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007667 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006311 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014222 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006389 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005986 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014147 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004528 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011274 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007316 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004712 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004790 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017771 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007717 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012818 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006031 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005654 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007633 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008731 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005638 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004652 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007178 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004541 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005122 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004971 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007290 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004889 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006585 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004609 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006653 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005199 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006445 |
|
||
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004790 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006760 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011551 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013901 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009997 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005300 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006336 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019824 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008029 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008076 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011145 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005475 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007467 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006476 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010723 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004687 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013139 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012346 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005753 |
|
||
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005315 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020337 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009882 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005679 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018629 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008254 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008793 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005679 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005210 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009907 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007236 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008014 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007498 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004735 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010132 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006714 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015337 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006146 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005227 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004811 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005912 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005732 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008158 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007316 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006146 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004790 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005679 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015435 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006724 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007888 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004668 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009142 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009108 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005754 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005923 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004613 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007864 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009142 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007485 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006329 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005715 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006019 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007243 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005683 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004942 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198720
|
||
|
||
|
||
Printed all double excitations greater than 0.004518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 1.1297 %
|
||
|
||
||T1||/||T2|| : 8.2739
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.793233 |
|
||
| 1 3 | 3 2 | 183 | | 0.571896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034670 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
|
||
Printed all double excitations greater than 0.023998
|
||
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= 0.466400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291973 7.944979
|
||
2 0.402364 10.948870
|
||
3 0.466398 12.691337
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -460.025232336342242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2578 % / 1.1181 %
|
||
|
||
||T1||/||T2|| : 8.4664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.874799 |
|
||
| 1 3 | 2 2 | 182 | | 0.279787 |
|
||
| 1 3 | 3 2 | 183 | | -0.220879 |
|
||
| 1 3 | 4 2 | 184 | | -0.290981 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032593 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024658 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024383 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198619
|
||
|
||
|
||
Printed all double excitations greater than 0.023460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7243 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2761 % / 0.9996 %
|
||
|
||
||T1||/||T2|| : 8.7969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.363686 |
|
||
| 1 3 | 2 2 | 182 | | -0.496126 |
|
||
| 1 3 | 3 2 | 183 | | 0.753945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006123 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007415 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004691 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007498 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004735 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010132 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006714 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015337 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007178 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005732 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008158 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005579 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006368 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008238 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005404 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011937 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005256 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004592 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006841 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007579 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004680 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004611 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005607 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005575 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019310 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006733 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008949 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012650 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007667 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006311 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014223 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006389 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005987 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014147 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004528 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011274 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007316 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004712 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004790 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017770 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007717 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012818 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006031 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005654 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007633 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008731 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005638 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004652 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007178 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004541 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005122 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004971 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007290 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004889 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006585 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004609 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006653 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005199 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006445 |
|
||
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004790 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006760 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011551 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013901 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009996 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005300 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006336 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019824 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.008028 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008076 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011145 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005475 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007467 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006476 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010724 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004687 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013139 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012346 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005753 |
|
||
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005315 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020337 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009882 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005679 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018629 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008254 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008793 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005679 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005210 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009907 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007235 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.008014 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007498 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004735 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010132 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006714 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015337 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006146 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005227 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004811 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005913 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005732 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008158 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007316 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006146 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004790 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005679 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015434 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006725 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007888 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004668 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009142 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009107 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005754 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005923 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004613 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007864 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009142 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007485 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006329 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005715 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006019 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007243 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005683 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004942 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198720
|
||
|
||
|
||
Printed all double excitations greater than 0.004518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6913 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3100 % / 1.1297 %
|
||
|
||
||T1||/||T2|| : 8.2740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.793228 |
|
||
| 1 3 | 3 2 | 183 | | 0.571905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.034670 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198555
|
||
|
||
|
||
Printed all double excitations greater than 0.023998
|
||
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= 0.402364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292047 7.947011
|
||
2 0.402421 10.950430
|
||
|
||
Converged root to diff. -0.000057 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -460.089209478130101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2563 % / 1.1127 %
|
||
|
||
||T1||/||T2|| : 8.4881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.874898 |
|
||
| 1 3 | 2 2 | 182 | | 0.279729 |
|
||
| 1 3 | 3 2 | 183 | | -0.220797 |
|
||
| 1 3 | 4 2 | 184 | | -0.290921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032436 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024529 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198626
|
||
|
||
|
||
Printed all double excitations greater than 0.023401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7309 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2743 % / 0.9948 %
|
||
|
||
||T1||/||T2|| : 8.8202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.363630 |
|
||
| 1 3 | 2 2 | 182 | | -0.496189 |
|
||
| 1 3 | 3 2 | 183 | | 0.753974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 11 12 2 3 | 34 98 | (-) 21665 | 0.006111 |
|
||
| 3 1 1 1 | 23 1 3 4 | 69 130 | (-) 28836 | 0.007396 |
|
||
| 3 1 1 1 | 20 2 2 4 | 43 131 | (-) 29033 | 0.004686 |
|
||
| 3 1 1 1 | 10 3 1 5 | 10 175 | (-) 38812 | 0.007482 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (+) 38813 | -0.004730 |
|
||
| 3 1 1 1 | 11 3 1 5 | 11 175 | (-) 38813 | -0.010120 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (+) 38814 | 0.006705 |
|
||
| 3 1 1 1 | 12 3 1 5 | 12 175 | (-) 38814 | 0.015316 |
|
||
| 3 1 1 1 | 9 3 3 5 | 55 175 | (-) 38857 | -0.007165 |
|
||
| 3 1 1 1 | 3 4 5 5 | 95 176 | (-) 39120 | 0.005730 |
|
||
| 3 1 1 1 | 4 4 5 5 | 96 176 | (-) 39121 | -0.008155 |
|
||
| 4 1 2 1 | 4 10 2 3 | 130 96 | (-) 21315 | -0.004579 |
|
||
| 4 1 2 1 | 11 43 2 3 | 137 129 | (-) 28681 | 0.005567 |
|
||
| 1 1 3 1 | 29 42 2 3 | 209 128 | (+) 28530 | -0.006349 |
|
||
| 1 1 3 1 | 1 43 1 3 | 138 129 | (-) 28682 | -0.008229 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (+) 28683 | 0.005396 |
|
||
| 1 1 3 1 | 2 43 1 3 | 139 129 | (-) 28683 | 0.011920 |
|
||
| 1 1 3 1 | 2 43 2 3 | 182 129 | (-) 28726 | -0.005246 |
|
||
| 1 1 3 1 | 30 4 1 4 | 167 133 | (-) 29603 | 0.004591 |
|
||
| 1 1 3 1 | 31 4 1 4 | 168 133 | (-) 29604 | -0.006838 |
|
||
| 1 1 3 1 | 28 3 1 5 | 165 175 | (-) 38967 | 0.007557 |
|
||
| 1 1 3 1 | 30 3 1 5 | 167 175 | (-) 38969 | -0.004674 |
|
||
| 3 2 1 2 | 17 11 4 2 | 86 249 | (-) 55390 | -0.004600 |
|
||
| 3 2 1 2 | 18 11 4 2 | 87 249 | (-) 55391 | -0.005593 |
|
||
| 3 2 1 2 | 20 11 4 2 | 89 249 | (-) 55393 | 0.005566 |
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.019191 |
|
||
| 3 2 1 2 | 19 12 1 2 | 19 250 | (-) 55546 | 0.006699 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | (-) 55548 | -0.008937 |
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.012582 |
|
||
| 3 2 1 2 | 11 13 3 2 | 57 251 | (-) 55807 | -0.007631 |
|
||
| 3 2 1 2 | 13 13 3 2 | 59 251 | (-) 55809 | 0.006304 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.014168 |
|
||
| 3 2 1 2 | 11 13 5 2 | 103 251 | (-) 55853 | -0.006362 |
|
||
| 3 2 1 2 | 13 13 5 2 | 105 251 | (-) 55855 | 0.005983 |
|
||
| 3 2 1 2 | 8 14 2 2 | 31 252 | (-) 56004 | -0.014114 |
|
||
| 3 2 1 2 | 10 14 2 2 | 33 252 | (-) 56006 | -0.004513 |
|
||
| 3 2 1 2 | 11 14 2 2 | 34 252 | (-) 56007 | 0.011260 |
|
||
| 3 2 1 2 | 12 14 2 2 | 35 252 | (-) 56008 | -0.007305 |
|
||
| 3 2 1 2 | 16 14 2 2 | 39 252 | (-) 56012 | -0.004711 |
|
||
| 3 2 1 2 | 17 14 2 2 | 40 252 | (-) 56013 | -0.004786 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | 0.017671 |
|
||
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | -0.007680 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (+) 56048 | -0.012755 |
|
||
| 3 2 1 2 | 6 14 4 2 | 75 252 | (-) 56048 | 0.006009 |
|
||
| 3 2 1 2 | 7 14 4 2 | 76 252 | (-) 56049 | 0.005628 |
|
||
| 3 2 1 2 | 8 14 4 2 | 77 252 | (-) 56050 | 0.007612 |
|
||
| 3 2 1 2 | 10 14 4 2 | 79 252 | (-) 56052 | 0.008715 |
|
||
| 3 2 1 2 | 11 14 4 2 | 80 252 | (-) 56053 | 0.005631 |
|
||
| 3 2 1 2 | 16 14 4 2 | 85 252 | (-) 56058 | -0.004889 |
|
||
| 3 2 1 2 | 17 14 4 2 | 86 252 | (-) 56059 | -0.004775 |
|
||
| 3 2 1 2 | 23 15 5 2 | 115 253 | (-) 56311 | -0.004643 |
|
||
| 3 2 1 2 | 21 17 1 2 | 21 255 | (-) 56663 | -0.007165 |
|
||
| 3 2 1 2 | 14 18 3 2 | 60 256 | (+) 56925 | 0.004534 |
|
||
| 3 2 1 2 | 16 18 3 2 | 62 256 | (+) 56927 | 0.005118 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (+) 56968 | 0.004944 |
|
||
| 3 2 1 2 | 11 18 5 2 | 103 256 | (-) 56968 | -0.007275 |
|
||
| 3 2 1 2 | 14 18 5 2 | 106 256 | (-) 56971 | 0.004882 |
|
||
| 3 2 1 2 | 2 21 3 2 | 48 259 | (-) 57582 | -0.006573 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (+) 57583 | 0.004601 |
|
||
| 3 2 1 2 | 3 21 3 2 | 49 259 | (-) 57583 | -0.006643 |
|
||
| 3 2 1 2 | 4 21 3 2 | 50 259 | (+) 57584 | -0.005186 |
|
||
| 3 2 1 2 | 5 21 3 2 | 51 259 | (-) 57585 | 0.006438 |
|
||
| 3 2 1 2 | 9 21 3 2 | 55 259 | (-) 57589 | 0.004787 |
|
||
| 3 2 1 2 | 23 21 5 2 | 115 259 | (-) 57649 | 0.006748 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.011454 |
|
||
| 4 2 2 2 | 5 11 2 2 | 131 249 | (-) 55435 | 0.013826 |
|
||
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.009948 |
|
||
| 4 2 2 2 | 9 11 2 2 | 135 249 | (-) 55439 | 0.005291 |
|
||
| 4 2 2 2 | 5 17 2 2 | 131 255 | (-) 56773 | 0.006319 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.019687 |
|
||
| 1 2 3 2 | 16 11 2 2 | 196 249 | (-) 55500 | 0.007979 |
|
||
| 1 2 3 2 | 18 11 2 2 | 198 249 | (-) 55502 | -0.008063 |
|
||
| 1 2 3 2 | 33 12 1 2 | 170 250 | (-) 55697 | 0.011122 |
|
||
| 1 2 3 2 | 35 12 1 2 | 172 250 | (-) 55699 | 0.005460 |
|
||
| 1 2 3 2 | 36 12 1 2 | 173 250 | (-) 55700 | -0.007457 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.006440 |
|
||
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.010669 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | (-) 55741 | 0.004667 |
|
||
| 1 2 3 2 | 35 12 2 2 | 215 250 | (-) 55742 | -0.013086 |
|
||
| 1 2 3 2 | 36 12 2 2 | 216 250 | (-) 55743 | -0.012310 |
|
||
| 1 2 3 2 | 39 12 2 2 | 219 250 | (-) 55746 | -0.005746 |
|
||
| 1 2 3 2 | 40 12 2 2 | 220 250 | (-) 55747 | -0.005308 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | 0.020250 |
|
||
| 1 2 3 2 | 6 14 1 2 | 143 252 | (-) 56116 | -0.009870 |
|
||
| 1 2 3 2 | 8 14 1 2 | 145 252 | (-) 56118 | 0.005676 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | 0.018567 |
|
||
| 1 2 3 2 | 8 14 2 2 | 188 252 | (-) 56161 | 0.008237 |
|
||
| 1 2 3 2 | 9 14 2 2 | 189 252 | (-) 56162 | -0.008787 |
|
||
| 1 2 3 2 | 11 14 2 2 | 191 252 | (-) 56164 | -0.005676 |
|
||
| 1 2 3 2 | 12 14 2 2 | 192 252 | (-) 56165 | -0.005208 |
|
||
| 1 2 3 2 | 21 15 1 2 | 158 253 | (+) 56354 | 0.009865 |
|
||
| 1 2 3 2 | 22 15 1 2 | 159 253 | (+) 56355 | -0.007211 |
|
||
| 1 2 3 2 | 23 15 1 2 | 160 253 | (+) 56356 | 0.007993 |
|
||
| 1 2 3 2 | 19 16 2 2 | 199 254 | (-) 56618 | 0.007482 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (+) 56619 | -0.004730 |
|
||
| 1 2 3 2 | 20 16 2 2 | 200 254 | (-) 56619 | -0.010120 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (+) 56620 | 0.006705 |
|
||
| 1 2 3 2 | 21 16 2 2 | 201 254 | (-) 56620 | 0.015316 |
|
||
| 1 2 3 2 | 23 16 2 2 | 203 254 | (-) 56622 | -0.006140 |
|
||
| 1 2 3 2 | 7 19 2 2 | 187 257 | (+) 57275 | 0.005218 |
|
||
| 1 2 3 2 | 9 19 2 2 | 189 257 | (+) 57277 | 0.004801 |
|
||
| 1 2 3 2 | 24 21 1 2 | 161 259 | (-) 57695 | 0.005902 |
|
||
| 1 2 3 2 | 37 23 1 2 | 174 261 | (-) 58154 | -0.005730 |
|
||
| 1 2 3 2 | 38 23 1 2 | 175 261 | (-) 58155 | 0.008155 |
|
||
| 4 2 1 1 | 1 6 3 3 | 23 52 | (-) 75981 | 0.007305 |
|
||
| 3 2 2 1 | 20 6 1 3 | 75 52 | (-) 76033 | 0.006140 |
|
||
| 3 2 2 1 | 21 7 2 3 | 99 53 | (-) 76204 | -0.004786 |
|
||
| 4 1 1 2 | 1 13 1 1 | 1 128 | (-) 87131 | -0.005676 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.015306 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.006684 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (+) 96274 | 0.007849 |
|
||
| 4 1 1 2 | 8 32 3 2 | 30 190 | (-) 96274 | 0.004645 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (+) 96276 | -0.009113 |
|
||
| 4 1 1 2 | 10 32 3 2 | 32 190 | (-) 96276 | 0.009083 |
|
||
| 4 1 1 2 | 11 32 3 2 | 33 190 | (+) 96277 | 0.005734 |
|
||
| 4 1 1 2 | 5 33 4 2 | 38 191 | (+) 96429 | -0.005904 |
|
||
| 4 1 1 2 | 4 35 4 2 | 37 193 | (-) 96722 | -0.004608 |
|
||
| 3 1 2 2 | 4 32 2 2 | 82 190 | (-) 96326 | -0.007845 |
|
||
| 2 1 3 2 | 13 5 1 1 | 114 120 | (+) 86068 | -0.009113 |
|
||
| 2 1 3 2 | 9 31 1 2 | 110 189 | (-) 96207 | -0.007464 |
|
||
| 2 1 3 2 | 3 33 1 2 | 104 191 | (+) 96495 | 0.006289 |
|
||
| 2 1 3 2 | 4 33 1 2 | 105 191 | (+) 96496 | -0.005684 |
|
||
| 2 1 3 2 | 10 33 1 2 | 111 191 | (+) 96502 | 0.006005 |
|
||
| 2 1 3 2 | 8 36 1 2 | 109 194 | (+) 96941 | -0.007228 |
|
||
| 2 1 3 2 | 10 36 1 2 | 111 194 | (+) 96943 | -0.005676 |
|
||
| 2 1 3 2 | 12 36 1 2 | 113 194 | (-) 96945 | -0.004936 |
|
||
| 2 1 3 2 | 15 39 1 2 | 116 197 | (-) 97389 | -0.005676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.198727
|
||
|
||
|
||
Printed all double excitations greater than 0.004506
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292047
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292169 7.950332
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.292169
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.292169 7.950333
|
||
|
||
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 -460.199461005563705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6418 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2539 % / 1.1044 %
|
||
|
||
||T1||/||T2|| : 8.5220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.875035 |
|
||
| 1 3 | 2 2 | 182 | | 0.279653 |
|
||
| 1 3 | 3 2 | 183 | | -0.220660 |
|
||
| 1 3 | 4 2 | 184 | | -0.290861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032200 |
|
||
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.024326 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.024007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198637
|
||
|
||
|
||
Printed all double excitations greater than 0.023309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.549506
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5095280757 13.8649642332
|
||
2 0.5127517338 13.9526844317
|
||
3 0.5482883741 14.9196856049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.982102314440795
|
||
@@ 4 2 -459.978878656364145
|
||
@@ 4 3 -459.943342016045676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1491 %
|
||
|
||
Double Excitation Contribution : 4.8509 %
|
||
|
||
||T1||/||T2|| : 4.4288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682001 |
|
||
| 3 2 | 1 2 | 79 | | 0.682001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063582 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055526 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055526 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195089
|
||
|
||
Printed all double excitations greater than 0.044050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3328 %
|
||
|
||
Double Excitation Contribution : 4.6672 %
|
||
|
||
||T1||/||T2|| : 4.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.679482 |
|
||
| 3 2 | 1 2 | 79 | | -0.679482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052729 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052729 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052729 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195277
|
||
|
||
Printed all double excitations greater than 0.043208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5134 %
|
||
|
||
Double Excitation Contribution : 4.4866 %
|
||
|
||
||T1||/||T2|| : 4.6140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.676747 |
|
||
| 3 2 | 2 2 | 80 | | -0.676747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010278 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011126 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010278 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011126 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011892 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014764 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010000 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.012135 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035417 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012435 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016938 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035417 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016938 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010141 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014381 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020093 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014381 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020093 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035417 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014381 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016938 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020093 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011892 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014764 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010141 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010000 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.012135 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035417 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014381 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012435 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016938 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020093 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015110 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.012217 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011595 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016529 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015110 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015110 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.012217 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.012217 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011595 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011595 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015110 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.012217 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011595 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016529 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016529 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016529 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012670 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.013805 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014689 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.015703 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010677 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009338 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.010106 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012670 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016012 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.009635 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012955 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015488 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016981 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010044 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017893 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012570 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022668 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012642 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010677 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.009796 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.038401 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010799 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013389 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016515 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017893 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012356 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009411 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008641 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022668 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012642 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010677 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012670 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.009796 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009246 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015968 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014206 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016268 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022668 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012642 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021605 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010799 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012237 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017893 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008502 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017893 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.009796 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009246 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.009796 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.013805 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014689 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.015703 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010677 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009338 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.010106 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012670 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013389 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016515 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017893 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012356 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016012 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.009635 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012955 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015488 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008502 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017893 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017893 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012570 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021605 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010799 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009411 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008641 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015968 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014206 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016268 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022668 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012642 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012237 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017893 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.038401 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010799 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016982 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195462
|
||
|
||
Printed all double excitations greater than 0.008473
|
||
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= 0.548288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509529 13.864989
|
||
2 0.512752 13.952703
|
||
3 0.548289 14.919710
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.943341136927415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1491 %
|
||
|
||
Double Excitation Contribution : 4.8509 %
|
||
|
||
||T1||/||T2|| : 4.4288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682001 |
|
||
| 3 2 | 1 2 | 79 | | 0.682001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063582 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055526 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055526 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195089
|
||
|
||
Printed all double excitations greater than 0.044050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3328 %
|
||
|
||
Double Excitation Contribution : 4.6672 %
|
||
|
||
||T1||/||T2|| : 4.5195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.679482 |
|
||
| 3 2 | 1 2 | 79 | | -0.679482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052729 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052729 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052729 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195277
|
||
|
||
Printed all double excitations greater than 0.043208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5134 %
|
||
|
||
Double Excitation Contribution : 4.4866 %
|
||
|
||
||T1||/||T2|| : 4.6140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.676747 |
|
||
| 3 2 | 2 2 | 80 | | -0.676747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010278 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.011126 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010278 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.011126 |
|
||
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.011892 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.014764 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010000 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.012135 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035417 |
|
||
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.012435 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.016938 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035417 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016938 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010141 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.014381 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | -0.020093 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.014381 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.020093 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035417 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.014381 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016938 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.020093 |
|
||
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.011892 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.014764 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010141 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010000 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.012135 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035417 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.014381 |
|
||
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.012435 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.016938 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | -0.020093 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015110 |
|
||
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | 0.012217 |
|
||
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.011595 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.016529 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015110 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015110 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | 0.012217 |
|
||
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | -0.012217 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.011595 |
|
||
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.011595 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015110 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | 0.012217 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.011595 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | 41198 | -0.016529 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | 41864 | -0.016529 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.016529 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.012670 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.013805 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014690 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.015703 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.010677 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.009338 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.010106 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | -0.012670 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | -0.016012 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.009635 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.012955 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.015488 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.016982 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.010044 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.017893 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012570 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022668 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012642 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010677 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.009796 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.038401 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010799 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013389 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016515 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.017893 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012356 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.009411 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008641 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022668 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012642 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010677 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.012670 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.009796 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | 0.009246 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.015968 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | -0.014206 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.016268 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022668 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.012642 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.021605 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010799 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012237 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.017893 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.008502 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.017893 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.009796 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | -0.009246 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.009796 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.013805 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014689 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.015703 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.010677 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.009338 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.010106 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | -0.012670 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013389 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016515 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.017893 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012356 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | 0.016012 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.009635 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.012955 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.015488 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.008502 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.017893 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.017893 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012570 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.021605 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010799 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.009411 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008641 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.015968 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | 0.014206 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.016268 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022668 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.012642 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012237 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.017893 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.038401 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010799 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.016982 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.010044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.195462
|
||
|
||
Printed all double excitations greater than 0.008473
|
||
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= 0.512752
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509573 13.866189
|
||
2 0.512790 13.953715
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.978840767507279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1619 %
|
||
|
||
Double Excitation Contribution : 4.8381 %
|
||
|
||
||T1||/||T2|| : 4.4350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682048 |
|
||
| 3 2 | 1 2 | 79 | | 0.682048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063477 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055399 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055399 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195102
|
||
|
||
Printed all double excitations greater than 0.043991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3450 %
|
||
|
||
Double Excitation Contribution : 4.6550 %
|
||
|
||
||T1||/||T2|| : 4.5257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.679527 |
|
||
| 3 2 | 1 2 | 79 | | -0.679527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.052609 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052609 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.052609 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.052609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.195290
|
||
|
||
Printed all double excitations greater than 0.043151
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509575 13.866252
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.982054980473890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1619 %
|
||
|
||
Double Excitation Contribution : 4.8381 %
|
||
|
||
||T1||/||T2|| : 4.4350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682048 |
|
||
| 3 2 | 1 2 | 79 | | 0.682048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063477 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.055399 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.055399 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.195102
|
||
|
||
Printed all double excitations greater than 0.043991
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.526838
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4979271243 13.5492862874
|
||
2 0.5137293673 13.9792871945
|
||
3 0.5263210035 14.3219230429
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.993703265843692
|
||
@@ 4 2 -459.977901022790718
|
||
@@ 4 3 -459.965309386666718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9870 %
|
||
|
||
||T1||/||T2|| : 8.9782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684674 |
|
||
| 3 2 | 1 2 | 79 | | 0.684674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2570 % / 1.1994 %
|
||
|
||
||T1||/||T2|| : 8.2257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691494 |
|
||
| 3 2 | 1 2 | 79 | | -0.691494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198538
|
||
|
||
|
||
Printed all double excitations greater than 0.024136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1876 % / 0.8800 %
|
||
|
||
||T1||/||T2|| : 9.6267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.678670 |
|
||
| 3 2 | 2 2 | 80 | | 0.678670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005542 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005612 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005542 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005612 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004962 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004323 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009236 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005998 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005466 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017729 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008584 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004771 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.006343 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006764 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009521 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005466 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017729 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006764 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008584 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009521 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004962 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004323 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009236 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004771 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.006343 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005998 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005543 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005047 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008938 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006652 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006678 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008938 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006071 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006652 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006678 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008658 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004141 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005047 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006640 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008658 |
|
||
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004200 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004338 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004141 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005543 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007558 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006409 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004134 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007466 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007191 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007440 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007539 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005524 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004617 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005157 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004828 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006370 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007846 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004757 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004548 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006210 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007549 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005932 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005008 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004272 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005592 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018460 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004139 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004671 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007453 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006072 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004319 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004485 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004995 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004467 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005052 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006708 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008066 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007230 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008119 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006762 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011763 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006316 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010919 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004781 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004487 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006166 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009110 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004240 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005052 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005592 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007558 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006409 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004134 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007466 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007191 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007440 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007539 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005524 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004617 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005157 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004828 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006370 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004671 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007453 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006072 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004319 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007846 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004757 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004548 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006210 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007549 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004240 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004272 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006708 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010919 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004781 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004485 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004995 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004467 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008066 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007230 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008119 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006762 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011763 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006316 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006166 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009110 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018460 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004139 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004487 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005932 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.004133
|
||
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= 0.526321
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.497927 13.549280
|
||
2 0.513729 13.979280
|
||
3 0.526321 14.321922
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.965309433365917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9870 %
|
||
|
||
||T1||/||T2|| : 8.9782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684674 |
|
||
| 3 2 | 1 2 | 79 | | 0.684674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2570 % / 1.1994 %
|
||
|
||
||T1||/||T2|| : 8.2257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691494 |
|
||
| 3 2 | 1 2 | 79 | | -0.691494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198538
|
||
|
||
|
||
Printed all double excitations greater than 0.024136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9325 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1876 % / 0.8800 %
|
||
|
||
||T1||/||T2|| : 9.6267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.678671 |
|
||
| 3 2 | 2 2 | 80 | | 0.678671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005542 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005612 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005542 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005612 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004962 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004323 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009236 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005998 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005466 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017729 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008584 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | (-) 20902 | -0.004771 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.006343 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.006764 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.009521 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005466 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017729 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.006764 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008584 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.009521 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004962 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004323 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009236 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | (-) 41126 | -0.004771 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.006343 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005998 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005543 |
|
||
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.005047 |
|
||
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008938 |
|
||
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006652 |
|
||
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.006678 |
|
||
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008938 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.006071 |
|
||
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006652 |
|
||
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.006678 |
|
||
| 1 1 3 2 | 29 27 1 2 | 166 185 | (-) 41198 | 0.008658 |
|
||
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | 0.004141 |
|
||
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.005047 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (+) 41864 | -0.006640 |
|
||
| 1 1 3 2 | 26 30 1 2 | 163 188 | (-) 41864 | 0.008658 |
|
||
| 1 1 3 2 | 23 33 1 2 | 160 191 | (+) 42530 | -0.004200 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004338 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004141 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005543 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.007558 |
|
||
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.006409 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.004134 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.007466 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007191 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007440 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.007539 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005524 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004617 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.005157 |
|
||
| 4 1 1 1 | 9 38 3 4 | 31 167 | (+) 74162 | -0.004828 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.006370 |
|
||
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007846 |
|
||
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.004757 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.004548 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.006210 |
|
||
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.007549 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.005932 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005008 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004272 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.005592 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.018460 |
|
||
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.004139 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004671 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007453 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006072 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.004319 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.004485 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004995 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004467 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005052 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.006708 |
|
||
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008066 |
|
||
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | -0.007230 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008119 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006762 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011763 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.006316 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.010919 |
|
||
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004781 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004487 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006166 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009110 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.004240 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005052 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.005592 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.007558 |
|
||
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.006409 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.004134 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.007466 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007191 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007440 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.007539 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.005524 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004617 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.005157 |
|
||
| 4 3 1 3 | 8 2 4 1 | 41 263 | (+) 88284 | -0.004828 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.006370 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004671 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007453 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006072 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.004319 |
|
||
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007846 |
|
||
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.004757 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.004548 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.006210 |
|
||
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.007549 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.004240 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004272 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.006708 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.010919 |
|
||
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004781 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.004485 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004995 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004467 |
|
||
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008066 |
|
||
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | -0.007230 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008119 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006762 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011763 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.006316 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006166 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009110 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.018460 |
|
||
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.004139 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004487 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.005932 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.198930
|
||
|
||
|
||
Printed all double excitations greater than 0.004133
|
||
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= 0.513729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.497921 13.549129
|
||
2 0.513723 13.979106
|
||
|
||
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.977907670595471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.9870 %
|
||
|
||
||T1||/||T2|| : 8.9782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684674 |
|
||
| 3 2 | 1 2 | 79 | | 0.684674 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025216 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5436 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2570 % / 1.1994 %
|
||
|
||
||T1||/||T2|| : 8.2257
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691494 |
|
||
| 3 2 | 1 2 | 79 | | -0.691494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030945 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198538
|
||
|
||
|
||
Printed all double excitations greater than 0.024136
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.497921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.497954 13.550028
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.993676005026316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2378 % / 0.9852 %
|
||
|
||
||T1||/||T2|| : 8.9871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684684 |
|
||
| 3 2 | 1 2 | 79 | | 0.684684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025175 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022118
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.1098112090
|
||
Total MP2 energy: -460.4653827994
|
||
Total CC2 energy: -460.4666007742
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4801362 | 13.06517 | 105377.722 | 96.78 |
|
||
| ^1A1 | 2 | 0.5148191 | 14.00894 | 112989.724 | 97.47 |
|
||
| ^1A1 | 3 | 0.5587882 | 15.20540 | 122639.842 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4117763 | 11.20500 | 90374.445 | 99.27 |
|
||
| ^3A1 | 2 | 0.4815756 | 13.10434 | 105693.630 | 99.34 |
|
||
| ^3A1 | 3 | 0.5018660 | 13.65647 | 110146.850 | 99.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3166913 | 8.61761 | 69505.715 | 96.71 |
|
||
| ^1B1 | 2 | 0.4304236 | 11.71242 | 94467.070 | 96.84 |
|
||
| ^1B1 | 3 | 0.4785986 | 13.02333 | 105040.256 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2957404 | 8.04751 | 64907.519 | 99.09 |
|
||
| ^3B1 | 2 | 0.4059111 | 11.04540 | 89087.190 | 99.13 |
|
||
| ^3B1 | 3 | 0.4701904 | 12.79453 | 103194.870 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3166913 | 8.61761 | 69505.715 | 96.71 |
|
||
| ^1B2 | 2 | 0.4304236 | 11.71242 | 94467.070 | 96.84 |
|
||
| ^1B2 | 3 | 0.4785986 | 13.02333 | 105040.256 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2957404 | 8.04751 | 64907.519 | 99.09 |
|
||
| ^3B2 | 2 | 0.4059111 | 11.04540 | 89087.190 | 99.13 |
|
||
| ^3B2 | 3 | 0.4701904 | 12.79453 | 103194.870 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5148190 | 14.00894 | 112989.717 | 96.96 |
|
||
| ^1A2 | 2 | 0.5180989 | 14.09819 | 113709.555 | 97.12 |
|
||
| ^1A2 | 3 | 0.5552692 | 15.10964 | 121867.511 | 97.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5018656 | 13.65646 | 110146.771 | 99.18 |
|
||
| ^3A2 | 2 | 0.5192746 | 14.13018 | 113967.596 | 99.06 |
|
||
| ^3A2 | 3 | 0.5309108 | 14.44682 | 116521.451 | 99.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.9864645390
|
||
2 ^1A1 -459.9517817064
|
||
3 ^1A1 -459.9078125330
|
||
1 ^3A1 -460.0548244992
|
||
2 ^3A1 -459.9850251558
|
||
3 ^3A1 -459.9647347924
|
||
1 ^1B1 -460.1499094296
|
||
2 ^1B1 -460.0361771298
|
||
3 ^1B1 -459.9880021497
|
||
1 ^3B1 -460.1708603538
|
||
2 ^3B1 -460.0606896647
|
||
3 ^3B1 -459.9964103440
|
||
1 ^1B2 -460.1499094296
|
||
2 ^1B2 -460.0361771298
|
||
3 ^1B2 -459.9880021497
|
||
1 ^3B2 -460.1708603538
|
||
2 ^3B2 -460.0606896647
|
||
3 ^3B2 -459.9964103440
|
||
1 ^1A2 -459.9517817405
|
||
2 ^1A2 -459.9485019137
|
||
3 ^1A2 -459.9113315316
|
||
1 ^3A2 -459.9647351557
|
||
2 ^3A2 -459.9473261959
|
||
3 ^3A2 -459.9356899756
|
||
|
||
|
||
Total SCF energy: -460.1098112090
|
||
Total RSTAR energy: -460.4666007742
|
||
Total CCSD energy: -460.4803749946
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4769822 | 12.97935 | 104685.488 | 95.62 |
|
||
| ^1A1 | 2 | 0.5117394 | 13.92514 | 112313.811 | 96.61 |
|
||
| ^1A1 | 3 | 0.5539827 | 15.07464 | 121585.156 | 96.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4082444 | 11.10890 | 89599.298 | 99.04 |
|
||
| ^3A1 | 2 | 0.4799084 | 13.05897 | 105327.708 | 99.20 |
|
||
| ^3A1 | 3 | 0.4995723 | 13.59405 | 109643.444 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3145128 | 8.55833 | 69027.578 | 95.66 |
|
||
| ^1B1 | 2 | 0.4275193 | 11.63339 | 93829.641 | 95.87 |
|
||
| ^1B1 | 3 | 0.4766170 | 12.96941 | 104605.346 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2938649 | 7.99647 | 64495.893 | 98.88 |
|
||
| ^3B1 | 2 | 0.4037753 | 10.98729 | 88618.439 | 98.96 |
|
||
| ^3B1 | 3 | 0.4685454 | 12.74977 | 102833.835 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3145128 | 8.55833 | 69027.578 | 95.66 |
|
||
| ^1B2 | 2 | 0.4275193 | 11.63339 | 93829.641 | 95.87 |
|
||
| ^1B2 | 3 | 0.4766170 | 12.96941 | 104605.346 | 95.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2938649 | 7.99647 | 64495.893 | 98.88 |
|
||
| ^3B2 | 2 | 0.4037753 | 10.98729 | 88618.439 | 98.96 |
|
||
| ^3B2 | 3 | 0.4685454 | 12.74977 | 102833.835 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5117392 | 13.92513 | 112313.771 | 95.99 |
|
||
| ^1A2 | 2 | 0.5149250 | 14.01182 | 113012.975 | 96.19 |
|
||
| ^1A2 | 3 | 0.5495056 | 14.95281 | 120602.543 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4995714 | 13.59403 | 109643.240 | 99.00 |
|
||
| ^3A2 | 2 | 0.5155368 | 14.02847 | 113147.245 | 98.81 |
|
||
| ^3A2 | 3 | 0.5268379 | 14.33599 | 115627.561 | 99.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0033928115
|
||
2 ^1A1 -459.9686356130
|
||
3 ^1A1 -459.9263922576
|
||
1 ^3A1 -460.0721305500
|
||
2 ^3A1 -460.0004666402
|
||
3 ^3A1 -459.9808026987
|
||
1 ^1B1 -460.1658622062
|
||
2 ^1B1 -460.0528556900
|
||
3 ^1B1 -460.0037579626
|
||
1 ^3B1 -460.1865100799
|
||
2 ^3B1 -460.0765996739
|
||
3 ^3B1 -460.0118295616
|
||
1 ^1B2 -460.1658622062
|
||
2 ^1B2 -460.0528556900
|
||
3 ^1B2 -460.0037579626
|
||
1 ^3B2 -460.1865100799
|
||
2 ^3B2 -460.0765996739
|
||
3 ^3B2 -460.0118295616
|
||
1 ^1A2 -459.9686357946
|
||
2 ^1A2 -459.9654499866
|
||
3 ^1A2 -459.9308693700
|
||
1 ^3A2 -459.9808036315
|
||
2 ^3A2 -459.9648382100
|
||
3 ^3A2 -459.9535370579
|
||
|
||
|
||
Total SCF energy: -460.1098112090
|
||
Total RSTAR energy: -460.4803749946
|
||
Total CC3 energy: -460.4916303901
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4745148 | 12.91221 | 104143.970 | 94.61 |
|
||
| ^1A1 | 2 | 0.5095774 | 13.86631 | 111839.311 | 95.94 |
|
||
| ^1A1 | 3 | 0.5527931 | 15.04227 | 121324.059 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4076394 | 11.09243 | 89466.503 | 98.84 |
|
||
| ^3A1 | 2 | 0.4790355 | 13.03522 | 105136.130 | 99.04 |
|
||
| ^3A1 | 3 | 0.4979514 | 13.54995 | 109287.705 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3117790 | 8.48394 | 68427.581 | 94.74 |
|
||
| ^1B1 | 2 | 0.4253083 | 11.57323 | 93344.382 | 95.04 |
|
||
| ^1B1 | 3 | 0.4739623 | 12.89717 | 104022.705 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2921694 | 7.95033 | 64123.767 | 98.64 |
|
||
| ^3B1 | 2 | 0.4024209 | 10.95043 | 88321.180 | 98.73 |
|
||
| ^3B1 | 3 | 0.4663981 | 12.69134 | 102362.540 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3117790 | 8.48394 | 68427.581 | 94.74 |
|
||
| ^1B2 | 2 | 0.4253083 | 11.57323 | 93344.382 | 95.04 |
|
||
| ^1B2 | 3 | 0.4739623 | 12.89717 | 104022.705 | 95.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2921694 | 7.95033 | 64123.767 | 98.64 |
|
||
| ^3B2 | 2 | 0.4024209 | 10.95043 | 88321.180 | 98.73 |
|
||
| ^3B2 | 3 | 0.4663981 | 12.69134 | 102362.540 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5095754 | 13.86625 | 111838.874 | 95.16 |
|
||
| ^1A2 | 2 | 0.5127896 | 13.95372 | 112544.312 | 95.35 |
|
||
| ^1A2 | 3 | 0.5482893 | 14.91971 | 120335.581 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4979544 | 13.55003 | 109288.354 | 98.78 |
|
||
| ^3A2 | 2 | 0.5137227 | 13.97911 | 112749.103 | 98.54 |
|
||
| ^3A2 | 3 | 0.5263210 | 14.32192 | 115514.097 | 98.93 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -460.0171155438
|
||
2 ^1A1 -459.9820529879
|
||
3 ^1A1 -459.9388372966
|
||
1 ^3A1 -460.0839910030
|
||
2 ^3A1 -460.0125949291
|
||
3 ^3A1 -459.9936789635
|
||
1 ^1B1 -460.1798513863
|
||
2 ^1B1 -460.0663220891
|
||
3 ^1B1 -460.0176680660
|
||
1 ^3B1 -460.1994610056
|
||
2 ^3B1 -460.0892094781
|
||
3 ^3B1 -460.0252323363
|
||
1 ^1B2 -460.1798513863
|
||
2 ^1B2 -460.0663220891
|
||
3 ^1B2 -460.0176680660
|
||
1 ^3B2 -460.1994610056
|
||
2 ^3B2 -460.0892094781
|
||
3 ^3B2 -460.0252323363
|
||
1 ^1A2 -459.9820549805
|
||
2 ^1A2 -459.9788407675
|
||
3 ^1A2 -459.9433411369
|
||
1 ^3A2 -459.9936760050
|
||
2 ^3A2 -459.9779076706
|
||
3 ^3A2 -459.9653094334
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 41866.105 10928.402
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:16:45 2020
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 37 minutes 50 seconds
|
||
Total wall time used in DALTON: 3 hours 2 minutes 9 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:16:45 2020
|
||
Host name : nazare070.cluster
|