12483 lines
674 KiB
Plaintext
12483 lines
674 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
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)
|
||
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)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
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)
|
||
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)
|
||
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 Oct 9 17:12:55 2019
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Host name : nazare062.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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||
|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
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
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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||
*CCEXCI
|
||
.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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BASIS
|
||
cc-pVTZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 2.400
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||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
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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||
|
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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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 = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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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 = 9 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ 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)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
9 : 0.00000000 0.00000000 0.64727254 Isotope 1
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||
3 : 0.00000000 0.00000000 -1.75272746 Isotope 1
|
||
|
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The following elements were found: X Y
|
||
|
||
|
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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
|
||
|
||
@ * 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
|
||
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
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||
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
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
F 18.998403
|
||
|
||
Total mass: 26.014408 amu
|
||
Natural abundance: 92.500 %
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 12.0000 95 70
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7527274578
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6472725422
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li F
|
||
------ ------
|
||
Li : 0.000000
|
||
F : 1.270025 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
between atoms 2 and 1, "F " and "Li ".
|
||
|
||
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F Li 1.270025
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 8.264523 0.000000 1.000000 0.000000
|
||
IC 8.264523 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 61150.42 MHz ( 2.039758 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 11.250000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 32 16 16 6
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 F s 36
|
||
18 F s 37
|
||
19 F s 38
|
||
20 F s 39
|
||
21 F pz 42
|
||
22 F pz 45
|
||
23 F pz 48
|
||
24 F dxx 49
|
||
25 F dyy 52
|
||
26 F dzz 54
|
||
27 F dxx 55
|
||
28 F dyy 58
|
||
29 F dzz 60
|
||
30 F fxxz 63
|
||
31 F fyyz 68
|
||
32 F fzzz 70
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
33 Li px 5
|
||
34 Li px 8
|
||
35 Li px 11
|
||
36 Li dxz 16
|
||
37 Li dxz 22
|
||
38 Li fxxx 26
|
||
39 Li fxyy 29
|
||
40 Li fxzz 31
|
||
41 F px 40
|
||
42 F px 43
|
||
43 F px 46
|
||
44 F dxz 51
|
||
45 F dxz 57
|
||
46 F fxxx 61
|
||
47 F fxyy 64
|
||
48 F fxzz 66
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
49 Li py 6
|
||
50 Li py 9
|
||
51 Li py 12
|
||
52 Li dyz 18
|
||
53 Li dyz 24
|
||
54 Li fxxy 27
|
||
55 Li fyyy 32
|
||
56 Li fyzz 34
|
||
57 F py 41
|
||
58 F py 44
|
||
59 F py 47
|
||
60 F dyz 53
|
||
61 F dyz 59
|
||
62 F fxxy 62
|
||
63 F fyyy 67
|
||
64 F fyzz 69
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
65 Li dxy 15
|
||
66 Li dxy 21
|
||
67 Li fxyz 30
|
||
68 F dxy 50
|
||
69 F dxy 56
|
||
70 F fxyz 65
|
||
|
||
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 0.56727051 1.44185772 4.80951964
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
|
||
HERMIT - Megabytes written: 8.677
|
||
|
||
Time used in TWOINT is 1.00 seconds
|
||
Total CPU time used in HERMIT: 1.04 seconds
|
||
Total wall time used in HERMIT: 0.16 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: 6 2 2 0
|
||
|
||
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
|
||
-26.383250 -2.556556 -1.569829 -0.693797 -0.180469
|
||
-0.105298
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.739041 -0.120959
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.739041 -0.120959
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:12:55 2019
|
||
Host name : nazare062.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 12
|
||
@ 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 70 | 32 16 16 6
|
||
@ Number of basis functions 70 | 32 16 16 6
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 6 | 4 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 12 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 0.34 seconds
|
||
WALL time used in FORMSUP is 0.04 seconds
|
||
@ 1 -106.816282431 1.78D+00 -1.07D+02 4 1 1 0
|
||
Virial theorem: -V/T = 1.971435
|
||
@ MULPOP Li 0.82; F -0.82;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -106.914918056 7.97D-01 -9.86D-02 4 1 1 0
|
||
Virial theorem: -V/T = 2.008006
|
||
@ MULPOP Li 0.36; F -0.36;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -106.936062243 1.13D-01 -2.11D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.994902
|
||
@ MULPOP Li 0.40; F -0.40;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -106.937530900 2.44D-02 -1.47D-03 4 1 1 0
|
||
Virial theorem: -V/T = 1.995842
|
||
@ MULPOP Li 0.38; F -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -106.937662991 5.89D-03 -1.32D-04 4 1 1 0
|
||
Virial theorem: -V/T = 1.995823
|
||
@ MULPOP Li 0.38; F -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -106.937671906 1.23D-03 -8.91D-06 4 1 1 0
|
||
Virial theorem: -V/T = 1.995843
|
||
@ MULPOP Li 0.38; F -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -106.937672241 1.87D-04 -3.36D-07 4 1 1 0
|
||
Virial theorem: -V/T = 1.995846
|
||
@ MULPOP Li 0.38; F -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -106.937672246 2.18D-05 -4.69D-09 4 1 1 0
|
||
Virial theorem: -V/T = 1.995846
|
||
@ MULPOP Li 0.38; F -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -106.937672246 4.18D-06 -6.47D-11 4 1 1 0
|
||
Virial theorem: -V/T = 1.995846
|
||
@ MULPOP Li 0.38; F -0.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -106.937672246 4.56D-07 -1.36D-12 4 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -106.937672245927 4.56D-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 : 12
|
||
Orbital occupations : 4 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.12629255 -2.40088691 -1.41017178 -0.53016029 0.00480340
|
||
0.06128148 0.11187142 0.19119501 0.23535680 0.30776590
|
||
0.38750290 0.56931575 0.74029049 0.75390159 0.77241957
|
||
0.98164892 1.15668574 1.30790007 1.56720931 2.17439567
|
||
2.55948353 3.32249059 3.95902708 4.62540678
|
||
|
||
2 B1 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783
|
||
0.73171867 0.76944957 0.94501660 0.98427058 1.31602747
|
||
2.79510682 4.38161069 7.51685521 7.52355867 9.19057034
|
||
9.46978118
|
||
|
||
3 B2 -0.51268600 0.04074636 0.14430115 0.27774085 0.40616783
|
||
0.73171867 0.76944957 0.94501660 0.98427058 1.31602747
|
||
2.79510682 4.38161069 7.51685521 7.52355867 9.19057034
|
||
9.46978118
|
||
|
||
4 A2 0.23535680 0.74029049 0.77241957 2.55948353 7.51527720
|
||
9.11369790
|
||
|
||
E(LUMO) : 0.00480340 au (symmetry 1)
|
||
- E(HOMO) : -0.51268600 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.51748940 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.588 0.077
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -106.937672245927
|
||
@ Nuclear repulsion: 11.250000000000
|
||
@ Electronic energy: -118.187672245927
|
||
|
||
@ Final gradient norm: 0.000000456408
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:12:55 2019
|
||
Host name : nazare062.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.0001 0.9818 -0.1069 0.0429 -0.0298 -0.0049 -0.0510
|
||
2 Li :s 0.0009 -0.0081 0.3273 -0.6739 0.2409 0.2024 -0.8531
|
||
3 Li :s 0.0027 -0.0258 -0.0321 0.1052 -0.4784 -0.1920 -1.0303
|
||
4 Li :s -0.0003 0.0016 -0.1577 0.3339 1.1674 0.6662 2.8039
|
||
5 Li :pz 0.0048 -0.1354 0.4487 -1.1726 -0.1932 0.3680 0.7615
|
||
6 Li :pz -0.0026 0.0728 -0.2317 0.6632 0.0157 -1.0070 0.3807
|
||
7 Li :pz -0.0018 0.0516 -0.1722 0.4478 -0.3879 1.1516 -0.7360
|
||
8 Li :dxx -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418
|
||
9 Li :dyy -0.0003 0.0040 -0.0189 0.0369 0.0224 -0.0125 0.0418
|
||
10 Li :dzz 0.0002 -0.0055 0.0189 -0.0563 0.0278 0.0444 0.1070
|
||
11 Li :dxx -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824
|
||
12 Li :dyy -0.0004 0.0033 -0.0172 0.0270 -0.0772 -0.0147 -0.2824
|
||
13 Li :dzz -0.0002 0.0050 -0.0186 0.0677 -0.0471 -0.1504 -0.4606
|
||
14 Li :fxxz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181
|
||
15 Li :fyyz 0.0001 0.0023 -0.0069 0.0162 -0.0028 0.0286 -0.0181
|
||
16 Li :fzzz 0.0002 0.0004 0.0019 -0.0019 -0.0009 0.0295 -0.0175
|
||
17 F :s 0.9946 -0.0018 -0.0086 -0.0020 -0.0001 0.0049 0.0061
|
||
18 F :s -0.0181 0.0754 0.9389 0.0491 -0.0268 -0.0382 0.0128
|
||
19 F :s 0.0070 -0.0048 0.0132 -0.0287 0.0035 -0.0065 0.0014
|
||
20 F :s -0.0026 0.0335 -0.1171 0.3589 -0.0504 -0.0920 -0.1474
|
||
21 F :pz -0.0005 -0.0429 -0.0326 0.9407 0.0033 -0.0195 -0.0155
|
||
22 F :pz -0.0000 -0.0014 -0.0271 0.0220 -0.0034 -0.0269 -0.0114
|
||
23 F :pz 0.0009 -0.0023 0.0259 -0.0364 0.0093 0.0611 0.1044
|
||
27 F :dxx 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034
|
||
28 F :dyy 0.0029 -0.0040 0.0106 -0.0197 0.0036 -0.0025 0.0034
|
||
29 F :dzz 0.0029 0.0007 0.0168 -0.0318 0.0018 -0.0039 0.0006
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 Li :s 0.0859 0.0000 0.0562 0.1206 0.1732 0.0000 0.0164
|
||
2 Li :s 0.7946 0.0000 0.0285 -0.3879 0.3680 0.0000 0.1108
|
||
3 Li :s 0.4715 -0.0000 0.1485 -0.0191 -0.7076 -0.0000 -0.3872
|
||
4 Li :s -1.5212 -0.0000 0.3663 -1.7231 -1.0862 -0.0000 -0.2640
|
||
5 Li :pz -0.9214 -0.0000 1.6815 0.7819 -2.4396 -0.0000 0.3061
|
||
6 Li :pz 1.9643 0.0000 -2.6184 -1.2014 2.7165 0.0000 0.4699
|
||
7 Li :pz -0.3941 0.0000 -0.0189 -0.0274 0.4955 0.0000 -0.3019
|
||
8 Li :dxx -0.0862 0.1253 -0.1510 -0.1054 -0.3667 -0.5885 0.1486
|
||
9 Li :dyy -0.0862 -0.1253 -0.1510 -0.1054 -0.3667 0.5885 0.1486
|
||
10 Li :dzz -0.0408 -0.0000 0.1644 -0.4142 0.0451 -0.0000 -0.2322
|
||
11 Li :dxx 0.4048 -0.5841 0.1536 0.6324 0.5669 0.3777 -0.0280
|
||
12 Li :dyy 0.4048 0.5841 0.1536 0.6324 0.5669 -0.3777 -0.0280
|
||
13 Li :dzz -0.2144 -0.0000 -0.8289 0.8981 0.0816 0.0000 0.4170
|
||
14 Li :fxxz -0.0836 0.0220 0.0591 0.1148 -0.2189 0.2970 -0.4915
|
||
15 Li :fyyz -0.0836 -0.0220 0.0591 0.1148 -0.2189 -0.2970 -0.4915
|
||
16 Li :fzzz -0.0932 -0.0000 0.0941 0.0891 -0.2807 -0.0000 0.1907
|
||
17 F :s -0.0071 -0.0000 0.0304 -0.0161 -0.0146 -0.0000 0.0041
|
||
18 F :s -0.1184 -0.0000 0.2699 -0.1206 0.1476 -0.0000 0.0717
|
||
19 F :s -0.0483 -0.0000 -0.1070 -0.0024 -0.1034 -0.0000 -0.0813
|
||
20 F :s 0.3644 0.0000 0.4004 0.3581 1.3041 0.0000 -0.0296
|
||
21 F :pz 0.0309 0.0000 0.1953 -0.0176 -0.2336 0.0000 -0.1483
|
||
22 F :pz 0.0803 -0.0000 -0.1410 0.0391 0.1555 -0.0000 0.0755
|
||
23 F :pz -0.0132 -0.0000 0.3877 -0.3048 -0.1319 -0.0000 -0.3389
|
||
24 F :dxx -0.0040 -0.0001 -0.0131 0.0018 -0.0087 0.0015 -0.0081
|
||
25 F :dyy -0.0040 0.0001 -0.0131 0.0018 -0.0087 -0.0015 -0.0081
|
||
26 F :dzz -0.0033 0.0000 -0.0115 0.0002 -0.0049 0.0000 -0.0064
|
||
27 F :dxx -0.0324 -0.0059 -0.0744 -0.0080 -0.0833 -0.0073 -0.0707
|
||
28 F :dyy -0.0324 0.0059 -0.0744 -0.0080 -0.0833 0.0073 -0.0707
|
||
29 F :dzz -0.0475 -0.0000 -0.0824 0.0031 -0.0919 -0.0000 -0.0476
|
||
32 F :fzzz -0.0051 -0.0000 0.0098 -0.0023 -0.0112 0.0000 -0.0041
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000
|
||
2 Li :px 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000
|
||
3 Li :px 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000
|
||
4 Li :dxz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 0.0000
|
||
5 Li :dxz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 -0.0000
|
||
6 Li :fxxx 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041
|
||
7 Li :fxyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124
|
||
8 Li :fxzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000
|
||
9 F :px -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000
|
||
10 F :px -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000
|
||
11 F :px -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000
|
||
13 F :dxz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 -0.0000
|
||
14 F :fxxx 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001
|
||
15 F :fxyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002
|
||
16 F :fxzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :px 2.3884 -6.0512 -2.8639 -4.0569
|
||
2 Li :px 0.0172 2.3935 1.5944 2.1210
|
||
3 Li :px -1.2737 2.5471 1.0817 1.5578
|
||
4 Li :dxz -1.3556 -1.3704 -1.1055 -1.1117
|
||
5 Li :dxz 0.2983 0.2716 -0.4047 0.1516
|
||
6 Li :fxxx -0.2446 0.3709 0.0050 0.0998
|
||
7 Li :fxyy -0.2446 0.3709 0.0050 0.0998
|
||
8 Li :fxzz -0.9357 -0.4018 -0.6940 -0.3326
|
||
9 F :px 0.2200 0.3000 -0.1570 -0.2955
|
||
10 F :px 0.0250 0.0519 -1.6323 0.1124
|
||
11 F :px 1.0986 1.1494 3.3002 1.5734
|
||
12 F :dxz 0.0085 0.0189 0.0109 0.0029
|
||
13 F :dxz -0.0589 -0.0182 0.0547 -1.1380
|
||
14 F :fxxx -0.0035 -0.0050 0.1079 -0.0166
|
||
15 F :fxyy -0.0035 -0.0050 0.1079 -0.0166
|
||
16 F :fxzz -0.0021 -0.0047 0.1078 -0.0113
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py -0.4161 -0.2160 -0.0008 0.4135 -3.6112 -0.0171 -0.0000
|
||
2 Li :py 0.1610 0.5443 1.8014 -1.1963 3.7880 -0.0060 0.0000
|
||
3 Li :py 0.1674 -1.1514 -1.0439 0.2238 0.7373 0.0117 0.0000
|
||
4 Li :dyz -0.0306 -0.0173 0.0357 0.2614 0.2357 0.7582 -0.0000
|
||
5 Li :dyz -0.0235 0.1151 -0.3911 -1.1502 -0.3511 -0.6353 0.0000
|
||
6 Li :fxxy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 0.6124
|
||
7 Li :fyyy 0.0059 -0.0194 -0.0631 0.0383 -0.2058 0.1217 -0.2041
|
||
8 Li :fyzz -0.0033 -0.0173 -0.0669 0.0815 -0.1818 -0.5901 -0.0000
|
||
9 F :py -0.8972 0.0643 -0.1238 0.2602 0.2270 -0.0341 0.0000
|
||
10 F :py -0.0160 0.0093 -0.0194 -0.1617 -0.0873 0.0275 -0.0000
|
||
11 F :py -0.0344 0.0045 -0.0040 0.1651 0.1549 0.3313 0.0000
|
||
13 F :dyz 0.0179 -0.0013 0.0039 0.0069 0.0260 -0.0287 0.0000
|
||
14 F :fxxy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 0.0002
|
||
15 F :fyyy 0.0010 -0.0007 0.0014 0.0121 0.0066 -0.0027 -0.0001
|
||
16 F :fyzz -0.0009 -0.0007 0.0009 0.0127 0.0054 -0.0029 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :py 2.3884 -6.0512 -2.8639 -4.0569
|
||
2 Li :py 0.0172 2.3935 1.5944 2.1210
|
||
3 Li :py -1.2737 2.5471 1.0817 1.5578
|
||
4 Li :dyz -1.3556 -1.3704 -1.1055 -1.1117
|
||
5 Li :dyz 0.2983 0.2716 -0.4047 0.1516
|
||
6 Li :fxxy -0.2446 0.3709 0.0050 0.0998
|
||
7 Li :fyyy -0.2446 0.3709 0.0050 0.0998
|
||
8 Li :fyzz -0.9357 -0.4018 -0.6940 -0.3326
|
||
9 F :py 0.2200 0.3000 -0.1570 -0.2955
|
||
10 F :py 0.0250 0.0519 -1.6323 0.1124
|
||
11 F :py 1.0986 1.1494 3.3002 1.5734
|
||
12 F :dyz 0.0085 0.0189 0.0109 0.0029
|
||
13 F :dyz -0.0589 -0.0182 0.0547 -1.1380
|
||
14 F :fxxy -0.0035 -0.0050 0.1079 -0.0166
|
||
15 F :fyyy -0.0035 -0.0050 0.1079 -0.0166
|
||
16 F :fyzz -0.0021 -0.0047 0.1078 -0.0113
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :dxy -0.2506 -1.1771 0.8506 -0.2510 0.0583 0.0908
|
||
2 Li :dxy 1.1682 0.7553 -0.4944 0.0798 -0.0353 -0.0267
|
||
3 Li :fxyz -0.0440 0.5940 0.8052 -0.2897 0.0264 0.1078
|
||
4 F :dxy 0.0002 0.0030 0.0137 -0.0088 -0.0282 1.1689
|
||
5 F :dxy 0.0119 -0.0146 0.0014 1.0614 0.0024 -0.6294
|
||
6 F :fxyz -0.0010 0.0013 0.0008 -0.0024 1.0008 0.0301
|
||
|
||
Total CPU time used in SIRIUS : 0.67 seconds
|
||
Total wall time used in SIRIUS : 0.09 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:12:55 2019
|
||
Host name : nazare062.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1263
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4009
|
||
In total frozen-core per symmetry-class: 2 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 86
|
||
Number of t2 amplitudes : 8804
|
||
Total number of amplitudes in ccsd : 8890
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -107.2127634491327370
|
||
Iter. 1: Coupled cluster CC2 energy : -107.2126205720160925
|
||
Iter. 2: Coupled cluster CC2 energy : -107.2154647300952064
|
||
Iter. 3: Coupled cluster CC2 energy : -107.2163742152574599
|
||
Iter. 4: Coupled cluster CC2 energy : -107.2162429791086566
|
||
Iter. 5: Coupled cluster CC2 energy : -107.2162307053381056
|
||
Iter. 6: Coupled cluster CC2 energy : -107.2162492842403623
|
||
Iter. 7: Coupled cluster CC2 energy : -107.2162505259173457
|
||
Iter. 8: Coupled cluster CC2 energy : -107.2162497985602698
|
||
Iter. 9: Coupled cluster CC2 energy : -107.2162497885180414
|
||
Iter. 10: Coupled cluster CC2 energy : -107.2162497539980137
|
||
Iter. 11: Coupled cluster CC2 energy : -107.2162497462912540
|
||
|
||
CC2 energy converged to within 0.10D-07 is -107.216249746291
|
||
Final 2-norm of the CC vector function: 1.51612614D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9376722459
|
||
|
||
Total MP2 energy: -107.2127634491
|
||
|
||
Total CC2 energy: -107.2162497463
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 8890
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 72
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2411454501 6.5619014923
|
||
2 0.3197675181 8.7013167937
|
||
3 0.3225588571 8.7772729921
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.975104296222256
|
||
@@ 1 2 -106.896482228160906
|
||
@@ 1 3 -106.893690889144807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5726 %
|
||
|
||
Double Excitation Contribution : 7.4274 %
|
||
|
||
||T1||/||T2|| : 3.5304
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.848244 |
|
||
| 1 1 | 2 2 | 30 | | 0.304403 |
|
||
| 1 1 | 3 2 | 31 | | -0.261671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.060215 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.063190 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.068553 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.059281 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.063190 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.068553 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.059281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.192429
|
||
|
||
Printed all double excitations greater than 0.054507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1421 %
|
||
|
||
Double Excitation Contribution : 6.8579 %
|
||
|
||
||T1||/||T2|| : 3.6853
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | -0.606393 |
|
||
| 2 2 | 2 1 | 58 | | 0.288647 |
|
||
| 3 3 | 1 1 | 72 | | 0.606393 |
|
||
| 3 3 | 2 1 | 73 | | -0.288647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063187 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.059870 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063187 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.059870 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9577
|
||
|
||
Printed all single excitations greater than 0.193020
|
||
|
||
Printed all double excitations greater than 0.052375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6497 %
|
||
|
||
Double Excitation Contribution : 7.3503 %
|
||
|
||
||T1||/||T2|| : 3.5503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.244078 |
|
||
| 1 1 | 2 2 | 30 | | -0.811570 |
|
||
| 1 1 | 3 2 | 31 | | -0.306096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.065938 |
|
||
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.054394 |
|
||
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.069632 |
|
||
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.054394 |
|
||
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.069632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9121
|
||
|
||
Printed all single excitations greater than 0.192509
|
||
|
||
Printed all double excitations greater than 0.054223
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17694
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 72
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2403988461 6.5415853645
|
||
2 0.3134482834 8.5293616684
|
||
3 0.3178609211 8.6494356502
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.975850900205302
|
||
@@ 1 2 -106.902801462933141
|
||
@@ 1 3 -106.898388825160396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0083 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0896 % / 1.9021 %
|
||
|
||
||T1||/||T2|| : 5.6943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.863155 |
|
||
| 1 1 | 2 2 | 30 | | 0.318694 |
|
||
| 1 1 | 3 2 | 31 | | -0.264891 |
|
||
| 1 1 | 4 2 | 32 | | 0.198896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.034830 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.034830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.196986
|
||
|
||
|
||
Printed all double excitations greater than 0.034593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6997 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9259 % / 1.3744 %
|
||
|
||
||T1||/||T2|| : 6.5172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.589588 |
|
||
| 2 2 | 2 1 | 58 | | -0.320540 |
|
||
| 3 3 | 1 1 | 72 | | 0.589588 |
|
||
| 3 3 | 2 1 | 73 | | -0.320540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006108 |
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006902 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.006813 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007212 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.007378 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009936 |
|
||
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.007637 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006837 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.007498 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.016843 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017521 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.007583 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006930 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012510 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012829 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006340 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006504 |
|
||
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006215 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.010568 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011129 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006101 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.007720 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008499 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009605 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010438 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.011628 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012143 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006183 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006412 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006108 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006902 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.006813 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.007212 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.007378 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009936 |
|
||
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.007637 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006837 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.007498 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.016843 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.017521 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.007583 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.006930 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.012510 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.012829 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.006340 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.006504 |
|
||
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.006215 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.010568 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.011129 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006101 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.007720 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.008499 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.009605 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.010438 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.011628 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012143 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006183 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006412 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.016500 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.025752 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020021 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010475 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014291 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020644 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009791 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009272 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008147 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010139 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.025093 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.024345 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.014271 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023067 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.022351 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.017390 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.017264 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008564 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009432 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010877 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012371 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.016118 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018075 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.024345 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.014271 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018203 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.011202 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.008457 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010532 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007957 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007047 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007023 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008775 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023067 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.022351 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.011202 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.008457 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.017390 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.017264 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010532 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.007957 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008564 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009432 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010877 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.012371 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007047 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.016118 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018075 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007023 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008775 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.016500 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.025752 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.020021 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010475 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014291 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020644 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009791 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.009272 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008147 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.010139 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006253 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006780 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006780 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006253 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006780 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.197686
|
||
|
||
|
||
Printed all double excitations greater than 0.006067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7182 % / 1.7304 %
|
||
|
||
||T1||/||T2|| : 6.3119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.611022 |
|
||
| 2 2 | 2 1 | 58 | | -0.306416 |
|
||
| 3 3 | 1 1 | 72 | | -0.611022 |
|
||
| 3 3 | 2 1 | 73 | | 0.306416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006300 |
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007283 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.007055 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007570 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.007675 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.010363 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.007190 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.007568 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.017282 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.018828 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.006698 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.007339 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.012842 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013474 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.006393 |
|
||
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.006489 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.011067 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.011580 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.008139 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.008811 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009974 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.010871 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.012077 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012649 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | -0.006300 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007283 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.007055 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007570 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.007675 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010363 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.007190 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.007568 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.017282 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.018828 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.006698 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.007339 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.012842 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013474 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.006393 |
|
||
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.006489 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.011067 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.011580 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.008139 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.008811 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009974 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.010871 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.012077 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.012649 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.017783 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.027295 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.021092 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010926 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014877 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021481 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009838 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.009228 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.007926 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.009757 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.028567 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014334 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.027339 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.022176 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.025957 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.016930 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.019601 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.009487 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009437 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.012000 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012246 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.017583 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018078 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.014334 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.027339 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.019568 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.007973 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011622 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007549 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.011148 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006540 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007898 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.007287 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.022176 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025957 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.007973 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011622 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.016930 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.019601 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007549 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.011148 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.009487 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009437 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.012000 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012246 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006540 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.017583 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.018078 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007898 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.007287 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.017783 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.027295 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.021092 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010926 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.014877 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021481 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009838 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.009228 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.007926 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.009757 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006487 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007027 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006849 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006487 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.006849 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197536
|
||
|
||
|
||
Printed all double excitations greater than 0.006259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8256
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2519544102 6.8560282601
|
||
2 0.3103781775 8.4458198393
|
||
3 0.3334422175 9.0734242918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.964295336064524
|
||
@@ 2 2 -106.905871568757220
|
||
@@ 2 3 -106.882807528806410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7323 %
|
||
|
||
Double Excitation Contribution : 7.2677 %
|
||
|
||
||T1||/||T2|| : 3.5720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.848281 |
|
||
| 1 2 | 2 1 | 32 | | 0.310931 |
|
||
| 1 2 | 3 1 | 33 | | -0.252608 |
|
||
| 1 2 | 4 1 | 34 | | 0.194246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074126 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.076272 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.066849 |
|
||
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.057101 |
|
||
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.061649 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.065977 |
|
||
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192595
|
||
|
||
Printed all double excitations greater than 0.053917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5921 %
|
||
|
||
Double Excitation Contribution : 7.4079 %
|
||
|
||
||T1||/||T2|| : 3.5354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.858665 |
|
||
| 2 1 | 2 2 | 17 | | -0.401145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064476 |
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.074118 |
|
||
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.056570 |
|
||
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062111 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072766 |
|
||
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.055798 |
|
||
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.063929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.192450
|
||
|
||
Printed all double excitations greater than 0.054435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9266 %
|
||
|
||
Double Excitation Contribution : 7.0734 %
|
||
|
||
||T1||/||T2|| : 3.6246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.258593 |
|
||
| 1 2 | 2 1 | 32 | | 0.827290 |
|
||
| 1 2 | 3 1 | 33 | | 0.319948 |
|
||
| 1 2 | 4 1 | 34 | | 0.195358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 12 15 1 2 | 12 43 | 2700 | 0.053784 |
|
||
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.063158 |
|
||
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.081464 |
|
||
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.055124 |
|
||
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.058975 |
|
||
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.054550 |
|
||
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.068770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192797
|
||
|
||
Printed all double excitations greater than 0.053192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 16448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2510629685 6.8317708960
|
||
2 0.3092440968 8.4149599314
|
||
3 0.3311771475 9.0117886012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.965186777819781
|
||
@@ 2 2 -106.907005649538718
|
||
@@ 2 3 -106.885072598828430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8073 % / 1.7702 %
|
||
|
||
||T1||/||T2|| : 6.1480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.861039 |
|
||
| 1 2 | 2 1 | 32 | | 0.331485 |
|
||
| 1 2 | 3 1 | 33 | | -0.252115 |
|
||
| 1 2 | 4 1 | 34 | | 0.213148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.033484 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.038019 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.033422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.197406
|
||
|
||
|
||
Printed all double excitations greater than 0.032109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1046 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0223 % / 1.8731 %
|
||
|
||
||T1||/||T2|| : 5.7911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.871017 |
|
||
| 2 1 | 2 2 | 17 | | -0.421374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.037130 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197083
|
||
|
||
|
||
Printed all double excitations greater than 0.034032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8144 % / 1.7767 %
|
||
|
||
||T1||/||T2|| : 6.1313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.288243 |
|
||
| 1 2 | 2 1 | 32 | | 0.828394 |
|
||
| 1 2 | 3 1 | 33 | | 0.326515 |
|
||
| 1 2 | 4 1 | 34 | | 0.217253 |
|
||
| 1 2 | 6 1 | 36 | | -0.203968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037590 |
|
||
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.034280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197392
|
||
|
||
|
||
Printed all double excitations greater than 0.032194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8256
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2519544102 6.8560282601
|
||
2 0.3103781775 8.4458198393
|
||
3 0.3334422175 9.0734242918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.964295336064524
|
||
@@ 3 2 -106.905871568757220
|
||
@@ 3 3 -106.882807528806410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7323 %
|
||
|
||
Double Excitation Contribution : 7.2677 %
|
||
|
||
||T1||/||T2|| : 3.5720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.848281 |
|
||
| 1 3 | 2 1 | 38 | | 0.310931 |
|
||
| 1 3 | 3 1 | 39 | | -0.252608 |
|
||
| 1 3 | 4 1 | 40 | | 0.194246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.061649 |
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.065977 |
|
||
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057047 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074126 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.076272 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.066849 |
|
||
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.057101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
Printed all single excitations greater than 0.192595
|
||
|
||
Printed all double excitations greater than 0.053917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5921 %
|
||
|
||
Double Excitation Contribution : 7.4079 %
|
||
|
||
||T1||/||T2|| : 3.5354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.858665 |
|
||
| 3 1 | 2 2 | 17 | | -0.401145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062111 |
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072766 |
|
||
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.055798 |
|
||
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064476 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.074118 |
|
||
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.056570 |
|
||
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.063929 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.192450
|
||
|
||
Printed all double excitations greater than 0.054435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9266 %
|
||
|
||
Double Excitation Contribution : 7.0734 %
|
||
|
||
||T1||/||T2|| : 3.6246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | -0.258593 |
|
||
| 1 3 | 2 1 | 38 | | 0.827290 |
|
||
| 1 3 | 3 1 | 39 | | 0.319948 |
|
||
| 1 3 | 4 1 | 40 | | 0.195358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 23 2 2 | 16 51 | 3216 | 0.053784 |
|
||
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.054550 |
|
||
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.068770 |
|
||
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.063158 |
|
||
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.081464 |
|
||
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.055124 |
|
||
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.058975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9589
|
||
|
||
Printed all single excitations greater than 0.192797
|
||
|
||
Printed all double excitations greater than 0.053192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 16448
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2510629685 6.8317708960
|
||
2 0.3092440968 8.4149599314
|
||
3 0.3311771475 9.0117886012
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.965186777819781
|
||
@@ 3 2 -106.907005649538718
|
||
@@ 3 3 -106.885072598828430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8073 % / 1.7702 %
|
||
|
||
||T1||/||T2|| : 6.1480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.861039 |
|
||
| 1 3 | 2 1 | 38 | | 0.331485 |
|
||
| 1 3 | 3 1 | 39 | | -0.252115 |
|
||
| 1 3 | 4 1 | 40 | | 0.213148 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.033422 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.033484 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.038019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.197406
|
||
|
||
|
||
Printed all double excitations greater than 0.032109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1046 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0223 % / 1.8731 %
|
||
|
||
||T1||/||T2|| : 5.7911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.871017 |
|
||
| 3 1 | 2 2 | 17 | | -0.421374 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036821 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.037130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.197083
|
||
|
||
|
||
Printed all double excitations greater than 0.034032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4089 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8144 % / 1.7767 %
|
||
|
||
||T1||/||T2|| : 6.1313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | -0.288243 |
|
||
| 1 3 | 2 1 | 38 | | 0.828394 |
|
||
| 1 3 | 3 1 | 39 | | 0.326515 |
|
||
| 1 3 | 4 1 | 40 | | 0.217253 |
|
||
| 1 3 | 6 1 | 42 | | -0.203968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.034280 |
|
||
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.197392
|
||
|
||
|
||
Printed all double excitations greater than 0.032194
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3197673595 8.7013124763
|
||
2 0.3210113450 8.7351630456
|
||
3 0.3974181673 10.8142984431
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.896482386822655
|
||
@@ 4 2 -106.895238401254389
|
||
@@ 4 3 -106.818831578966822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7013 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8147 %
|
||
|
||
Double Excitation Contribution : 7.1853 %
|
||
|
||
||T1||/||T2|| : 3.5941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.605320 |
|
||
| 2 3 | 2 1 | 29 | | -0.288137 |
|
||
| 3 2 | 1 1 | 13 | | 0.605331 |
|
||
| 3 2 | 2 1 | 14 | | -0.288143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056854 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9515
|
||
|
||
Printed all single excitations greater than 0.192681
|
||
|
||
Printed all double excitations greater than 0.053611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0438 %
|
||
|
||
Double Excitation Contribution : 6.9562 %
|
||
|
||
||T1||/||T2|| : 3.6573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.607692 |
|
||
| 2 3 | 2 1 | 29 | | -0.285450 |
|
||
| 3 2 | 1 1 | 13 | | -0.607677 |
|
||
| 3 2 | 2 1 | 14 | | 0.285443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.056651 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
Printed all single excitations greater than 0.192918
|
||
|
||
Printed all double excitations greater than 0.052749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7072 %
|
||
|
||
Double Excitation Contribution : 7.2928 %
|
||
|
||
||T1||/||T2|| : 3.5654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.294281 |
|
||
| 2 3 | 2 1 | 29 | | 0.593974 |
|
||
| 3 2 | 1 1 | 13 | | 0.294191 |
|
||
| 3 2 | 2 1 | 14 | | 0.593797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.012543 |
|
||
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.012547 |
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.013666 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.013179 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.013183 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.013670 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.011550 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.014258 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.022697 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017297 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052381 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.044252 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.019247 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.028677 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.039360 |
|
||
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012113 |
|
||
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.011612 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.021822 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.013758 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.011250 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.011996 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012649 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.020050 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.028395 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.017648 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.012362 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020196 |
|
||
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.010891 |
|
||
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.014599 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.034260 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.026240 |
|
||
| 3 1 2 1 | 10 28 1 1 | 22 28 | 5252 | -0.011418 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.023147 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.015337 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.020188 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.024962 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.025609 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.045782 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.046026 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.039811 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.017709 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025191 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.034433 |
|
||
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.011683 |
|
||
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011710 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019403 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.023595 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.031912 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.020991 |
|
||
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013827 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014581 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.019860 |
|
||
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.012099 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.028901 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.050588 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.021826 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.013764 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.011256 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012000 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.023605 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.031918 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.020995 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.011556 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.014266 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.022705 |
|
||
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.010894 |
|
||
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.014604 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.034273 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.026249 |
|
||
| 4 2 1 2 | 4 3 2 1 | 10 59 | 6542 | -0.011422 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.023154 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.028907 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.050602 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052400 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.044268 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.019253 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.028686 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.039372 |
|
||
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012115 |
|
||
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.011616 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012651 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017304 |
|
||
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013831 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014585 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.019866 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.015342 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.020193 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.024969 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.020059 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.028401 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.017651 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.012368 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020202 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019410 |
|
||
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.012102 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.025613 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.045796 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.046043 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.039826 |
|
||
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.017715 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025198 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.034443 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.011687 |
|
||
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.192569
|
||
|
||
Printed all double excitations greater than 0.010802
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 15458
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3178627930 8.6494865867
|
||
2 0.3206901986 8.7264242078
|
||
3 0.3958823877 10.7725077547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.898386953280493
|
||
@@ 4 2 -106.895559547642961
|
||
@@ 4 3 -106.820367358554478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5514 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7182 % / 1.7304 %
|
||
|
||
||T1||/||T2|| : 6.3119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.610988 |
|
||
| 2 3 | 2 1 | 29 | | -0.306365 |
|
||
| 3 2 | 1 1 | 13 | | 0.611086 |
|
||
| 3 2 | 2 1 | 14 | | -0.306416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006486 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006485 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006848 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007026 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007025 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006847 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010565 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.014509 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021067 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013417 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011444 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010623 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.007337 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.009151 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.007190 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007568 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017282 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.018827 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.012844 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013476 |
|
||
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.006491 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011070 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.011583 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.008141 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.008813 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009976 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010873 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.012078 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.012650 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014336 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021181 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.022174 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.025008 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016931 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.018989 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009489 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009803 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.012004 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012621 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.017586 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.018499 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.006698 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.007339 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.006393 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009344 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.007972 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010015 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007550 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009753 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006539 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006475 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007898 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.007892 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (+) 6424 | 0.006301 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007284 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007054 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007569 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.007673 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010361 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (+) 5134 | 0.006302 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007285 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.007056 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007571 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.007674 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.010362 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.015171 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023946 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.028242 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.021704 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010224 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007189 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007567 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017279 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018824 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.012842 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013474 |
|
||
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006490 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011068 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011581 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008140 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008812 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009975 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010871 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023943 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028237 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.021700 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010564 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014507 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021064 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006696 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007337 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.006392 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010222 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011441 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010620 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007336 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.009150 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.012077 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012648 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013415 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021178 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025004 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.018986 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009801 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012619 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018496 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015169 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014334 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009342 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010013 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009751 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006474 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007891 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.022171 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007970 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016928 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007548 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009488 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012001 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006538 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.017583 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197536
|
||
|
||
|
||
Printed all double excitations greater than 0.006259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7497 % / 1.8284 %
|
||
|
||
||T1||/||T2|| : 6.1472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.621021 |
|
||
| 2 3 | 2 1 | 29 | | -0.293362 |
|
||
| 3 2 | 1 1 | 13 | | -0.620892 |
|
||
| 3 2 | 2 1 | 14 | | 0.293305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006600 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006602 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006974 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006974 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006976 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006976 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010784 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.014805 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021489 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.014017 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011404 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010540 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007111 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.008807 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.007348 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007726 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017647 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019229 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.013102 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013739 |
|
||
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006624 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011275 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011800 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.008308 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008997 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010176 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011089 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.012304 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.012886 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015109 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021892 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.023132 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025629 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017577 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.019363 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009870 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009956 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012346 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012761 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.018016 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.018778 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007047 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009567 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.008029 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.009704 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007732 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009609 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006554 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007694 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007449 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007426 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.007188 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007715 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.007818 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.010560 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007425 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007186 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007713 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.007816 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.010558 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.017597 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.025346 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.029099 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.022312 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.008048 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011222 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.007349 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007728 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.017651 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.019233 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.013105 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013743 |
|
||
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.006626 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011277 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.011803 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.008310 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008998 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010178 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011091 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.025351 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.029105 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022317 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010786 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.014808 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021493 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007048 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.008048 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011223 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011407 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010542 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.007112 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.008808 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.012306 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.012889 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.014019 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021896 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025635 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019368 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009958 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012764 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.018782 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.017599 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015112 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009569 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.009706 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009611 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007450 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.023137 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008031 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017581 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007734 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009872 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.012348 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006555 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.018019 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.197405
|
||
|
||
|
||
Printed all double excitations greater than 0.006423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8169 % / 1.8344 %
|
||
|
||
||T1||/||T2|| : 6.0594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.317628 |
|
||
| 2 3 | 2 1 | 29 | | 0.597468 |
|
||
| 3 2 | 1 1 | 13 | | 0.317514 |
|
||
| 3 2 | 2 1 | 14 | | 0.597250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006611 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006857 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006860 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006614 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.007660 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012182 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008097 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.026191 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021143 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.009712 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.014467 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019791 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.010837 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.011731 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007161 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007449 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006846 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.023699 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.013203 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014252 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015309 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011088 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.010123 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006637 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009841 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010834 |
|
||
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.006598 |
|
||
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.007273 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.015752 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.017153 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.012288 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.013128 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.011005 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.011580 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | (+) 5255 | 0.007051 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.007691 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.009261 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.010117 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.011934 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.012510 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.014440 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019294 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.021224 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022998 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.013860 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018909 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008928 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008940 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.012207 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012718 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.016472 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017308 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009223 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015092 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.017205 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.011908 |
|
||
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006930 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | (+) 5222 | 0.006828 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.007300 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | 0.007376 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.009954 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.016099 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021717 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.010840 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011735 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007163 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007451 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015099 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.017210 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.011911 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.007663 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012187 |
|
||
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.006601 |
|
||
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.007276 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.015760 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.017161 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.012294 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.013134 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.011008 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.011584 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.016100 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021725 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.026203 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021153 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.009715 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.014472 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019796 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006849 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008102 |
|
||
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006932 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | (+) 6512 | 0.006830 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.007302 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | 0.007379 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.009957 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | (+) 6545 | 0.007053 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.007693 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.009263 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.010120 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.011938 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.012513 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.013209 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015314 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.010126 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006640 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010839 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009229 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.023706 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.014441 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019300 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.023009 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018919 |
|
||
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008943 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012722 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017312 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014257 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.021234 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011091 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.013868 |
|
||
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008931 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.012211 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009845 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.016476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.197331
|
||
|
||
|
||
Printed all double excitations greater than 0.006513
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 86
|
||
Number of t2 amplitudes : 8804
|
||
Total number of amplitudes in ccsd : 8890
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.2162497462912540
|
||
Iter. 1: Coupled cluster CCSD energy : -107.2069961466411598
|
||
Iter. 2: Coupled cluster CCSD energy : -107.2098054370970459
|
||
Iter. 3: Coupled cluster CCSD energy : -107.2111411656623545
|
||
Iter. 4: Coupled cluster CCSD energy : -107.2110298423772718
|
||
Iter. 5: Coupled cluster CCSD energy : -107.2110053153569993
|
||
Iter. 6: Coupled cluster CCSD energy : -107.2109995409218612
|
||
Iter. 7: Coupled cluster CCSD energy : -107.2109938084952461
|
||
Iter. 8: Coupled cluster CCSD energy : -107.2109910745565031
|
||
Iter. 9: Coupled cluster CCSD energy : -107.2109911676198806
|
||
Iter. 10: Coupled cluster CCSD energy : -107.2109911763786982
|
||
|
||
CCSD energy converged to within 0.10D-07 is -107.210991176379
|
||
Final 2-norm of the CC vector function: 3.62323600D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9376722459
|
||
|
||
Total RSTAR energy: -107.2162497463
|
||
|
||
Total CCSD energy: -107.2109911764
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 8890
|
||
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 0.2798260392 7.6144538642
|
||
2 0.3470662586 9.4441533084
|
||
3 0.3603798560 9.8064347241
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.931165137192920
|
||
@@ 1 2 -106.863924917801995
|
||
@@ 1 3 -106.850611320341983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4620 %
|
||
|
||
Double Excitation Contribution : 4.5380 %
|
||
|
||
||T1||/||T2|| : 4.5865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.835939 |
|
||
| 1 1 | 2 2 | 30 | | 0.342467 |
|
||
| 1 1 | 3 2 | 31 | | -0.269445 |
|
||
| 1 1 | 4 2 | 32 | | 0.221780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.045063 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.045063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195409
|
||
|
||
Printed all double excitations greater than 0.042605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4625 %
|
||
|
||
Double Excitation Contribution : 4.5375 %
|
||
|
||
||T1||/||T2|| : 4.5868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | -0.581569 |
|
||
| 2 2 | 2 1 | 58 | | 0.336091 |
|
||
| 3 3 | 1 1 | 72 | | 0.581569 |
|
||
| 3 3 | 2 1 | 73 | | -0.336091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.042674 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.044115 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.042674 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.044115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.195410
|
||
|
||
Printed all double excitations greater than 0.042603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4901 %
|
||
|
||
Double Excitation Contribution : 4.5099 %
|
||
|
||
||T1||/||T2|| : 4.6014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.230711 |
|
||
| 1 1 | 2 2 | 30 | | -0.635002 |
|
||
| 1 1 | 3 2 | 31 | | -0.296940 |
|
||
| 1 1 | 6 2 | 34 | | 0.199379 |
|
||
| 2 2 | 1 1 | 57 | | 0.379272 |
|
||
| 3 3 | 1 1 | 72 | | 0.379272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.013929 |
|
||
| 1 1 1 1 | 18 2 2 1 | 46 2 | 1037 | -0.010133 |
|
||
| 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.010427 |
|
||
| 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.014960 |
|
||
| 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.014115 |
|
||
| 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.017971 |
|
||
| 1 1 1 1 | 2 15 2 1 | 30 15 | 450 | -0.009557 |
|
||
| 1 1 1 1 | 2 16 2 1 | 30 16 | 451 | -0.010854 |
|
||
| 1 1 1 1 | 2 19 2 1 | 30 19 | 454 | 0.010456 |
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.011244 |
|
||
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.009627 |
|
||
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.010066 |
|
||
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011109 |
|
||
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.009199 |
|
||
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.009366 |
|
||
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.008822 |
|
||
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.036551 |
|
||
| 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.023952 |
|
||
| 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.015318 |
|
||
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.024769 |
|
||
| 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.024333 |
|
||
| 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.023296 |
|
||
| 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.027921 |
|
||
| 1 1 1 1 | 16 2 2 2 | 44 30 | 976 | -0.010108 |
|
||
| 1 1 1 1 | 20 2 2 2 | 48 30 | 1158 | 0.010580 |
|
||
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.017328 |
|
||
| 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.011780 |
|
||
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.012337 |
|
||
| 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.010493 |
|
||
| 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.010833 |
|
||
| 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.013661 |
|
||
| 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.011441 |
|
||
| 1 1 1 1 | 13 6 2 2 | 41 34 | 854 | 0.010583 |
|
||
| 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.014902 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011045 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.010634 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.012317 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.011444 |
|
||
| 2 1 2 1 | 8 1 1 2 | 64 29 | 2045 | -0.009105 |
|
||
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.011591 |
|
||
| 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.012026 |
|
||
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.024407 |
|
||
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.035294 |
|
||
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.026524 |
|
||
| 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.019566 |
|
||
| 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.021496 |
|
||
| 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.034535 |
|
||
| 2 1 2 1 | 11 2 1 2 | 67 30 | 2241 | -0.009658 |
|
||
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.011881 |
|
||
| 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.015847 |
|
||
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.013254 |
|
||
| 2 1 2 1 | 7 3 1 2 | 63 31 | 1984 | 0.008530 |
|
||
| 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.010607 |
|
||
| 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.015643 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.008810 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.010560 |
|
||
| 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.009278 |
|
||
| 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.011740 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.011624 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.010466 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | 1637 | 0.009023 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.010505 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.012141 |
|
||
| 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.014902 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011045 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.010634 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.012317 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.011444 |
|
||
| 3 1 3 1 | 8 1 1 2 | 79 29 | 3110 | -0.009105 |
|
||
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.011591 |
|
||
| 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.012026 |
|
||
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.024407 |
|
||
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.035294 |
|
||
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.026524 |
|
||
| 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.019566 |
|
||
| 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.021496 |
|
||
| 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.034535 |
|
||
| 3 1 3 1 | 11 2 1 2 | 82 30 | 3351 | -0.009658 |
|
||
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.011881 |
|
||
| 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.015847 |
|
||
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.013254 |
|
||
| 3 1 3 1 | 7 3 1 2 | 78 31 | 3034 | 0.008530 |
|
||
| 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.010607 |
|
||
| 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.015643 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.008810 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.010560 |
|
||
| 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.009278 |
|
||
| 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.011740 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.011624 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.010466 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | 2597 | 0.009023 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.010505 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.012141 |
|
||
| 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.012303 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.025668 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.027487 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.022558 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.012583 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.017346 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.025122 |
|
||
| 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.009060 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.012578 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.011502 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | 2138 | -0.009576 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.019882 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.020385 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.021550 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.017346 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.009814 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.012909 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.019078 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.020385 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.014161 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.009284 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.008700 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.021550 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.009284 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.017346 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.008700 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.009814 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.012909 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.019078 |
|
||
| 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.012303 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.025668 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.027487 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.022558 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.012583 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.017346 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.025122 |
|
||
| 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.009060 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.012578 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.011502 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | 3233 | -0.009576 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | 4042 | 0.008809 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | 4823 | -0.009396 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | 5633 | 0.009396 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | 6122 | 0.008809 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | 6383 | 0.009396 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | 7200 | 0.009396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
Printed all double excitations greater than 0.008495
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17694
|
||
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 0.2780949319 7.5673480383
|
||
2 0.3365951406 9.1592196939
|
||
3 0.3433273401 9.3424121617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.932896244496803
|
||
@@ 1 2 -106.874396035785111
|
||
@@ 1 3 -106.867663836262039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4830 % / 1.1441 %
|
||
|
||
||T1||/||T2|| : 7.7755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.839555 |
|
||
| 1 1 | 2 2 | 30 | | 0.357000 |
|
||
| 1 1 | 3 2 | 31 | | -0.269833 |
|
||
| 1 1 | 4 2 | 32 | | 0.236733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 2 1 | 34 1 | (+) 562 | -0.005968 |
|
||
| 1 1 1 1 | 8 1 2 1 | 36 1 | (+) 631 | -0.005953 |
|
||
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.010313 |
|
||
| 1 1 1 1 | 15 1 2 1 | 43 1 | (+) 904 | -0.005980 |
|
||
| 1 1 1 1 | 16 1 2 1 | 44 1 | (-) 947 | 0.009017 |
|
||
| 1 1 1 1 | 18 1 2 1 | 46 1 | (+) 1036 | 0.006252 |
|
||
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | 0.006794 |
|
||
| 1 1 1 1 | 1 4 2 1 | 29 4 | (-) 410 | 0.006524 |
|
||
| 1 1 1 1 | 1 6 2 1 | 29 6 | (-) 412 | -0.008793 |
|
||
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | -0.009816 |
|
||
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.011516 |
|
||
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | -0.007467 |
|
||
| 1 1 1 1 | 1 16 2 1 | 29 16 | (-) 422 | -0.006446 |
|
||
| 1 1 1 1 | 1 19 2 1 | 29 19 | (-) 425 | 0.006989 |
|
||
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.005194 |
|
||
| 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.007422 |
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.019788 |
|
||
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.016888 |
|
||
| 1 1 1 1 | 10 1 2 2 | 38 29 | (-) 732 | -0.008582 |
|
||
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.017636 |
|
||
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.012447 |
|
||
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | 0.014273 |
|
||
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | -0.019830 |
|
||
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.008058 |
|
||
| 1 1 1 1 | 20 1 2 2 | 48 29 | (-) 1157 | -0.007089 |
|
||
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.007823 |
|
||
| 1 1 1 1 | 8 2 2 2 | 36 30 | (-) 660 | -0.007238 |
|
||
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.007175 |
|
||
| 1 1 1 1 | 13 2 2 2 | 41 30 | (-) 850 | 0.005581 |
|
||
| 1 1 1 1 | 14 2 2 2 | 42 30 | (-) 891 | 0.006088 |
|
||
| 1 1 1 1 | 15 2 2 2 | 43 30 | (-) 933 | -0.008234 |
|
||
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.005976 |
|
||
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.005729 |
|
||
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.006395 |
|
||
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.007157 |
|
||
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | 0.005736 |
|
||
| 1 1 1 1 | 15 4 2 2 | 43 32 | (-) 935 | -0.005414 |
|
||
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.009790 |
|
||
| 2 1 2 1 | 1 1 1 2 | 57 29 | (+) 1625 | -0.009003 |
|
||
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.011096 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.015286 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.018800 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | -0.018821 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.022706 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | -0.016868 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | -0.020510 |
|
||
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.009260 |
|
||
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.012197 |
|
||
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | -0.013663 |
|
||
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | -0.016511 |
|
||
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.017481 |
|
||
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.021334 |
|
||
| 2 1 2 1 | 11 1 1 2 | 67 29 | (+) 2240 | 0.005627 |
|
||
| 2 1 2 1 | 11 1 1 2 | 67 29 | (-) 2240 | 0.006405 |
|
||
| 2 1 2 1 | 2 2 1 2 | 58 30 | (+) 1683 | 0.005462 |
|
||
| 2 1 2 1 | 2 2 1 2 | 58 30 | (-) 1683 | 0.007813 |
|
||
| 2 1 2 1 | 3 2 1 2 | 59 30 | (+) 1741 | -0.007606 |
|
||
| 2 1 2 1 | 3 2 1 2 | 59 30 | (-) 1741 | -0.009788 |
|
||
| 2 1 2 1 | 4 2 1 2 | 60 30 | (+) 1800 | -0.006326 |
|
||
| 2 1 2 1 | 4 2 1 2 | 60 30 | (-) 1800 | -0.008424 |
|
||
| 2 1 2 1 | 7 2 1 2 | 63 30 | (-) 1983 | -0.005380 |
|
||
| 2 1 2 1 | 8 2 1 2 | 64 30 | (+) 2046 | -0.005451 |
|
||
| 2 1 2 1 | 8 2 1 2 | 64 30 | (-) 2046 | -0.006808 |
|
||
| 2 1 2 1 | 9 2 1 2 | 65 30 | (+) 2110 | 0.007471 |
|
||
| 2 1 2 1 | 9 2 1 2 | 65 30 | (-) 2110 | 0.009223 |
|
||
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | -0.005254 |
|
||
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | -0.006534 |
|
||
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.005422 |
|
||
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.006629 |
|
||
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.006444 |
|
||
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.007793 |
|
||
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.005412 |
|
||
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.006290 |
|
||
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | -0.006204 |
|
||
| 2 1 2 1 | 3 4 1 2 | 59 32 | (-) 1743 | -0.006287 |
|
||
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.005812 |
|
||
| 2 1 2 1 | 9 4 1 2 | 65 32 | (-) 2112 | 0.005769 |
|
||
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.009790 |
|
||
| 3 1 3 1 | 1 1 1 2 | 72 29 | (+) 2585 | -0.009003 |
|
||
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.011096 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.015286 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.018800 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | -0.018821 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.022706 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | -0.016868 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | -0.020510 |
|
||
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.009260 |
|
||
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.012197 |
|
||
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | -0.013663 |
|
||
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | -0.016511 |
|
||
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.017481 |
|
||
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.021334 |
|
||
| 3 1 3 1 | 11 1 1 2 | 82 29 | (+) 3350 | 0.005627 |
|
||
| 3 1 3 1 | 11 1 1 2 | 82 29 | (-) 3350 | 0.006405 |
|
||
| 3 1 3 1 | 2 2 1 2 | 73 30 | (+) 2658 | 0.005462 |
|
||
| 3 1 3 1 | 2 2 1 2 | 73 30 | (-) 2658 | 0.007813 |
|
||
| 3 1 3 1 | 3 2 1 2 | 74 30 | (+) 2731 | -0.007606 |
|
||
| 3 1 3 1 | 3 2 1 2 | 74 30 | (-) 2731 | -0.009788 |
|
||
| 3 1 3 1 | 4 2 1 2 | 75 30 | (+) 2805 | -0.006326 |
|
||
| 3 1 3 1 | 4 2 1 2 | 75 30 | (-) 2805 | -0.008424 |
|
||
| 3 1 3 1 | 7 2 1 2 | 78 30 | (-) 3033 | -0.005380 |
|
||
| 3 1 3 1 | 8 2 1 2 | 79 30 | (+) 3111 | -0.005451 |
|
||
| 3 1 3 1 | 8 2 1 2 | 79 30 | (-) 3111 | -0.006808 |
|
||
| 3 1 3 1 | 9 2 1 2 | 80 30 | (+) 3190 | 0.007471 |
|
||
| 3 1 3 1 | 9 2 1 2 | 80 30 | (-) 3190 | 0.009223 |
|
||
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | -0.005254 |
|
||
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | -0.006534 |
|
||
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.005422 |
|
||
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.006629 |
|
||
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.006444 |
|
||
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.007793 |
|
||
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.005412 |
|
||
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.006290 |
|
||
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | -0.006204 |
|
||
| 3 1 3 1 | 3 4 1 2 | 74 32 | (-) 2733 | -0.006287 |
|
||
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.005812 |
|
||
| 3 1 3 1 | 9 4 1 2 | 80 32 | (-) 3192 | 0.005769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198366
|
||
|
||
|
||
Printed all double excitations greater than 0.005102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4753 % / 0.8357 %
|
||
|
||
||T1||/||T2|| : 8.6763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.551455 |
|
||
| 2 2 | 2 1 | 58 | | -0.369091 |
|
||
| 3 3 | 1 1 | 72 | | 0.551455 |
|
||
| 3 3 | 2 1 | 73 | | -0.369091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005377 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.004767 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005765 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.004885 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.007987 |
|
||
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005028 |
|
||
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | -0.004746 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.009440 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.010292 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.005949 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.005690 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.007676 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.008352 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.005428 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.005792 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006873 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007740 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.005113 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005485 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.005169 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006377 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006363 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007585 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.007804 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.008956 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005633 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006290 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.005377 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | 0.004767 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005765 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.004885 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.007987 |
|
||
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005028 |
|
||
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | -0.004746 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.009440 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.010292 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.005949 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.005690 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.007676 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.008352 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.005428 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.005792 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006873 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007740 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.005113 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.005485 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.005169 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.006377 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.006363 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.007585 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.007804 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.008956 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005633 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006290 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.008955 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.016482 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.014073 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.008940 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.012476 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018067 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008150 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007844 |
|
||
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005567 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008549 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011128 |
|
||
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005049 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.012725 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014551 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.007150 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014586 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.013111 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.011878 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.010953 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006159 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007018 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.008128 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.009399 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.011606 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.013770 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014551 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.007150 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.014370 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.010653 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.006414 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010256 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006164 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006306 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.006536 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007114 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008296 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.014586 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.013111 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.010653 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.006414 |
|
||
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007295 |
|
||
| 3 2 3 2 | 4 3 1 1 | 75 59 | (+) 2834 | -0.004709 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.011878 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.010953 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010256 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.006164 |
|
||
| 3 2 3 2 | 3 4 1 1 | 74 60 | (+) 2761 | -0.004709 |
|
||
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.006076 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.006159 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.007018 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.008128 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.009399 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.006306 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.006536 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.011606 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.013770 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007114 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008296 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.008955 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.016482 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.014073 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.008940 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.012476 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.018067 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.008150 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.007844 |
|
||
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.005567 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.008549 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011128 |
|
||
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005049 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006343 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.006897 |
|
||
| 1 2 2 1 | 17 2 1 1 | 47 2 | (-) 4824 | 0.004674 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.006897 |
|
||
| 4 2 3 1 | 4 2 1 1 | 62 2 | (-) 5634 | -0.004674 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006343 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.006897 |
|
||
| 4 3 2 1 | 4 2 1 1 | 34 2 | (-) 6384 | -0.004674 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.006897 |
|
||
| 1 3 3 1 | 17 2 1 1 | 53 2 | (-) 7201 | -0.004674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9439
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.004580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3168 % / 1.0950 %
|
||
|
||
||T1||/||T2|| : 8.3567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.575666 |
|
||
| 2 2 | 2 1 | 58 | | -0.354692 |
|
||
| 3 3 | 1 1 | 72 | | -0.575666 |
|
||
| 3 3 | 2 1 | 73 | | 0.354692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.005806 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (+) 1604 | 0.004825 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006199 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.004984 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008458 |
|
||
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005003 |
|
||
| 2 1 2 1 | 1 15 1 1 | 57 15 | (-) 1611 | -0.005014 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.009518 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.011202 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.005099 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.006070 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.007722 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.008846 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.004882 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.005781 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.007085 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.008156 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.005407 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.005388 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.006739 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.006560 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.007960 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008007 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009395 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005237 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006128 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.005806 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (+) 2564 | -0.004825 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006199 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.004984 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.008458 |
|
||
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005003 |
|
||
| 3 1 3 1 | 1 15 1 1 | 72 15 | (-) 2571 | 0.005014 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.009518 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011202 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.005099 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.006070 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.007722 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.008846 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.004882 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.005781 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007085 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008156 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.005407 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.005388 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.006739 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.006560 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.007960 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008007 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.009395 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | -0.005237 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006128 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.009830 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.017700 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.015011 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.009435 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.013126 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.018976 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.008287 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.007870 |
|
||
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.005480 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.008388 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.010809 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.015259 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.006815 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.017216 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.012199 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.017505 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.009958 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.014439 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.006387 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.007603 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.008196 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.010300 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.012015 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.014653 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.006815 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.017216 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.016092 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.005622 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011850 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.005445 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.011396 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.005562 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007193 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.006626 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008289 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.012199 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.017505 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.005622 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011850 |
|
||
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.007591 |
|
||
| 3 2 3 2 | 4 3 1 1 | 75 59 | (-) 2834 | -0.004954 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.009958 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.014439 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.005445 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.011396 |
|
||
| 3 2 3 2 | 3 4 1 1 | 74 60 | (-) 2761 | -0.004954 |
|
||
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.006380 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.006387 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.007603 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.008196 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.010300 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.005562 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.007193 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.012015 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.014653 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.006626 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008289 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.009830 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.017700 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.015011 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.009435 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.013126 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.018976 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.008287 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.007870 |
|
||
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.005480 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.008388 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.010809 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006636 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007207 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007094 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006636 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007094 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.004753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8256
|
||
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 0.2817392062 7.6665137860
|
||
2 0.3471828334 9.4473254712
|
||
3 0.3632570940 9.8847283517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.929251970211553
|
||
@@ 2 2 -106.863808342960922
|
||
@@ 2 3 -106.847734082384065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2857 %
|
||
|
||
Double Excitation Contribution : 4.7143 %
|
||
|
||
||T1||/||T2|| : 4.4958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.840293 |
|
||
| 1 2 | 2 1 | 32 | | 0.340930 |
|
||
| 1 2 | 3 1 | 33 | | -0.259532 |
|
||
| 1 2 | 4 1 | 34 | | 0.222828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.048085 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.057282 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.052071 |
|
||
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.055026 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.044856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195229
|
||
|
||
Printed all double excitations greater than 0.043425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5197 %
|
||
|
||
Double Excitation Contribution : 4.4803 %
|
||
|
||
||T1||/||T2|| : 4.6174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.818412 |
|
||
| 2 1 | 2 2 | 17 | | -0.479763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.046461 |
|
||
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.042526 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.045055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.195468
|
||
|
||
Printed all double excitations greater than 0.042333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4703 %
|
||
|
||
Double Excitation Contribution : 4.5297 %
|
||
|
||
||T1||/||T2|| : 4.5909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.282390 |
|
||
| 1 2 | 2 1 | 32 | | 0.800925 |
|
||
| 1 2 | 3 1 | 33 | | 0.368048 |
|
||
| 1 2 | 4 1 | 34 | | 0.203727 |
|
||
| 1 2 | 6 1 | 36 | | -0.217193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.057524 |
|
||
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.043592 |
|
||
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.055204 |
|
||
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.044534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195418
|
||
|
||
Printed all double excitations greater than 0.042566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 16448
|
||
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 0.2785878040 7.5807597705
|
||
2 0.3448534886 9.3839407752
|
||
3 0.3599194897 9.7939075194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.932403372392017
|
||
@@ 2 2 -106.866137687749699
|
||
@@ 2 3 -106.851071686658713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3752 % / 1.1471 %
|
||
|
||
||T1||/||T2|| : 8.0430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.838173 |
|
||
| 1 2 | 2 1 | 32 | | 0.365644 |
|
||
| 1 2 | 3 1 | 33 | | -0.255041 |
|
||
| 1 2 | 4 1 | 34 | | 0.249650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.027815 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.024773 |
|
||
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.027187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4386 % / 1.1012 %
|
||
|
||
||T1||/||T2|| : 7.9963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.816288 |
|
||
| 2 1 | 2 2 | 17 | | -0.499622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009566 |
|
||
| 2 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009564 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005361 |
|
||
| 2 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005831 |
|
||
| 2 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006520 |
|
||
| 2 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005910 |
|
||
| 2 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008805 |
|
||
| 2 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005884 |
|
||
| 2 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009288 |
|
||
| 2 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009884 |
|
||
| 2 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011095 |
|
||
| 2 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005526 |
|
||
| 2 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.006604 |
|
||
| 2 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006661 |
|
||
| 2 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006068 |
|
||
| 2 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006662 |
|
||
| 2 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.009591 |
|
||
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | 0.009720 |
|
||
| 2 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017073 |
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | -0.017639 |
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.022548 |
|
||
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | -0.014320 |
|
||
| 2 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.018542 |
|
||
| 2 1 1 1 | 9 22 1 1 | 9 22 | (+) 1353 | -0.009774 |
|
||
| 2 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012365 |
|
||
| 2 1 1 1 | 10 22 1 1 | 10 22 | (+) 1354 | -0.012261 |
|
||
| 2 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014964 |
|
||
| 2 1 1 1 | 11 22 1 1 | 11 22 | (+) 1355 | 0.017657 |
|
||
| 2 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.021050 |
|
||
| 2 1 1 1 | 13 22 1 1 | 13 22 | (+) 1357 | 0.005480 |
|
||
| 2 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006066 |
|
||
| 2 1 1 1 | 3 22 2 1 | 18 22 | (+) 1362 | -0.009253 |
|
||
| 2 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.010679 |
|
||
| 2 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.015133 |
|
||
| 2 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017548 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.019171 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.022525 |
|
||
| 2 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.015634 |
|
||
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.018535 |
|
||
| 2 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009540 |
|
||
| 2 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012184 |
|
||
| 2 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012211 |
|
||
| 2 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014883 |
|
||
| 2 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017537 |
|
||
| 2 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.020991 |
|
||
| 2 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005378 |
|
||
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006066 |
|
||
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.011288 |
|
||
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.010029 |
|
||
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010451 |
|
||
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006689 |
|
||
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.007967 |
|
||
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.011690 |
|
||
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010293 |
|
||
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | 0.008255 |
|
||
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.012779 |
|
||
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.007808 |
|
||
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012440 |
|
||
| 1 1 2 1 | 14 1 1 1 | 44 1 | (-) 44 | -0.008904 |
|
||
| 1 1 2 1 | 16 1 1 1 | 46 1 | (-) 46 | -0.006485 |
|
||
| 1 1 2 1 | 9 3 1 1 | 39 3 | (-) 167 | 0.005833 |
|
||
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | 0.005330 |
|
||
| 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.007067 |
|
||
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.020046 |
|
||
| 1 1 2 1 | 16 21 1 1 | 46 21 | (-) 1326 | 0.015977 |
|
||
| 1 1 2 1 | 18 21 1 1 | 48 21 | (-) 1328 | 0.008879 |
|
||
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.016455 |
|
||
| 1 1 2 1 | 21 21 1 1 | 51 21 | (-) 1331 | -0.013472 |
|
||
| 1 1 2 1 | 22 21 1 1 | 52 21 | (-) 1332 | -0.014075 |
|
||
| 1 1 2 1 | 23 21 1 1 | 53 21 | (-) 1333 | 0.018443 |
|
||
| 1 1 2 1 | 24 21 1 1 | 54 21 | (-) 1334 | -0.007140 |
|
||
| 1 1 2 1 | 28 21 1 1 | 58 21 | (-) 1338 | 0.006762 |
|
||
| 1 1 2 1 | 8 22 1 1 | 38 22 | (-) 1382 | 0.005105 |
|
||
| 1 1 2 1 | 10 22 1 1 | 40 22 | (-) 1384 | 0.005871 |
|
||
| 1 1 2 1 | 15 22 1 1 | 45 22 | (+) 1389 | -0.005911 |
|
||
| 1 1 2 1 | 15 22 1 1 | 45 22 | (-) 1389 | 0.006431 |
|
||
| 1 1 2 1 | 1 23 1 1 | 31 23 | (+) 1439 | 0.005685 |
|
||
| 1 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.007096 |
|
||
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | 0.008260 |
|
||
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.010011 |
|
||
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.009776 |
|
||
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011723 |
|
||
| 1 1 2 1 | 10 23 1 1 | 40 23 | (+) 1448 | 0.005475 |
|
||
| 1 1 2 1 | 10 23 1 1 | 40 23 | (-) 1448 | -0.006490 |
|
||
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009481 |
|
||
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.011147 |
|
||
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | 0.010797 |
|
||
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | -0.013010 |
|
||
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.010477 |
|
||
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.012329 |
|
||
| 1 1 2 1 | 16 23 1 1 | 46 23 | (+) 1454 | 0.005278 |
|
||
| 1 1 2 1 | 16 23 1 1 | 46 23 | (-) 1454 | -0.006920 |
|
||
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | 0.008280 |
|
||
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | -0.009844 |
|
||
| 1 1 2 1 | 18 23 1 1 | 48 23 | (+) 1456 | -0.009629 |
|
||
| 1 1 2 1 | 18 23 1 1 | 48 23 | (-) 1456 | 0.011742 |
|
||
| 4 1 3 1 | 6 24 1 1 | 64 24 | (-) 1536 | 0.005037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.004964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3670 % / 1.1208 %
|
||
|
||
||T1||/||T2|| : 8.1369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.324488 |
|
||
| 1 2 | 2 1 | 32 | | 0.783258 |
|
||
| 1 2 | 3 1 | 33 | | 0.374550 |
|
||
| 1 2 | 4 1 | 34 | | 0.226045 |
|
||
| 1 2 | 6 1 | 36 | | -0.244034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.026180 |
|
||
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.026700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024396
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8256
|
||
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 0.2817392062 7.6665137860
|
||
2 0.3471828334 9.4473254712
|
||
3 0.3632570940 9.8847283517
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.929251970211538
|
||
@@ 3 2 -106.863808342960922
|
||
@@ 3 3 -106.847734082384065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2857 %
|
||
|
||
Double Excitation Contribution : 4.7143 %
|
||
|
||
||T1||/||T2|| : 4.4958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.840293 |
|
||
| 1 3 | 2 1 | 38 | | 0.340930 |
|
||
| 1 3 | 3 1 | 39 | | -0.259532 |
|
||
| 1 3 | 4 1 | 40 | | 0.222828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.044856 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.048085 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.057282 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.052071 |
|
||
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.055026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.195229
|
||
|
||
Printed all double excitations greater than 0.043425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5197 %
|
||
|
||
Double Excitation Contribution : 4.4803 %
|
||
|
||
||T1||/||T2|| : 4.6174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.818412 |
|
||
| 3 1 | 2 2 | 17 | | -0.479763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.045055 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.046461 |
|
||
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.042526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.195468
|
||
|
||
Printed all double excitations greater than 0.042333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4703 %
|
||
|
||
Double Excitation Contribution : 4.5297 %
|
||
|
||
||T1||/||T2|| : 4.5909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | -0.282390 |
|
||
| 1 3 | 2 1 | 38 | | 0.800925 |
|
||
| 1 3 | 3 1 | 39 | | 0.368048 |
|
||
| 1 3 | 4 1 | 40 | | 0.203727 |
|
||
| 1 3 | 6 1 | 42 | | -0.217193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.044534 |
|
||
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.057524 |
|
||
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.043592 |
|
||
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.055204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195418
|
||
|
||
Printed all double excitations greater than 0.042566
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 16448
|
||
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 0.2785878040 7.5807597705
|
||
2 0.3448534886 9.3839407752
|
||
3 0.3599194897 9.7939075194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.932403372392017
|
||
@@ 3 2 -106.866137687749713
|
||
@@ 3 3 -106.851071686658699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3752 % / 1.1471 %
|
||
|
||
||T1||/||T2|| : 8.0430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.838173 |
|
||
| 1 3 | 2 1 | 38 | | 0.365644 |
|
||
| 1 3 | 3 1 | 39 | | -0.255041 |
|
||
| 1 3 | 4 1 | 40 | | 0.249650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.027815 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.024773 |
|
||
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.027187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4601 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4386 % / 1.1012 %
|
||
|
||
||T1||/||T2|| : 7.9963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.816288 |
|
||
| 3 1 | 2 2 | 17 | | -0.499622 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 66 | -0.009564 |
|
||
| 3 1 1 1 | 2 2 2 1 | 17 2 | (-) 81 | -0.009566 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 130 | 0.005361 |
|
||
| 3 1 1 1 | 9 3 2 1 | 24 3 | (-) 152 | 0.005833 |
|
||
| 3 1 1 1 | 14 21 1 1 | 14 21 | (-) 1294 | 0.006520 |
|
||
| 3 1 1 1 | 1 21 2 1 | 16 21 | (+) 1296 | 0.005910 |
|
||
| 3 1 1 1 | 1 21 2 1 | 16 21 | (-) 1296 | -0.008805 |
|
||
| 3 1 1 1 | 3 21 2 1 | 18 21 | (+) 1298 | 0.005884 |
|
||
| 3 1 1 1 | 3 21 2 1 | 18 21 | (-) 1298 | -0.009288 |
|
||
| 3 1 1 1 | 8 21 2 1 | 23 21 | (+) 1303 | 0.009884 |
|
||
| 3 1 1 1 | 8 21 2 1 | 23 21 | (-) 1303 | -0.011095 |
|
||
| 3 1 1 1 | 10 21 2 1 | 25 21 | (+) 1305 | 0.005526 |
|
||
| 3 1 1 1 | 10 21 2 1 | 25 21 | (-) 1305 | -0.006604 |
|
||
| 3 1 1 1 | 11 21 2 1 | 26 21 | (-) 1306 | -0.006661 |
|
||
| 3 1 1 1 | 13 21 2 1 | 28 21 | (+) 1308 | -0.006068 |
|
||
| 3 1 1 1 | 14 21 2 1 | 29 21 | (-) 1309 | 0.006662 |
|
||
| 3 1 1 1 | 3 22 1 1 | 3 22 | (-) 1347 | 0.010679 |
|
||
| 3 1 1 1 | 4 22 1 1 | 4 22 | (-) 1348 | -0.017548 |
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.022525 |
|
||
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | 0.018535 |
|
||
| 3 1 1 1 | 9 22 1 1 | 9 22 | (-) 1353 | 0.012184 |
|
||
| 3 1 1 1 | 10 22 1 1 | 10 22 | (-) 1354 | 0.014883 |
|
||
| 3 1 1 1 | 11 22 1 1 | 11 22 | (-) 1355 | -0.020991 |
|
||
| 3 1 1 1 | 13 22 1 1 | 13 22 | (-) 1357 | -0.006066 |
|
||
| 3 1 1 1 | 3 22 2 1 | 18 22 | (-) 1362 | 0.009591 |
|
||
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | 0.009720 |
|
||
| 3 1 1 1 | 4 22 2 1 | 19 22 | (-) 1363 | -0.017073 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | -0.017639 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.022548 |
|
||
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | -0.014320 |
|
||
| 3 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | 0.018542 |
|
||
| 3 1 1 1 | 9 22 2 1 | 24 22 | (+) 1368 | -0.009774 |
|
||
| 3 1 1 1 | 9 22 2 1 | 24 22 | (-) 1368 | 0.012365 |
|
||
| 3 1 1 1 | 10 22 2 1 | 25 22 | (+) 1369 | -0.012261 |
|
||
| 3 1 1 1 | 10 22 2 1 | 25 22 | (-) 1369 | 0.014964 |
|
||
| 3 1 1 1 | 11 22 2 1 | 26 22 | (+) 1370 | 0.017657 |
|
||
| 3 1 1 1 | 11 22 2 1 | 26 22 | (-) 1370 | -0.021050 |
|
||
| 3 1 1 1 | 13 22 2 1 | 28 22 | (+) 1372 | 0.005480 |
|
||
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1372 | -0.006066 |
|
||
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.011288 |
|
||
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1412 | -0.010029 |
|
||
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010451 |
|
||
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1417 | 0.006689 |
|
||
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1418 | 0.007967 |
|
||
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1419 | -0.011690 |
|
||
| 3 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006490 |
|
||
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011147 |
|
||
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | -0.013010 |
|
||
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012329 |
|
||
| 4 1 2 1 | 1 23 1 1 | 31 23 | (-) 1439 | -0.006920 |
|
||
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | -0.009844 |
|
||
| 4 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.011742 |
|
||
| 1 1 3 1 | 8 1 1 1 | 44 1 | (-) 44 | -0.008904 |
|
||
| 1 1 3 1 | 10 1 1 1 | 46 1 | (-) 46 | -0.006485 |
|
||
| 1 1 3 1 | 3 3 1 1 | 39 3 | (-) 167 | 0.005831 |
|
||
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | 0.005330 |
|
||
| 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.007067 |
|
||
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.020046 |
|
||
| 1 1 3 1 | 10 21 1 1 | 46 21 | (-) 1326 | 0.015977 |
|
||
| 1 1 3 1 | 12 21 1 1 | 48 21 | (-) 1328 | 0.008879 |
|
||
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.016455 |
|
||
| 1 1 3 1 | 15 21 1 1 | 51 21 | (-) 1331 | -0.013472 |
|
||
| 1 1 3 1 | 16 21 1 1 | 52 21 | (-) 1332 | -0.014075 |
|
||
| 1 1 3 1 | 17 21 1 1 | 53 21 | (-) 1333 | 0.018443 |
|
||
| 1 1 3 1 | 18 21 1 1 | 54 21 | (-) 1334 | -0.007140 |
|
||
| 1 1 3 1 | 22 21 1 1 | 58 21 | (-) 1338 | 0.006762 |
|
||
| 1 1 3 1 | 2 22 1 1 | 38 22 | (-) 1382 | 0.005105 |
|
||
| 1 1 3 1 | 4 22 1 1 | 40 22 | (-) 1384 | 0.005871 |
|
||
| 1 1 3 1 | 9 22 1 1 | 45 22 | (+) 1389 | -0.005911 |
|
||
| 1 1 3 1 | 9 22 1 1 | 45 22 | (-) 1389 | 0.006431 |
|
||
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.010293 |
|
||
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | 0.008255 |
|
||
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | -0.012779 |
|
||
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.007808 |
|
||
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.012440 |
|
||
| 1 1 3 1 | 10 23 1 1 | 46 23 | (+) 1454 | 0.005685 |
|
||
| 1 1 3 1 | 10 23 1 1 | 46 23 | (-) 1454 | -0.007096 |
|
||
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | 0.008260 |
|
||
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | -0.010011 |
|
||
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.009776 |
|
||
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.011723 |
|
||
| 1 1 3 1 | 13 24 1 1 | 49 24 | (-) 1521 | 0.005037 |
|
||
| 4 2 1 1 | 2 6 2 2 | 8 21 | (+) 6352 | -0.005475 |
|
||
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009481 |
|
||
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | -0.010797 |
|
||
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.010477 |
|
||
| 3 2 2 1 | 2 6 1 2 | 14 21 | (+) 6358 | -0.005278 |
|
||
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | -0.008280 |
|
||
| 3 2 2 1 | 4 6 1 2 | 16 21 | (+) 6360 | 0.009629 |
|
||
| 2 2 3 1 | 1 4 1 2 | 28 19 | (+) 6288 | 0.009253 |
|
||
| 2 2 3 1 | 2 4 1 2 | 29 19 | (+) 6289 | -0.015133 |
|
||
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | 0.019171 |
|
||
| 2 2 3 1 | 4 4 1 2 | 31 19 | (+) 6291 | 0.015634 |
|
||
| 2 2 3 1 | 7 4 1 2 | 34 19 | (+) 6294 | 0.009540 |
|
||
| 2 2 3 1 | 8 4 1 2 | 35 19 | (+) 6295 | 0.012211 |
|
||
| 2 2 3 1 | 9 4 1 2 | 36 19 | (+) 6296 | -0.017537 |
|
||
| 2 2 3 1 | 11 4 1 2 | 38 19 | (+) 6298 | -0.005378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.198454
|
||
|
||
|
||
Printed all double excitations greater than 0.004964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3670 % / 1.1208 %
|
||
|
||
||T1||/||T2|| : 8.1369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | -0.324488 |
|
||
| 1 3 | 2 1 | 38 | | 0.783258 |
|
||
| 1 3 | 3 1 | 39 | | 0.374550 |
|
||
| 1 3 | 4 1 | 40 | | 0.226045 |
|
||
| 1 3 | 6 1 | 42 | | -0.244034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.026180 |
|
||
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.026700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198507
|
||
|
||
|
||
Printed all double excitations greater than 0.024396
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7750
|
||
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 0.3470636076 9.4440811705
|
||
2 0.3484357593 9.4814193187
|
||
3 0.4287118175 11.6658419817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.863927568820984
|
||
@@ 4 2 -106.862555417081083
|
||
@@ 4 3 -106.782279358866631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2888 %
|
||
|
||
Double Excitation Contribution : 4.7112 %
|
||
|
||
||T1||/||T2|| : 4.4973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.581038 |
|
||
| 2 3 | 2 1 | 29 | | -0.335783 |
|
||
| 3 2 | 1 1 | 13 | | 0.581037 |
|
||
| 3 2 | 2 1 | 14 | | -0.335782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013417 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013417 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014545 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014415 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014415 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014545 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019077 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.026866 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.038371 |
|
||
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.009271 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.017610 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.022749 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021172 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010375 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.016592 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.020588 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 31 | 5359 | -0.009246 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.022540 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.017775 |
|
||
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | -0.009345 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.016388 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.013619 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016049 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.018894 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026873 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032858 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.027096 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015509 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.020670 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.029629 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.011327 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | 0.010816 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.010136 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | 0.011483 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.012616 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.017898 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.018653 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018027 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.013422 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.015567 |
|
||
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008883 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011728 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.012529 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017074 |
|
||
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010112 |
|
||
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.008883 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.011728 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.012529 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.017074 |
|
||
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.010112 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.020313 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.032189 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.040188 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.033801 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | -0.009448 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013588 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.020301 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.022540 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017775 |
|
||
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.009345 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016388 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.013619 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016049 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.032189 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.040188 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.033801 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019077 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.026866 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038371 |
|
||
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009271 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.011327 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.010816 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010136 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013588 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.020301 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.022749 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021172 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010375 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.016592 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.020588 |
|
||
| 4 2 1 2 | 6 6 1 1 | 6 62 | 6664 | -0.009246 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018894 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017610 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009448 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011483 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026873 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032858 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.027096 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015509 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.020670 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029629 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.020313 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012616 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017898 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.018653 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018027 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013423 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.195232
|
||
|
||
Printed all double excitations greater than 0.008682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5261 %
|
||
|
||
Double Excitation Contribution : 4.4739 %
|
||
|
||
||T1||/||T2|| : 4.6208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.583070 |
|
||
| 2 3 | 2 1 | 29 | | -0.334202 |
|
||
| 3 2 | 1 1 | 13 | | -0.583068 |
|
||
| 3 2 | 2 1 | 14 | | 0.334201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013470 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013471 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014619 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014619 |
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.008536 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.008536 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014619 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | -0.008536 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014619 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | -0.008536 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019032 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.026748 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.038334 |
|
||
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.009254 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.017399 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.021347 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.020138 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.010130 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.016201 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.020220 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.022646 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.017829 |
|
||
| 3 1 2 1 | 8 26 1 1 | 20 26 | 5166 | 0.009380 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.016453 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.013672 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016114 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.018966 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.026653 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.032768 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.027052 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.015552 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.020762 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.029800 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.011313 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.010771 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.010117 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.011461 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012143 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.017210 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.018267 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.017608 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.013407 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.015635 |
|
||
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.008842 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.011747 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.012533 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.017126 |
|
||
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.010135 |
|
||
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.008842 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.011747 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.012533 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.017126 |
|
||
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.010135 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.017399 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030533 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.039599 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.033316 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.009394 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.017210 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.022646 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.017829 |
|
||
| 4 2 1 2 | 2 1 2 1 | 8 57 | 6456 | -0.009380 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.016453 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.013672 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.016114 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030533 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.039599 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.033316 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.019032 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.026748 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.038334 |
|
||
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.009254 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.011313 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | 0.010771 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.010117 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017210 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.021347 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.020138 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010130 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.016201 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.020220 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.018966 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.017399 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | -0.009394 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | 0.011461 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026653 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032768 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.027052 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.015552 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.020762 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.029800 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.017399 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.012143 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.017210 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.018267 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.017608 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.013407 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.015635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.195475
|
||
|
||
Printed all double excitations greater than 0.008461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3908 %
|
||
|
||
Double Excitation Contribution : 4.6092 %
|
||
|
||
||T1||/||T2|| : 4.5492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.358867 |
|
||
| 2 3 | 2 1 | 29 | | 0.563997 |
|
||
| 3 2 | 1 1 | 13 | | 0.358826 |
|
||
| 3 2 | 2 1 | 14 | | 0.563933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013014 |
|
||
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013015 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.008843 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.008956 |
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014154 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.013981 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.008957 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.013983 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.008844 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014155 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.012285 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.015779 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.025027 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.010693 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.037927 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.034386 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.017948 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.027021 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.036350 |
|
||
| 4 1 1 1 | 3 1 2 2 | 9 29 | 5281 | 0.008883 |
|
||
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.012559 |
|
||
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.010007 |
|
||
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.012177 |
|
||
| 4 1 1 1 | 4 5 2 2 | 10 33 | 5450 | 0.009325 |
|
||
| 4 1 1 1 | 5 5 2 2 | 11 33 | 5451 | -0.008896 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.015383 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.010562 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.009716 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010285 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.010828 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.011390 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.013029 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.020561 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.014238 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.009923 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.011579 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.019572 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.020715 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.017745 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016509 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.011666 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.015015 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.019048 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.012986 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.028869 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.030538 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.028473 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.014398 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.021338 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.027813 |
|
||
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.012223 |
|
||
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.011328 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.010958 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.010957 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012469 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.017222 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.025244 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.019143 |
|
||
| 2 1 3 1 | 3 27 1 1 | 30 27 | 5218 | -0.008600 |
|
||
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.011192 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.012310 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.016450 |
|
||
| 2 1 3 1 | 14 27 1 1 | 41 27 | 5229 | 0.010246 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.016478 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.033363 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.015385 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.010564 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.009717 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010286 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.010830 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.017224 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.025247 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.019146 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.012286 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.015781 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.025030 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.020718 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.017747 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016511 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.016480 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.033366 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.037932 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.034390 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.017950 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.027024 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.036354 |
|
||
| 4 2 1 2 | 6 4 2 1 | 12 60 | 6586 | 0.008884 |
|
||
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.012559 |
|
||
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.010008 |
|
||
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.012178 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.011391 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010694 |
|
||
| 3 2 2 2 | 6 2 1 1 | 18 58 | 6508 | -0.008601 |
|
||
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.011193 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.012311 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.016452 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.011667 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.015017 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.019050 |
|
||
| 3 2 2 2 | 1 8 1 1 | 13 64 | 6755 | 0.009326 |
|
||
| 3 2 2 2 | 2 8 1 1 | 14 64 | 6756 | -0.008897 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.013030 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.020563 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.014240 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.009924 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.011580 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.019574 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.012470 |
|
||
| 2 2 3 2 | 2 2 1 1 | 29 58 | 6519 | 0.010247 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.012988 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.028872 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.030542 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.028477 |
|
||
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.014400 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.021341 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.027816 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.012224 |
|
||
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.011329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.195336
|
||
|
||
Printed all double excitations greater than 0.008588
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 15458
|
||
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 0.3433254423 9.3423605189
|
||
2 0.3479025447 9.4669098117
|
||
3 0.4267139784 11.6114780135
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.867665734100470
|
||
@@ 4 2 -106.863088631669996
|
||
@@ 4 3 -106.784277197998875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3168 % / 1.0950 %
|
||
|
||
||T1||/||T2|| : 8.3566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.575665 |
|
||
| 2 3 | 2 1 | 29 | | -0.354692 |
|
||
| 3 2 | 1 1 | 13 | | 0.575663 |
|
||
| 3 2 | 2 1 | 14 | | -0.354692 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006637 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006637 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007095 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007207 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007207 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007095 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009411 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.013265 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.018998 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.006770 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.011251 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010523 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005427 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008660 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.010906 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.009518 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.011201 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007722 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008846 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.007085 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.008156 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005388 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006739 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006561 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.007960 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008007 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.009395 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.006814 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012096 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012200 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015736 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.009958 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013026 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006387 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007627 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.008196 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.010160 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.012016 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.014630 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.005100 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.006071 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.004882 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.005781 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.005407 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005237 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006129 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007211 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.005622 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008886 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005444 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008742 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.005562 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.006922 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.006627 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008191 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005806 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.004825 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006199 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.004983 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008458 |
|
||
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005014 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.005806 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.004825 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006199 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.004983 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008458 |
|
||
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005014 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.008489 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014949 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019467 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.016424 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005003 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008883 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009518 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011201 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007722 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008846 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007085 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008156 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005388 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006739 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006561 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.007960 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014949 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019467 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.016424 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009411 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013265 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.018998 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.005100 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.006071 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.004882 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005781 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005407 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008883 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011251 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010523 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005427 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008660 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010906 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008007 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.009395 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.006770 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005003 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005237 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006129 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012096 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.015736 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013026 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007627 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.010160 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014631 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008489 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.006814 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007211 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008886 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008742 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006922 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008191 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012200 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005622 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.009958 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005444 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006387 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008196 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005562 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012016 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.004753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3311 % / 1.1605 %
|
||
|
||
||T1||/||T2|| : 8.1265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.590466 |
|
||
| 2 3 | 2 1 | 29 | | -0.340963 |
|
||
| 3 2 | 1 1 | 13 | | -0.590465 |
|
||
| 3 2 | 2 1 | 14 | | 0.340962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006832 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006832 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007314 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007314 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007314 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007314 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009701 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.013680 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.019553 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.007064 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.011449 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010605 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005289 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008470 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.010561 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.009732 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.011471 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007896 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.009041 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.007230 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.008336 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005530 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006920 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006727 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008157 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.008184 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.009606 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007321 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012555 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012907 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016240 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010514 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.013389 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006767 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007814 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.008598 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.010363 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012527 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.014937 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.005774 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.005530 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.005172 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.005001 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.005853 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007219 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.005702 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008648 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005608 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008590 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.005684 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.006610 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.006568 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.007726 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005960 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.004951 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006368 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005107 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008672 |
|
||
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005135 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005960 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.004951 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006368 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005107 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008672 |
|
||
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005135 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010210 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.016234 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020346 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.017130 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006721 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.010049 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.009732 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.011471 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007896 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009041 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.007230 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.008336 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005530 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006920 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006727 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008157 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016234 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020346 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.017130 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.009701 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.013680 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.019553 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005774 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.005530 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.005172 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006721 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010049 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.011449 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010605 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005289 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.008470 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.010561 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008184 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.009606 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007064 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005001 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005853 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012555 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.016240 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013389 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.007814 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.010363 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.014937 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010210 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007321 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007219 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.008648 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008590 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.006610 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.007726 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.012907 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.005702 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010514 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005608 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.006767 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.008598 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.005684 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012527 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.006568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
|
||
Printed all single excitations greater than 0.198503
|
||
|
||
|
||
Printed all double excitations greater than 0.004885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3624 % / 1.1360 %
|
||
|
||
||T1||/||T2|| : 8.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.386774 |
|
||
| 2 3 | 2 1 | 29 | | 0.554990 |
|
||
| 3 2 | 1 1 | 13 | | 0.386779 |
|
||
| 3 2 | 2 1 | 14 | | 0.555000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006391 |
|
||
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006391 |
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.006825 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.006971 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.006970 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.006825 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.006624 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.008617 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013447 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.018522 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.015907 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008802 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.013130 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.017876 |
|
||
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005106 |
|
||
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.005104 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.007084 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.008206 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.005058 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.005694 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.005233 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005472 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.005796 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.005192 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006135 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013434 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.009054 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009974 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011153 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.008606 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.008438 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.005364 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.005207 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.006407 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008768 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010530 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008691 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010254 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007438 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.008772 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007081 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008159 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.005755 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006033 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007410 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.007990 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.009412 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.008546 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.010812 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.012095 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.014858 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.007761 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012818 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005987 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.007034 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008182 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.010283 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.011080 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.013652 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.005891 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.005891 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005729 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.010911 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013653 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.010930 |
|
||
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.005517 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006026 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008100 |
|
||
| 2 1 3 1 | 14 27 1 1 | 41 27 | (-) 5229 | -0.005037 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009768 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013678 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.007084 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.008206 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.005058 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.005694 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.005233 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005472 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.005796 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.010911 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.013653 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010930 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.006624 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.008617 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013447 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008691 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010254 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007438 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008772 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007081 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008159 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.009768 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.013678 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.018522 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.015907 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008802 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.013130 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.017876 |
|
||
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005106 |
|
||
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.005104 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.005192 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006134 |
|
||
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.005517 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006026 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008100 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.005755 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006032 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.007410 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.007989 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.009412 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.009054 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.011153 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008438 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.005364 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.006407 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010530 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005729 |
|
||
| 2 2 3 2 | 2 2 1 1 | 29 58 | (-) 6519 | -0.005037 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013434 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.008545 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.010812 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.014858 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012818 |
|
||
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.007034 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.010283 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.013652 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.009974 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.012095 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.008606 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.007760 |
|
||
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005987 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.005207 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008182 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008768 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.011080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.004896
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 86
|
||
Number of t2 amplitudes : 8804
|
||
Total number of amplitudes in ccsd : 8890
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -107.2109911763786982
|
||
Iter. 1: Coupled cluster CC3 energy : -107.2194541300436725
|
||
Iter. 2: Coupled cluster CC3 energy : -107.2189533226249836
|
||
Iter. 3: Coupled cluster CC3 energy : -107.2190500354980855
|
||
Iter. 4: Coupled cluster CC3 energy : -107.2191020483836894
|
||
Iter. 5: Coupled cluster CC3 energy : -107.2191054885040558
|
||
Iter. 6: Coupled cluster CC3 energy : -107.2191011834331960
|
||
Iter. 7: Coupled cluster CC3 energy : -107.2191015225152313
|
||
Iter. 8: Coupled cluster CC3 energy : -107.2191018479408910
|
||
Iter. 9: Coupled cluster CC3 energy : -107.2191017750371884
|
||
Iter. 10: Coupled cluster CC3 energy : -107.2191017970424127
|
||
Iter. 11: Coupled cluster CC3 energy : -107.2191018011371852
|
||
|
||
CC3 energy converged to within 0.10D-07 is -107.219101801137
|
||
Final 2-norm of the CC vector function: 3.18553955D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.9376722459
|
||
|
||
Total RSTAR energy: -107.2109911764
|
||
|
||
Total CC3 energy: -107.2191018011
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 8890
|
||
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= 0.360380
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2763992255 7.5212055214
|
||
2 0.3471257382 9.4457718325
|
||
3 0.3585892149 9.7577089011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.942702575600933
|
||
@@ 1 2 -106.871976062892671
|
||
@@ 1 3 -106.860512586204493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4983 %
|
||
|
||
Double Excitation Contribution : 8.5017 %
|
||
|
||
||T1||/||T2|| : 3.2806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.819866 |
|
||
| 1 1 | 2 2 | 30 | | 0.328937 |
|
||
| 1 1 | 3 2 | 31 | | -0.270618 |
|
||
| 1 1 | 4 2 | 32 | | 0.213827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061278 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.068025 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.074054 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.064192 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.068025 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.074054 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.064192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.191310
|
||
|
||
Printed all double excitations greater than 0.058315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7207 %
|
||
|
||
Double Excitation Contribution : 7.2793 %
|
||
|
||
||T1||/||T2|| : 3.5690
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | -0.571972 |
|
||
| 2 2 | 2 1 | 58 | | 0.332886 |
|
||
| 3 3 | 1 1 | 72 | | 0.571972 |
|
||
| 3 3 | 2 1 | 73 | | -0.332886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063456 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060419 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063456 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0071 %
|
||
|
||
Double Excitation Contribution : 7.9929 %
|
||
|
||
||T1||/||T2|| : 3.3928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.215410 |
|
||
| 1 1 | 2 2 | 30 | | -0.621975 |
|
||
| 1 1 | 3 2 | 31 | | -0.287669 |
|
||
| 1 1 | 6 2 | 34 | | 0.192420 |
|
||
| 2 2 | 1 1 | 57 | | 0.373508 |
|
||
| 3 3 | 1 1 | 72 | | 0.373508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.014810 |
|
||
| 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.013139 |
|
||
| 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.018144 |
|
||
| 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.016449 |
|
||
| 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.018970 |
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.016932 |
|
||
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.013061 |
|
||
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.012166 |
|
||
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011460 |
|
||
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.015583 |
|
||
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.015611 |
|
||
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.013749 |
|
||
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.053926 |
|
||
| 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.032399 |
|
||
| 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.018939 |
|
||
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.030020 |
|
||
| 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.027619 |
|
||
| 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.025588 |
|
||
| 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.029656 |
|
||
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.025337 |
|
||
| 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.015753 |
|
||
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.014921 |
|
||
| 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.011678 |
|
||
| 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.011792 |
|
||
| 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.014414 |
|
||
| 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.014487 |
|
||
| 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.015516 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011684 |
|
||
| 2 1 2 1 | 1 1 1 2 | 57 29 | 1625 | -0.012491 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.019309 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.020053 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.017841 |
|
||
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.012117 |
|
||
| 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.022795 |
|
||
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.043219 |
|
||
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055636 |
|
||
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.040963 |
|
||
| 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.023868 |
|
||
| 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.026292 |
|
||
| 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.038116 |
|
||
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.020901 |
|
||
| 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.025065 |
|
||
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.020253 |
|
||
| 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.012973 |
|
||
| 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.017048 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.015541 |
|
||
| 2 1 2 1 | 2 4 1 2 | 58 32 | 1685 | -0.014717 |
|
||
| 2 1 2 1 | 3 4 1 2 | 59 32 | 1743 | 0.012092 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.016592 |
|
||
| 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.012556 |
|
||
| 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.012758 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.016571 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.013181 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.011987 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.013064 |
|
||
| 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.015516 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011684 |
|
||
| 3 1 3 1 | 1 1 1 2 | 72 29 | 2585 | -0.012491 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.019309 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.020053 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.017841 |
|
||
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.012117 |
|
||
| 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.022795 |
|
||
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.043219 |
|
||
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055636 |
|
||
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.040963 |
|
||
| 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.023868 |
|
||
| 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.026292 |
|
||
| 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.038116 |
|
||
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.020901 |
|
||
| 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.025065 |
|
||
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.020253 |
|
||
| 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.012973 |
|
||
| 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.017048 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.015541 |
|
||
| 3 1 3 1 | 2 4 1 2 | 73 32 | 2660 | -0.014717 |
|
||
| 3 1 3 1 | 3 4 1 2 | 74 32 | 2733 | 0.012092 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.016592 |
|
||
| 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.012556 |
|
||
| 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.012758 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.016571 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.013181 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.011987 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.013064 |
|
||
| 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.019664 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.039676 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.038429 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.031176 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.014174 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.020079 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.026867 |
|
||
| 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.014050 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.017945 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.016459 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.036095 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.035593 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.033325 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.026461 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.011627 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.015697 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.020831 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.035593 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.024928 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.014959 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.013919 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.033325 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.014959 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.026461 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.013919 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.011627 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.015697 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.020831 |
|
||
| 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.019664 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.039676 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.038429 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.031176 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.014174 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.020079 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.026867 |
|
||
| 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.014050 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.017945 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.016459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.191841
|
||
|
||
Printed all double excitations greater than 0.011309
|
||
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= 0.358589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276403 7.521310
|
||
2 0.347127 9.445805
|
||
3 0.358591 9.757764
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.860510574768043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5213 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5041 %
|
||
|
||
Double Excitation Contribution : 8.4959 %
|
||
|
||
||T1||/||T2|| : 3.2818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.819892 |
|
||
| 1 1 | 2 2 | 30 | | 0.328963 |
|
||
| 1 1 | 3 2 | 31 | | -0.270614 |
|
||
| 1 1 | 4 2 | 32 | | 0.213830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061249 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067985 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.074021 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.064166 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067985 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.074021 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.064166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.191316
|
||
|
||
Printed all double excitations greater than 0.058296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7243 %
|
||
|
||
Double Excitation Contribution : 7.2757 %
|
||
|
||
||T1||/||T2|| : 3.5699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | -0.571998 |
|
||
| 2 2 | 2 1 | 58 | | 0.332866 |
|
||
| 3 3 | 1 1 | 72 | | 0.571998 |
|
||
| 3 3 | 2 1 | 73 | | -0.332866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063431 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060402 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063431 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9441
|
||
|
||
Printed all single excitations greater than 0.192587
|
||
|
||
Printed all double excitations greater than 0.053947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0119 %
|
||
|
||
Double Excitation Contribution : 7.9881 %
|
||
|
||
||T1||/||T2|| : 3.3939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.215427 |
|
||
| 1 1 | 2 2 | 30 | | -0.621988 |
|
||
| 1 1 | 3 2 | 31 | | -0.287700 |
|
||
| 1 1 | 6 2 | 34 | | 0.192414 |
|
||
| 2 2 | 1 1 | 57 | | 0.373513 |
|
||
| 3 3 | 1 1 | 72 | | 0.373513 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 16 2 2 1 | 44 2 | 948 | -0.014809 |
|
||
| 1 1 1 1 | 2 4 2 1 | 30 4 | 439 | 0.013136 |
|
||
| 1 1 1 1 | 2 6 2 1 | 30 6 | 441 | -0.018140 |
|
||
| 1 1 1 1 | 2 8 2 1 | 30 8 | 443 | -0.016446 |
|
||
| 1 1 1 1 | 2 13 2 1 | 30 13 | 448 | -0.018966 |
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.016924 |
|
||
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.013055 |
|
||
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.012164 |
|
||
| 1 1 1 1 | 15 1 2 2 | 43 29 | 932 | -0.011459 |
|
||
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.015573 |
|
||
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.015603 |
|
||
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | -0.013742 |
|
||
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.053904 |
|
||
| 1 1 1 1 | 8 2 2 2 | 36 30 | 660 | 0.032388 |
|
||
| 1 1 1 1 | 10 2 2 2 | 38 30 | 733 | 0.018934 |
|
||
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.030013 |
|
||
| 1 1 1 1 | 13 2 2 2 | 41 30 | 850 | -0.027615 |
|
||
| 1 1 1 1 | 14 2 2 2 | 42 30 | 891 | -0.025583 |
|
||
| 1 1 1 1 | 15 2 2 2 | 43 30 | 933 | 0.029653 |
|
||
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.025328 |
|
||
| 1 1 1 1 | 8 3 2 2 | 36 31 | 661 | 0.015748 |
|
||
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.014919 |
|
||
| 1 1 1 1 | 13 3 2 2 | 41 31 | 851 | -0.011677 |
|
||
| 1 1 1 1 | 14 3 2 2 | 42 31 | 892 | -0.011791 |
|
||
| 1 1 1 1 | 15 3 2 2 | 43 31 | 934 | 0.014412 |
|
||
| 1 1 1 1 | 6 6 2 2 | 34 34 | 595 | 0.014483 |
|
||
| 2 1 2 1 | 10 2 1 1 | 66 2 | 2147 | -0.015515 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | 1609 | 0.011683 |
|
||
| 2 1 2 1 | 1 1 1 2 | 57 29 | 1625 | -0.012482 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.019297 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.020043 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.017834 |
|
||
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.012116 |
|
||
| 2 1 2 1 | 1 2 1 2 | 57 30 | 1626 | 0.022780 |
|
||
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | -0.043195 |
|
||
| 2 1 2 1 | 3 2 1 2 | 59 30 | 1741 | 0.055612 |
|
||
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.040947 |
|
||
| 2 1 2 1 | 7 2 1 2 | 63 30 | 1983 | 0.023864 |
|
||
| 2 1 2 1 | 8 2 1 2 | 64 30 | 2046 | 0.026286 |
|
||
| 2 1 2 1 | 9 2 1 2 | 65 30 | 2110 | -0.038111 |
|
||
| 2 1 2 1 | 2 3 1 2 | 58 31 | 1684 | -0.020892 |
|
||
| 2 1 2 1 | 3 3 1 2 | 59 31 | 1742 | 0.025057 |
|
||
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.020247 |
|
||
| 2 1 2 1 | 8 3 1 2 | 64 31 | 2047 | 0.012971 |
|
||
| 2 1 2 1 | 9 3 1 2 | 65 31 | 2111 | -0.017046 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | 1628 | 0.015533 |
|
||
| 2 1 2 1 | 2 4 1 2 | 58 32 | 1685 | -0.014709 |
|
||
| 2 1 2 1 | 3 4 1 2 | 59 32 | 1743 | 0.012086 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | 1630 | 0.016584 |
|
||
| 2 1 2 1 | 3 6 1 2 | 59 34 | 1745 | -0.012553 |
|
||
| 2 1 2 1 | 9 6 1 2 | 65 34 | 2114 | 0.012758 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | 1632 | -0.016568 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | 1636 | 0.013178 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | 1638 | 0.011987 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | 1639 | -0.013065 |
|
||
| 3 1 3 1 | 10 2 1 1 | 81 2 | 3242 | -0.015515 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | 2569 | 0.011683 |
|
||
| 3 1 3 1 | 1 1 1 2 | 72 29 | 2585 | -0.012482 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.019297 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.020043 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.017834 |
|
||
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.012116 |
|
||
| 3 1 3 1 | 1 2 1 2 | 72 30 | 2586 | 0.022780 |
|
||
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | -0.043195 |
|
||
| 3 1 3 1 | 3 2 1 2 | 74 30 | 2731 | 0.055612 |
|
||
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.040947 |
|
||
| 3 1 3 1 | 7 2 1 2 | 78 30 | 3033 | 0.023864 |
|
||
| 3 1 3 1 | 8 2 1 2 | 79 30 | 3111 | 0.026286 |
|
||
| 3 1 3 1 | 9 2 1 2 | 80 30 | 3190 | -0.038111 |
|
||
| 3 1 3 1 | 2 3 1 2 | 73 31 | 2659 | -0.020892 |
|
||
| 3 1 3 1 | 3 3 1 2 | 74 31 | 2732 | 0.025057 |
|
||
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.020247 |
|
||
| 3 1 3 1 | 8 3 1 2 | 79 31 | 3112 | 0.012971 |
|
||
| 3 1 3 1 | 9 3 1 2 | 80 31 | 3191 | -0.017046 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | 2588 | 0.015533 |
|
||
| 3 1 3 1 | 2 4 1 2 | 73 32 | 2660 | -0.014709 |
|
||
| 3 1 3 1 | 3 4 1 2 | 74 32 | 2733 | 0.012086 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | 2590 | 0.016584 |
|
||
| 3 1 3 1 | 3 6 1 2 | 74 34 | 2735 | -0.012553 |
|
||
| 3 1 3 1 | 9 6 1 2 | 80 34 | 3194 | 0.012758 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | 2592 | -0.016568 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | 2596 | 0.013178 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | 2598 | 0.011987 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | 2599 | -0.013065 |
|
||
| 2 2 2 2 | 1 1 1 1 | 57 57 | 1653 | -0.019655 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.039660 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | -0.038417 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | 1827 | -0.031168 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | 2010 | -0.014173 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | 2073 | -0.020077 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.026866 |
|
||
| 2 2 2 2 | 2 2 1 1 | 58 58 | 1711 | -0.014045 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | 1769 | 0.017941 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | 1828 | 0.016455 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.036075 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | 2685 | 0.035576 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | -0.033313 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | 2832 | -0.026451 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | 3060 | -0.011626 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | 3138 | -0.015695 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | 3217 | 0.020830 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | 2614 | 0.035576 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | 2686 | -0.024917 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | 2759 | 0.014954 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | 2833 | 0.013915 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.033313 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | 2687 | 0.014954 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | 2616 | -0.026451 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | 2688 | 0.013915 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | 2619 | -0.011626 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | 2620 | -0.015695 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | 2621 | 0.020830 |
|
||
| 3 3 3 3 | 1 1 1 1 | 72 72 | 2628 | -0.019655 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.039660 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.038417 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | 2847 | -0.031168 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | 3075 | -0.014173 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | 3153 | -0.020077 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.026866 |
|
||
| 3 3 3 3 | 2 2 1 1 | 73 73 | 2701 | -0.014045 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | 2774 | 0.017941 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | 2848 | 0.016455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
Printed all single excitations greater than 0.191846
|
||
|
||
Printed all double excitations greater than 0.011305
|
||
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= 0.347127
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276420 7.521779
|
||
2 0.347125 9.445743
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.871977118391598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5412 %
|
||
|
||
Double Excitation Contribution : 8.4588 %
|
||
|
||
||T1||/||T2|| : 3.2897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.820069 |
|
||
| 1 1 | 2 2 | 30 | | 0.329017 |
|
||
| 1 1 | 3 2 | 31 | | -0.270657 |
|
||
| 1 1 | 4 2 | 32 | | 0.213869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.061073 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067696 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.073777 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.063988 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067696 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.073777 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.063988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.191354
|
||
|
||
Printed all double excitations greater than 0.058168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7451 %
|
||
|
||
Double Excitation Contribution : 7.2549 %
|
||
|
||
||T1||/||T2|| : 3.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | -0.572096 |
|
||
| 2 2 | 2 1 | 58 | | 0.332858 |
|
||
| 3 3 | 1 1 | 72 | | 0.572096 |
|
||
| 3 3 | 2 1 | 73 | | -0.332858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.063272 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.060293 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.063272 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.060293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9442
|
||
|
||
Printed all single excitations greater than 0.192609
|
||
|
||
Printed all double excitations greater than 0.053870
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276552 7.525363
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.276552
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.276552 7.525372
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.942549466503422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7540 %
|
||
|
||
Double Excitation Contribution : 8.2460 %
|
||
|
||
||T1||/||T2|| : 3.3357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.820904 |
|
||
| 1 1 | 2 2 | 30 | | 0.329654 |
|
||
| 1 1 | 3 2 | 31 | | -0.270719 |
|
||
| 1 1 | 4 2 | 32 | | 0.214406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.060043 |
|
||
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066025 |
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | -0.072374 |
|
||
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.062935 |
|
||
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066025 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | -0.072374 |
|
||
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.062935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.191577
|
||
|
||
Printed all double excitations greater than 0.057432
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17694
|
||
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= 0.343327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2750789198 7.4852781758
|
||
2 0.3383071995 9.2058071875
|
||
3 0.3441229896 9.3640628864
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.944022881299333
|
||
@@ 1 2 -106.880794601603569
|
||
@@ 1 3 -106.874978811504519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6217 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1758 % / 2.2025 %
|
||
|
||
||T1||/||T2|| : 5.3480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.835120 |
|
||
| 1 1 | 2 2 | 30 | | 0.345883 |
|
||
| 1 1 | 3 2 | 31 | | -0.274764 |
|
||
| 1 1 | 4 2 | 32 | | 0.230006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037592 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196593
|
||
|
||
|
||
Printed all double excitations greater than 0.036760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9558 % / 1.2809 %
|
||
|
||
||T1||/||T2|| : 6.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.552045 |
|
||
| 2 2 | 2 1 | 58 | | -0.365278 |
|
||
| 3 3 | 1 1 | 72 | | 0.552045 |
|
||
| 3 3 | 2 1 | 73 | | -0.365278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006540 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006668 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008585 |
|
||
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006329 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006325 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006636 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015577 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016180 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009148 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008415 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011184 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011692 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007402 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007669 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008829 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009679 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006312 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006634 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006225 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007492 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007398 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008714 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008629 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009778 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006164 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006788 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006540 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006668 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008585 |
|
||
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006329 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006325 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006636 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015577 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016180 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009148 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008415 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011184 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011692 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007402 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007669 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008829 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009679 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006312 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006634 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006225 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007492 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007398 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008714 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008629 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009778 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006164 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006788 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013677 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023323 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019316 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010338 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014645 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019775 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011150 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010301 |
|
||
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006324 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009893 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011963 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024190 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025805 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012134 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023256 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020271 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018466 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016357 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007574 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008517 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010186 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011532 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013008 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015388 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025805 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012134 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023477 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015750 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009538 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014719 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008736 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007602 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007893 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007636 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009080 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023256 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020271 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015750 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009538 |
|
||
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009344 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018466 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016357 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014719 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008736 |
|
||
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007608 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007574 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008517 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010186 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011532 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007602 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007893 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013008 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015388 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007636 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009080 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013677 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023323 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019316 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010338 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014645 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019775 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011150 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010301 |
|
||
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006324 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009893 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011963 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006721 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006721 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.197751
|
||
|
||
|
||
Printed all double excitations greater than 0.005982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5742 % / 1.8404 %
|
||
|
||
||T1||/||T2|| : 6.3572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.573585 |
|
||
| 2 2 | 2 1 | 58 | | -0.352207 |
|
||
| 3 3 | 1 1 | 72 | | -0.573585 |
|
||
| 3 3 | 2 1 | 73 | | 0.352207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007038 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007162 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009062 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006491 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006842 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015790 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017566 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008046 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.009034 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011319 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012343 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006812 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007692 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009109 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010180 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006585 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006472 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007897 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007612 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009116 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008818 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010233 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006667 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007038 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007162 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009062 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006491 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006842 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.015790 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.017566 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.008046 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.009034 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.011319 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012343 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006812 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007692 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009109 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010180 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006585 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006472 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007897 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007612 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009116 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008818 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010233 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006667 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014894 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024931 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020526 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010882 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015375 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020709 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011393 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010386 |
|
||
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006278 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009793 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011713 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.026997 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012234 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.028639 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019825 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026413 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.015625 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.021281 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007976 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009047 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010337 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012516 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013561 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016182 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.012234 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.028639 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024943 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008845 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.016792 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008090 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015722 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006966 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008519 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007402 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008865 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.019825 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026413 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.008845 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.016792 |
|
||
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.009370 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015625 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.021281 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.008090 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015722 |
|
||
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007740 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.007976 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009047 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010337 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012516 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006966 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008519 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013561 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016182 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007402 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008865 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014894 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.024931 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.020526 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010882 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.015375 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020709 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011393 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.010386 |
|
||
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.006278 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.009793 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011713 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007005 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007641 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007531 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007005 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007531 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.197571
|
||
|
||
|
||
Printed all double excitations greater than 0.006216
|
||
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= 0.344123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275088 7.485534
|
||
2 0.338313 9.205975
|
||
3 0.344129 9.364234
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.874972514570572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6217 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1758 % / 2.2025 %
|
||
|
||
||T1||/||T2|| : 5.3480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.835120 |
|
||
| 1 1 | 2 2 | 30 | | 0.345883 |
|
||
| 1 1 | 3 2 | 31 | | -0.274765 |
|
||
| 1 1 | 4 2 | 32 | | 0.230006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037592 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196593
|
||
|
||
|
||
Printed all double excitations greater than 0.036760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9558 % / 1.2809 %
|
||
|
||
||T1||/||T2|| : 6.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.552045 |
|
||
| 2 2 | 2 1 | 58 | | -0.365278 |
|
||
| 3 3 | 1 1 | 72 | | 0.552045 |
|
||
| 3 3 | 2 1 | 73 | | -0.365278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006540 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006668 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008585 |
|
||
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006329 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006325 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006636 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015577 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016180 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009148 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008415 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011184 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011692 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007402 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007670 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008829 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009679 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006312 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006634 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006225 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007492 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007398 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008714 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008629 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009778 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006164 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006788 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006540 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006668 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008585 |
|
||
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006329 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006325 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006636 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015577 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016180 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009148 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008415 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011184 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011692 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007402 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007670 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008829 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009679 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006312 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006634 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006225 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007492 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007398 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008714 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008629 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009778 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006164 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006788 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013677 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023323 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019316 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010338 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014645 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019775 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011150 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010301 |
|
||
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006324 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009893 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011963 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024190 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025805 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012134 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023256 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020271 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018466 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016357 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007574 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008517 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010186 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011532 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013008 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015388 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025805 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012134 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023477 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015750 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009538 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014719 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008736 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007602 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007893 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007636 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009080 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023256 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020271 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015750 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009538 |
|
||
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009344 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018466 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016357 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014719 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008736 |
|
||
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007608 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007574 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008517 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010186 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011532 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007602 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007893 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013008 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015388 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007636 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009080 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013677 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023323 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019316 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010338 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014645 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019775 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011150 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010301 |
|
||
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006324 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009893 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011963 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006721 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006721 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.197751
|
||
|
||
|
||
Printed all double excitations greater than 0.005982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5742 % / 1.8404 %
|
||
|
||
||T1||/||T2|| : 6.3572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.573585 |
|
||
| 2 2 | 2 1 | 58 | | -0.352207 |
|
||
| 3 3 | 1 1 | 72 | | -0.573585 |
|
||
| 3 3 | 2 1 | 73 | | 0.352207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007038 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.007162 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009062 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006491 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006842 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015790 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.017566 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.008046 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.009034 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011319 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012343 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.006812 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007692 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.009109 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.010180 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006585 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006472 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007897 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007612 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.009116 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008818 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010233 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006667 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.007038 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.007162 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009062 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.006491 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.006842 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.015790 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.017566 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | 0.008046 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | -0.009034 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.011319 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.012343 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.006812 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.007692 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.009109 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.010180 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | -0.006585 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | -0.006472 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | 0.007897 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.007612 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.009116 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.008818 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010233 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.006667 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014894 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.024931 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.020526 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010882 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.015375 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020709 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011393 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010386 |
|
||
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006278 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009793 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011713 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.026997 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.012234 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.028639 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.019825 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.026413 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.015625 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.021281 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007976 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009047 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010337 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.012516 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013561 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016182 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.012234 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.028639 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.024943 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.008845 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.016792 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.008090 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.015722 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.006966 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.008519 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007402 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008865 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.019825 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026413 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.008845 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.016792 |
|
||
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.009370 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.015625 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.021281 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.008090 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.015722 |
|
||
| 3 2 3 2 | 4 4 1 1 | 75 60 | (-) 2835 | -0.007740 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.007976 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.009047 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | 0.010337 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.012516 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | -0.006966 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | 0.008519 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013561 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016182 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007402 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008865 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.014894 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.024931 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.020526 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.010882 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.015375 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.020709 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.011393 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | -0.010386 |
|
||
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.006278 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | -0.009793 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011713 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007005 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007641 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007531 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007005 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007531 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.197571
|
||
|
||
|
||
Printed all double excitations greater than 0.006216
|
||
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= 0.338313
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275094 7.485694
|
||
2 0.338304 9.205710
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.880798186234188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6292 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1729 % / 2.1980 %
|
||
|
||
||T1||/||T2|| : 5.3541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.835167 |
|
||
| 1 1 | 2 2 | 30 | | 0.345876 |
|
||
| 1 1 | 3 2 | 31 | | -0.274761 |
|
||
| 1 1 | 4 2 | 32 | | 0.230023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.037539 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.037539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.196600
|
||
|
||
|
||
Printed all double excitations greater than 0.036720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7665 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9541 % / 1.2794 %
|
||
|
||
||T1||/||T2|| : 6.6161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 57 | | 0.552065 |
|
||
| 2 2 | 2 1 | 58 | | -0.365280 |
|
||
| 3 3 | 1 1 | 72 | | 0.552065 |
|
||
| 3 3 | 2 1 | 73 | | -0.365280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006536 |
|
||
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.006665 |
|
||
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.008584 |
|
||
| 2 1 2 1 | 1 2 1 2 | 57 30 | (+) 1626 | -0.006319 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.006316 |
|
||
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.006626 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.015557 |
|
||
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.016160 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (+) 1687 | -0.009140 |
|
||
| 2 1 2 1 | 2 6 1 2 | 58 34 | (-) 1687 | 0.008407 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011173 |
|
||
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.011681 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007397 |
|
||
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.007664 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008824 |
|
||
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009673 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (+) 1693 | -0.006309 |
|
||
| 2 1 2 1 | 2 12 1 2 | 58 40 | (-) 1693 | 0.006631 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (+) 1637 | 0.006223 |
|
||
| 2 1 2 1 | 1 13 1 2 | 57 41 | (-) 1637 | -0.007491 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.007397 |
|
||
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.008712 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008628 |
|
||
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009776 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.006163 |
|
||
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006786 |
|
||
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006536 |
|
||
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.006665 |
|
||
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.008584 |
|
||
| 3 1 3 1 | 1 2 1 2 | 72 30 | (+) 2586 | -0.006319 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.006316 |
|
||
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.006626 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.015557 |
|
||
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.016160 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (+) 2662 | -0.009140 |
|
||
| 3 1 3 1 | 2 6 1 2 | 73 34 | (-) 2662 | 0.008407 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011173 |
|
||
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.011681 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007397 |
|
||
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.007664 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008824 |
|
||
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009673 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (+) 2668 | -0.006309 |
|
||
| 3 1 3 1 | 2 12 1 2 | 73 40 | (-) 2668 | 0.006631 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (+) 2597 | 0.006223 |
|
||
| 3 1 3 1 | 1 13 1 2 | 72 41 | (-) 2597 | -0.007491 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.007397 |
|
||
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.008712 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008628 |
|
||
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009776 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.006163 |
|
||
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006786 |
|
||
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.013657 |
|
||
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.023300 |
|
||
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.019304 |
|
||
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.010335 |
|
||
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.014641 |
|
||
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.019772 |
|
||
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.011139 |
|
||
| 2 2 2 2 | 4 2 1 1 | 60 58 | (-) 1828 | 0.010294 |
|
||
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.006322 |
|
||
| 2 2 2 2 | 8 2 1 1 | 64 58 | (-) 2074 | 0.009890 |
|
||
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011962 |
|
||
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.024151 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025770 |
|
||
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012117 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.023231 |
|
||
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020247 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.018449 |
|
||
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.016343 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.007571 |
|
||
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.008514 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (+) 3138 | -0.010182 |
|
||
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.011529 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013005 |
|
||
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015387 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025770 |
|
||
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012117 |
|
||
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023451 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.015738 |
|
||
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.009528 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.014707 |
|
||
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.008730 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (+) 3139 | 0.007600 |
|
||
| 3 2 3 2 | 8 2 1 1 | 79 58 | (-) 3139 | 0.007890 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007635 |
|
||
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009079 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.023231 |
|
||
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.020247 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.015738 |
|
||
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.009528 |
|
||
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009341 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.018449 |
|
||
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.016343 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.014707 |
|
||
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | -0.008730 |
|
||
| 3 2 3 2 | 4 4 1 1 | 75 60 | (+) 2835 | -0.007604 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.007571 |
|
||
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.008514 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (+) 2620 | -0.010182 |
|
||
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.011529 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (+) 2692 | 0.007600 |
|
||
| 3 2 3 2 | 2 8 1 1 | 73 64 | (-) 2692 | -0.007890 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013005 |
|
||
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015387 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007635 |
|
||
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009079 |
|
||
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.013657 |
|
||
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.023300 |
|
||
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.019304 |
|
||
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.010335 |
|
||
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.014641 |
|
||
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.019772 |
|
||
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.011139 |
|
||
| 3 3 3 3 | 4 2 1 1 | 75 73 | (-) 2848 | 0.010294 |
|
||
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.006322 |
|
||
| 3 3 3 3 | 8 2 1 1 | 79 73 | (-) 3154 | 0.009890 |
|
||
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011962 |
|
||
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006720 |
|
||
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007341 |
|
||
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007341 |
|
||
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006720 |
|
||
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007341 |
|
||
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9459
|
||
|
||
|
||
Printed all single excitations greater than 0.197754
|
||
|
||
|
||
Printed all double excitations greater than 0.005978
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275094
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275193 7.488375
|
||
|
||
Converged root to diff. -0.000099 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.943909091487498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7214 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1327 % / 2.1459 %
|
||
|
||
||T1||/||T2|| : 5.4315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 29 | | 0.835464 |
|
||
| 1 1 | 2 2 | 30 | | 0.346212 |
|
||
| 1 1 | 3 2 | 31 | | -0.274703 |
|
||
| 1 1 | 4 2 | 32 | | 0.230373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | -0.036889 |
|
||
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | -0.036889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.196694
|
||
|
||
|
||
Printed all double excitations greater than 0.036214
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8256
|
||
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= 0.363257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2805606191 7.6344428000
|
||
2 0.3451999690 9.3933689859
|
||
3 0.3633160292 9.8863320608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.938541182056781
|
||
@@ 2 2 -106.873901832130585
|
||
@@ 2 3 -106.855785771916914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9013 %
|
||
|
||
Double Excitation Contribution : 8.0987 %
|
||
|
||
||T1||/||T2|| : 3.3686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.824327 |
|
||
| 1 2 | 2 1 | 32 | | 0.333081 |
|
||
| 1 2 | 3 1 | 33 | | -0.258968 |
|
||
| 1 2 | 4 1 | 34 | | 0.219720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073117 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080993 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071213 |
|
||
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058778 |
|
||
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064446 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069925 |
|
||
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.061016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.191730
|
||
|
||
Printed all double excitations greater than 0.056916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0018 %
|
||
|
||
Double Excitation Contribution : 7.9982 %
|
||
|
||
||T1||/||T2|| : 3.3916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.803483 |
|
||
| 2 1 | 2 2 | 17 | | -0.471649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064623 |
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.073236 |
|
||
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058799 |
|
||
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062781 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072029 |
|
||
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057711 |
|
||
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.191835
|
||
|
||
Printed all double excitations greater than 0.056562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4397 %
|
||
|
||
Double Excitation Contribution : 7.5603 %
|
||
|
||
||T1||/||T2|| : 3.4967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.274235 |
|
||
| 1 2 | 2 1 | 32 | | 0.788047 |
|
||
| 1 2 | 3 1 | 33 | | 0.362370 |
|
||
| 1 2 | 4 1 | 34 | | 0.205797 |
|
||
| 1 2 | 6 1 | 36 | | -0.212857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062573 |
|
||
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.079528 |
|
||
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.059058 |
|
||
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059449 |
|
||
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.055046 |
|
||
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.067406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.192291
|
||
|
||
Printed all double excitations greater than 0.054992
|
||
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= 0.363316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280561 7.634445
|
||
2 0.345200 9.393372
|
||
3 0.363316 9.886335
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.855785654862629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9013 %
|
||
|
||
Double Excitation Contribution : 8.0987 %
|
||
|
||
||T1||/||T2|| : 3.3686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.824327 |
|
||
| 1 2 | 2 1 | 32 | | 0.333081 |
|
||
| 1 2 | 3 1 | 33 | | -0.258968 |
|
||
| 1 2 | 4 1 | 34 | | 0.219720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.073117 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080993 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071213 |
|
||
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058778 |
|
||
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064446 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069925 |
|
||
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.061016 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.191730
|
||
|
||
Printed all double excitations greater than 0.056916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0018 %
|
||
|
||
Double Excitation Contribution : 7.9982 %
|
||
|
||
||T1||/||T2|| : 3.3916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.803483 |
|
||
| 2 1 | 2 2 | 17 | | -0.471649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064623 |
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.073236 |
|
||
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058799 |
|
||
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062781 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072029 |
|
||
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057711 |
|
||
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.191835
|
||
|
||
Printed all double excitations greater than 0.056562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4397 %
|
||
|
||
Double Excitation Contribution : 7.5603 %
|
||
|
||
||T1||/||T2|| : 3.4967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.274235 |
|
||
| 1 2 | 2 1 | 32 | | 0.788047 |
|
||
| 1 2 | 3 1 | 33 | | 0.362370 |
|
||
| 1 2 | 4 1 | 34 | | 0.205797 |
|
||
| 1 2 | 6 1 | 36 | | -0.212857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.062573 |
|
||
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | -0.079528 |
|
||
| 1 1 2 1 | 8 15 1 2 | 38 43 | 2726 | -0.059058 |
|
||
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059449 |
|
||
| 1 1 2 1 | 21 15 1 2 | 51 43 | 2739 | 0.055046 |
|
||
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | -0.067406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.192291
|
||
|
||
Printed all double excitations greater than 0.054992
|
||
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= 0.345200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280569 7.634677
|
||
2 0.345215 9.393777
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.873886850349308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9468 %
|
||
|
||
Double Excitation Contribution : 8.0532 %
|
||
|
||
||T1||/||T2|| : 3.3790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.824537 |
|
||
| 1 2 | 2 1 | 32 | | 0.333158 |
|
||
| 1 2 | 3 1 | 33 | | -0.259047 |
|
||
| 1 2 | 4 1 | 34 | | 0.219750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072794 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.080708 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.071008 |
|
||
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058772 |
|
||
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064079 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.069610 |
|
||
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.060788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.191778
|
||
|
||
Printed all double excitations greater than 0.056756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0493 %
|
||
|
||
Double Excitation Contribution : 7.9507 %
|
||
|
||
||T1||/||T2|| : 3.4026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.803743 |
|
||
| 2 1 | 2 2 | 17 | | -0.471718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.064254 |
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072910 |
|
||
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.058570 |
|
||
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.062401 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.071698 |
|
||
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057479 |
|
||
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.060415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.191885
|
||
|
||
Printed all double excitations greater than 0.056394
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280598 7.635471
|
||
|
||
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.938503379644530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0996 %
|
||
|
||
Double Excitation Contribution : 7.9004 %
|
||
|
||
||T1||/||T2|| : 3.4143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.825263 |
|
||
| 1 2 | 2 1 | 32 | | 0.333425 |
|
||
| 1 2 | 3 1 | 33 | | -0.259199 |
|
||
| 1 2 | 4 1 | 34 | | 0.219882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071712 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | -0.079765 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.070318 |
|
||
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.058738 |
|
||
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062823 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | -0.068544 |
|
||
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.059999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.191937
|
||
|
||
Printed all double excitations greater than 0.056215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 16448
|
||
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= 0.359919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2784251004 7.5763323794
|
||
2 0.3433865499 9.3440233415
|
||
3 0.3604041982 9.8070971090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.940676700785062
|
||
@@ 2 2 -106.875715251251208
|
||
@@ 2 3 -106.858697602902851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7829 % / 2.0171 %
|
||
|
||
||T1||/||T2|| : 5.8919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.834883 |
|
||
| 1 2 | 2 1 | 32 | | 0.358033 |
|
||
| 1 2 | 3 1 | 33 | | -0.258328 |
|
||
| 1 2 | 4 1 | 34 | | 0.244656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034820 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.040041 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034669 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197180
|
||
|
||
|
||
Printed all double excitations greater than 0.033466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9477 % / 2.0140 %
|
||
|
||
||T1||/||T2|| : 5.7240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.812687 |
|
||
| 2 1 | 2 2 | 17 | | -0.494963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036254 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.197016
|
||
|
||
|
||
Printed all double excitations greater than 0.034419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7344 % / 1.9122 %
|
||
|
||
||T1||/||T2|| : 6.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.312318 |
|
||
| 1 2 | 2 1 | 32 | | 0.782974 |
|
||
| 1 2 | 3 1 | 33 | | 0.371037 |
|
||
| 1 2 | 4 1 | 34 | | 0.229061 |
|
||
| 1 2 | 6 1 | 36 | | -0.241018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037038 |
|
||
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.033698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.197336
|
||
|
||
|
||
Printed all double excitations greater than 0.032537
|
||
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= 0.360404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278430 7.576458
|
||
2 0.343391 9.344158
|
||
3 0.360409 9.807214
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.858693293159789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7829 % / 2.0171 %
|
||
|
||
||T1||/||T2|| : 5.8919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.834882 |
|
||
| 1 2 | 2 1 | 32 | | 0.358035 |
|
||
| 1 2 | 3 1 | 33 | | -0.258327 |
|
||
| 1 2 | 4 1 | 34 | | 0.244657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034820 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.040041 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034669 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197180
|
||
|
||
|
||
Printed all double excitations greater than 0.033466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9477 % / 2.0140 %
|
||
|
||
||T1||/||T2|| : 5.7240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.812687 |
|
||
| 2 1 | 2 2 | 17 | | -0.494963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036254 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.197016
|
||
|
||
|
||
Printed all double excitations greater than 0.034419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7344 % / 1.9122 %
|
||
|
||
||T1||/||T2|| : 6.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | -0.312321 |
|
||
| 1 2 | 2 1 | 32 | | 0.782973 |
|
||
| 1 2 | 3 1 | 33 | | 0.371037 |
|
||
| 1 2 | 4 1 | 34 | | 0.229060 |
|
||
| 1 2 | 6 1 | 36 | | -0.241018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.037038 |
|
||
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.033698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.197336
|
||
|
||
|
||
Printed all double excitations greater than 0.032537
|
||
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= 0.343391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278419 7.576179
|
||
2 0.343394 9.344217
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.875708123321687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7771 % / 2.0063 %
|
||
|
||
||T1||/||T2|| : 5.9099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.834958 |
|
||
| 1 2 | 2 1 | 32 | | 0.358075 |
|
||
| 1 2 | 3 1 | 33 | | -0.258358 |
|
||
| 1 2 | 4 1 | 34 | | 0.244643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034668 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.039904 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034571 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.035247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197197
|
||
|
||
|
||
Printed all double excitations greater than 0.033367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9407 % / 2.0024 %
|
||
|
||
||T1||/||T2|| : 5.7426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | 0.812799 |
|
||
| 2 1 | 2 2 | 17 | | -0.494985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036098 |
|
||
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.197035
|
||
|
||
|
||
Printed all double excitations greater than 0.034311
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278408 7.575879
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.940693358036199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7558 % / 1.9661 %
|
||
|
||
||T1||/||T2|| : 5.9782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.835211 |
|
||
| 1 2 | 2 1 | 32 | | 0.358235 |
|
||
| 1 2 | 3 1 | 33 | | -0.258364 |
|
||
| 1 2 | 4 1 | 34 | | 0.244752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.034099 |
|
||
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | 0.039409 |
|
||
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.034199 |
|
||
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | 0.034699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197259
|
||
|
||
|
||
Printed all double excitations greater than 0.032996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8256
|
||
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= 0.363257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2805606191 7.6344428000
|
||
2 0.3451999690 9.3933689859
|
||
3 0.3633160292 9.8863320608
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.938541182056781
|
||
@@ 3 2 -106.873901832130585
|
||
@@ 3 3 -106.855785771916914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9013 %
|
||
|
||
Double Excitation Contribution : 8.0987 %
|
||
|
||
||T1||/||T2|| : 3.3686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.824327 |
|
||
| 1 3 | 2 1 | 38 | | 0.333081 |
|
||
| 1 3 | 3 1 | 39 | | -0.258968 |
|
||
| 1 3 | 4 1 | 40 | | 0.219720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064446 |
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069925 |
|
||
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.061016 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073117 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080993 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071213 |
|
||
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.191730
|
||
|
||
Printed all double excitations greater than 0.056916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0018 %
|
||
|
||
Double Excitation Contribution : 7.9982 %
|
||
|
||
||T1||/||T2|| : 3.3916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.803483 |
|
||
| 3 1 | 2 2 | 17 | | -0.471649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062781 |
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072029 |
|
||
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057711 |
|
||
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064623 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.073236 |
|
||
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058799 |
|
||
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.191835
|
||
|
||
Printed all double excitations greater than 0.056562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4397 %
|
||
|
||
Double Excitation Contribution : 7.5603 %
|
||
|
||
||T1||/||T2|| : 3.4967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | -0.274235 |
|
||
| 1 3 | 2 1 | 38 | | 0.788047 |
|
||
| 1 3 | 3 1 | 39 | | 0.362370 |
|
||
| 1 3 | 4 1 | 40 | | 0.205797 |
|
||
| 1 3 | 6 1 | 42 | | -0.212857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.055046 |
|
||
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.067406 |
|
||
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062573 |
|
||
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.079528 |
|
||
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.059058 |
|
||
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.192291
|
||
|
||
Printed all double excitations greater than 0.054992
|
||
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= 0.363316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280561 7.634445
|
||
2 0.345200 9.393372
|
||
3 0.363316 9.886335
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.855785654862643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9013 %
|
||
|
||
Double Excitation Contribution : 8.0987 %
|
||
|
||
||T1||/||T2|| : 3.3686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.824327 |
|
||
| 1 3 | 2 1 | 38 | | 0.333081 |
|
||
| 1 3 | 3 1 | 39 | | -0.258968 |
|
||
| 1 3 | 4 1 | 40 | | 0.219720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064446 |
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069925 |
|
||
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.061016 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.073117 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080993 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071213 |
|
||
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.191730
|
||
|
||
Printed all double excitations greater than 0.056916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0018 %
|
||
|
||
Double Excitation Contribution : 7.9982 %
|
||
|
||
||T1||/||T2|| : 3.3916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.803483 |
|
||
| 3 1 | 2 2 | 17 | | -0.471649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062781 |
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.072029 |
|
||
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057711 |
|
||
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064623 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.073236 |
|
||
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058799 |
|
||
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060663 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.191835
|
||
|
||
Printed all double excitations greater than 0.056562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4397 %
|
||
|
||
Double Excitation Contribution : 7.5603 %
|
||
|
||
||T1||/||T2|| : 3.4967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | -0.274235 |
|
||
| 1 3 | 2 1 | 38 | | 0.788047 |
|
||
| 1 3 | 3 1 | 39 | | 0.362370 |
|
||
| 1 3 | 4 1 | 40 | | 0.205797 |
|
||
| 1 3 | 6 1 | 42 | | -0.212857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 4 23 1 2 | 40 51 | 3240 | 0.055046 |
|
||
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | -0.067406 |
|
||
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.062573 |
|
||
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | -0.079528 |
|
||
| 1 1 3 1 | 21 23 1 2 | 57 51 | 3257 | -0.059058 |
|
||
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.192291
|
||
|
||
Printed all double excitations greater than 0.054992
|
||
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= 0.345200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280569 7.634677
|
||
2 0.345215 9.393777
|
||
|
||
Converged root to diff. -0.000015 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.873886850349308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9468 %
|
||
|
||
Double Excitation Contribution : 8.0532 %
|
||
|
||
||T1||/||T2|| : 3.3790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.824537 |
|
||
| 1 3 | 2 1 | 38 | | 0.333158 |
|
||
| 1 3 | 3 1 | 39 | | -0.259047 |
|
||
| 1 3 | 4 1 | 40 | | 0.219750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064079 |
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.069610 |
|
||
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.060788 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072794 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.080708 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.071008 |
|
||
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.191778
|
||
|
||
Printed all double excitations greater than 0.056756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0493 %
|
||
|
||
Double Excitation Contribution : 7.9507 %
|
||
|
||
||T1||/||T2|| : 3.4026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.803743 |
|
||
| 3 1 | 2 2 | 17 | | -0.471718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.062401 |
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | -0.071698 |
|
||
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057479 |
|
||
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.064254 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | -0.072910 |
|
||
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.058570 |
|
||
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.060415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.191885
|
||
|
||
Printed all double excitations greater than 0.056394
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.280569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.280598 7.635471
|
||
|
||
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.938503379644530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0996 %
|
||
|
||
Double Excitation Contribution : 7.9004 %
|
||
|
||
||T1||/||T2|| : 3.4143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.825263 |
|
||
| 1 3 | 2 1 | 38 | | 0.333425 |
|
||
| 1 3 | 3 1 | 39 | | -0.259199 |
|
||
| 1 3 | 4 1 | 40 | | 0.219882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062823 |
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | -0.068544 |
|
||
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.059999 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071712 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | -0.079765 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.070318 |
|
||
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.058738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
Printed all single excitations greater than 0.191937
|
||
|
||
Printed all double excitations greater than 0.056215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 16448
|
||
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= 0.359919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2784251004 7.5763323794
|
||
2 0.3433865499 9.3440233415
|
||
3 0.3604041982 9.8070971090
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.940676700785062
|
||
@@ 3 2 -106.875715251251208
|
||
@@ 3 3 -106.858697602902851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7829 % / 2.0171 %
|
||
|
||
||T1||/||T2|| : 5.8919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.834883 |
|
||
| 1 3 | 2 1 | 38 | | 0.358033 |
|
||
| 1 3 | 3 1 | 39 | | -0.258328 |
|
||
| 1 3 | 4 1 | 40 | | 0.244656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035394 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034820 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.040041 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197180
|
||
|
||
|
||
Printed all double excitations greater than 0.033466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9477 % / 2.0140 %
|
||
|
||
||T1||/||T2|| : 5.7240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.812687 |
|
||
| 3 1 | 2 2 | 17 | | -0.494963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036354 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.197016
|
||
|
||
|
||
Printed all double excitations greater than 0.034419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8071 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7344 % / 1.9122 %
|
||
|
||
||T1||/||T2|| : 6.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | -0.312318 |
|
||
| 1 3 | 2 1 | 38 | | 0.782974 |
|
||
| 1 3 | 3 1 | 39 | | 0.371037 |
|
||
| 1 3 | 4 1 | 40 | | 0.229061 |
|
||
| 1 3 | 6 1 | 42 | | -0.241018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.033698 |
|
||
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.197336
|
||
|
||
|
||
Printed all double excitations greater than 0.032537
|
||
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= 0.360404
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278430 7.576458
|
||
2 0.343391 9.344158
|
||
3 0.360409 9.807214
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.858693293159789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7829 % / 2.0171 %
|
||
|
||
||T1||/||T2|| : 5.8919
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.834882 |
|
||
| 1 3 | 2 1 | 38 | | 0.358035 |
|
||
| 1 3 | 3 1 | 39 | | -0.258327 |
|
||
| 1 3 | 4 1 | 40 | | 0.244657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035394 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034820 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.040041 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197180
|
||
|
||
|
||
Printed all double excitations greater than 0.033466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0383 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9477 % / 2.0140 %
|
||
|
||
||T1||/||T2|| : 5.7240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.812687 |
|
||
| 3 1 | 2 2 | 17 | | -0.494963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036354 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036254 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.197016
|
||
|
||
|
||
Printed all double excitations greater than 0.034419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7344 % / 1.9122 %
|
||
|
||
||T1||/||T2|| : 6.0650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | -0.312321 |
|
||
| 1 3 | 2 1 | 38 | | 0.782973 |
|
||
| 1 3 | 3 1 | 39 | | 0.371037 |
|
||
| 1 3 | 4 1 | 40 | | 0.229060 |
|
||
| 1 3 | 6 1 | 42 | | -0.241018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.033698 |
|
||
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.037038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.197336
|
||
|
||
|
||
Printed all double excitations greater than 0.032537
|
||
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= 0.343391
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278419 7.576179
|
||
2 0.343394 9.344217
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.875708123321687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7771 % / 2.0063 %
|
||
|
||
||T1||/||T2|| : 5.9099
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.834958 |
|
||
| 1 3 | 2 1 | 38 | | 0.358075 |
|
||
| 1 3 | 3 1 | 39 | | -0.258358 |
|
||
| 1 3 | 4 1 | 40 | | 0.244643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.035247 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034668 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.039904 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.197197
|
||
|
||
|
||
Printed all double excitations greater than 0.033367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9407 % / 2.0024 %
|
||
|
||
||T1||/||T2|| : 5.7426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | 0.812799 |
|
||
| 3 1 | 2 2 | 17 | | -0.494985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | 0.036194 |
|
||
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | 0.036098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.197035
|
||
|
||
|
||
Printed all double excitations greater than 0.034311
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.278419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.278408 7.575879
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.940693358036199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7558 % / 1.9661 %
|
||
|
||
||T1||/||T2|| : 5.9782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 37 | | 0.835211 |
|
||
| 1 3 | 2 1 | 38 | | 0.358235 |
|
||
| 1 3 | 3 1 | 39 | | -0.258364 |
|
||
| 1 3 | 4 1 | 40 | | 0.244752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | 0.034699 |
|
||
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.034099 |
|
||
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | 0.039409 |
|
||
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.034199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197259
|
||
|
||
|
||
Printed all double excitations greater than 0.032996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7750
|
||
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= 0.428712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3471261393 9.4457827455
|
||
2 0.3485673701 9.4850006296
|
||
3 0.4284391319 11.6584218281
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.871975661849120
|
||
@@ 4 2 -106.870534431082959
|
||
@@ 4 3 -106.790662669260570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2382 %
|
||
|
||
Double Excitation Contribution : 7.7618 %
|
||
|
||
||T1||/||T2|| : 3.4473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.570520 |
|
||
| 2 3 | 2 1 | 29 | | -0.331929 |
|
||
| 3 2 | 1 1 | 13 | | 0.570520 |
|
||
| 3 2 | 2 1 | 14 | | -0.331929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056100 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
Printed all single excitations greater than 0.192081
|
||
|
||
Printed all double excitations greater than 0.055720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4460 %
|
||
|
||
Double Excitation Contribution : 7.5540 %
|
||
|
||
||T1||/||T2|| : 3.4983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.572834 |
|
||
| 2 3 | 2 1 | 29 | | -0.329942 |
|
||
| 3 2 | 1 1 | 13 | | -0.572836 |
|
||
| 3 2 | 2 1 | 14 | | 0.329943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055807 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.192298
|
||
|
||
Printed all double excitations greater than 0.054969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2768 %
|
||
|
||
Double Excitation Contribution : 7.7232 %
|
||
|
||
||T1||/||T2|| : 3.4566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.352593 |
|
||
| 2 3 | 2 1 | 29 | | 0.554422 |
|
||
| 3 2 | 1 1 | 13 | | 0.352555 |
|
||
| 3 2 | 2 1 | 14 | | 0.554362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013549 |
|
||
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013550 |
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014818 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014611 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014613 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014820 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014141 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.018395 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027114 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019111 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052154 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045410 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020220 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031105 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.038832 |
|
||
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015350 |
|
||
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.013036 |
|
||
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014739 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025185 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.015259 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012224 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012248 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012410 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012152 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025476 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032817 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.022882 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012062 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.014164 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021718 |
|
||
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.013480 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.032139 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.024349 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020379 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.013335 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016934 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.020580 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.024029 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044245 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.045473 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.040252 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016980 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025676 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030294 |
|
||
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015764 |
|
||
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014120 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011620 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011618 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019861 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029132 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.036599 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.027501 |
|
||
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013389 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014007 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017406 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.027238 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047139 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025188 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.015261 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012225 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012250 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012411 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029136 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036603 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.027504 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014142 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.018397 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027117 |
|
||
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.013482 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.032142 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.024352 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020381 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.027241 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052160 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045415 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020222 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031108 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.038837 |
|
||
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015351 |
|
||
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.013038 |
|
||
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014741 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012154 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019113 |
|
||
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013390 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014009 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017408 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.013337 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016936 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.020582 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025479 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032820 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.022884 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012063 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014165 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021720 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019863 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.024032 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044249 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.045478 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.040256 |
|
||
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016982 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025679 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030297 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015766 |
|
||
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.192122
|
||
|
||
Printed all double excitations greater than 0.011116
|
||
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= 0.428439
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347126 9.445774
|
||
2 0.348567 9.484991
|
||
3 0.428439 11.658409
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.790663130411659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2382 %
|
||
|
||
Double Excitation Contribution : 7.7618 %
|
||
|
||
||T1||/||T2|| : 3.4473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.570521 |
|
||
| 2 3 | 2 1 | 29 | | -0.331929 |
|
||
| 3 2 | 1 1 | 13 | | 0.570521 |
|
||
| 3 2 | 2 1 | 14 | | -0.331929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.056100 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.056100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9368
|
||
|
||
Printed all single excitations greater than 0.192081
|
||
|
||
Printed all double excitations greater than 0.055720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4460 %
|
||
|
||
Double Excitation Contribution : 7.5540 %
|
||
|
||
||T1||/||T2|| : 3.4983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.572834 |
|
||
| 2 3 | 2 1 | 29 | | -0.329942 |
|
||
| 3 2 | 1 1 | 13 | | -0.572836 |
|
||
| 3 2 | 2 1 | 14 | | 0.329943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055807 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9382
|
||
|
||
Printed all single excitations greater than 0.192298
|
||
|
||
Printed all double excitations greater than 0.054969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2768 %
|
||
|
||
Double Excitation Contribution : 7.7232 %
|
||
|
||
||T1||/||T2|| : 3.4566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.352592 |
|
||
| 2 3 | 2 1 | 29 | | 0.554423 |
|
||
| 3 2 | 1 1 | 13 | | 0.352554 |
|
||
| 3 2 | 2 1 | 14 | | 0.554363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 2 2 1 | 25 2 | 89 | 0.013549 |
|
||
| 3 2 1 1 | 2 10 1 2 | 2 25 | 1538 | 0.013550 |
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | 111 | -0.014818 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | 126 | 0.014611 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | 2114 | 0.014613 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | 3330 | 0.014820 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.014140 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.018395 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027114 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.019111 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.052154 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.045411 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.020220 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.031105 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.038832 |
|
||
| 4 1 1 1 | 4 5 1 2 | 4 33 | 5444 | -0.015350 |
|
||
| 4 1 1 1 | 5 5 1 2 | 5 33 | 5445 | 0.013036 |
|
||
| 4 1 1 1 | 6 5 1 2 | 6 33 | 5446 | 0.014739 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.025185 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.015259 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.012224 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012248 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.012410 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.012152 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025476 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.032817 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.022882 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.012062 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.014164 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021718 |
|
||
| 3 1 2 1 | 4 28 1 1 | 16 28 | 5246 | 0.013480 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.032139 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | 5250 | -0.024349 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.020379 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | 5255 | 0.013335 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.016934 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | 5257 | -0.020580 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.024029 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.044245 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.045473 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.040252 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.016980 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.025676 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.030294 |
|
||
| 3 1 2 1 | 7 5 1 2 | 19 33 | 5459 | -0.015764 |
|
||
| 3 1 2 1 | 9 5 1 2 | 21 33 | 5461 | 0.014120 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.011619 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.011618 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.019861 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029132 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.036599 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.027501 |
|
||
| 2 1 3 1 | 5 27 1 1 | 32 27 | 5220 | 0.013389 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | 5222 | 0.014007 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | 5227 | 0.017406 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | -0.027238 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.047139 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.025187 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | -0.015261 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.012225 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012250 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.012411 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.029135 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.036603 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.027504 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.014142 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.018397 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027117 |
|
||
| 4 2 1 2 | 4 3 1 1 | 4 59 | 6536 | 0.013482 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.032142 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | 6540 | -0.024352 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.020381 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | -0.027241 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.047144 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.052160 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.045415 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.020222 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.031108 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.038837 |
|
||
| 4 2 1 2 | 1 8 2 1 | 7 64 | 6749 | -0.015351 |
|
||
| 4 2 1 2 | 2 8 2 1 | 8 64 | 6750 | 0.013038 |
|
||
| 4 2 1 2 | 3 8 2 1 | 9 64 | 6751 | 0.014741 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | -0.012154 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.019113 |
|
||
| 3 2 2 2 | 8 2 1 1 | 20 58 | 6510 | 0.013390 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | 6512 | 0.014009 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | 6517 | 0.017408 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | 6545 | 0.013337 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.016936 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | 6547 | -0.020582 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025479 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.032820 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.022884 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.012063 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.014165 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021720 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.019863 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.024032 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.044249 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.045478 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.040256 |
|
||
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | -0.016982 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.025679 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.030297 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | 6734 | -0.015766 |
|
||
| 2 2 3 2 | 9 7 1 1 | 36 63 | 6736 | 0.014121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.192122
|
||
|
||
Printed all double excitations greater than 0.011116
|
||
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= 0.348567
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347124 9.445711
|
||
2 0.348555 9.484662
|
||
|
||
Converged root to diff. 0.000012 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.870546889789296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4051 %
|
||
|
||
Double Excitation Contribution : 7.5949 %
|
||
|
||
||T1||/||T2|| : 3.4881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.571171 |
|
||
| 2 3 | 2 1 | 29 | | -0.332082 |
|
||
| 3 2 | 1 1 | 13 | | 0.571171 |
|
||
| 3 2 | 2 1 | 14 | | -0.332082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.055316 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.192255
|
||
|
||
Printed all double excitations greater than 0.055118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6168 %
|
||
|
||
Double Excitation Contribution : 7.3832 %
|
||
|
||
||T1||/||T2|| : 3.5418
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.573501 |
|
||
| 2 3 | 2 1 | 29 | | -0.330079 |
|
||
| 3 2 | 1 1 | 13 | | -0.573501 |
|
||
| 3 2 | 2 1 | 14 | | 0.330079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.055011 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9390
|
||
|
||
Printed all single excitations greater than 0.192475
|
||
|
||
Printed all double excitations greater than 0.054344
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347124
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347127 9.445794
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.871975232177618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4087 %
|
||
|
||
Double Excitation Contribution : 7.5913 %
|
||
|
||
||T1||/||T2|| : 3.4890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.571168 |
|
||
| 2 3 | 2 1 | 29 | | -0.332100 |
|
||
| 3 2 | 1 1 | 13 | | 0.571168 |
|
||
| 3 2 | 2 1 | 14 | | -0.332100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.055299 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.055299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9376
|
||
|
||
Printed all single excitations greater than 0.192259
|
||
|
||
Printed all double excitations greater than 0.055105
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 15458
|
||
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= 0.426714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3441636695 9.3651698420
|
||
2 0.3482156448 9.4754296997
|
||
3 0.4267764815 11.6131788109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.874938131631509
|
||
@@ 4 2 -106.870886156297018
|
||
@@ 4 3 -106.792325319600266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5911 % / 1.8877 %
|
||
|
||
||T1||/||T2|| : 6.2724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.573454 |
|
||
| 2 3 | 2 1 | 29 | | -0.352037 |
|
||
| 3 2 | 1 1 | 13 | | 0.573454 |
|
||
| 3 2 | 2 1 | 14 | | -0.352037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007012 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007012 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007543 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007652 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007543 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010836 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015580 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020696 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013164 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015513 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014074 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010048 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011698 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006678 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007013 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016182 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017948 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011504 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012516 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009192 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010260 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006511 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007938 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007642 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009149 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008830 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010246 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012616 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021046 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020297 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.024431 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015959 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019629 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008040 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009199 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010427 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012481 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013600 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016273 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008217 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009198 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006900 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007775 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006627 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006676 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006348 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011862 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009029 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013084 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008227 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012347 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007018 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008356 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007421 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008910 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007086 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007193 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009071 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007086 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007193 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009071 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014670 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023543 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027829 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022841 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007818 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013578 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006678 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007013 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016182 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017948 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011504 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012516 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009192 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010260 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006511 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007938 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007642 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009149 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023543 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027829 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022841 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010836 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015580 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020696 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008217 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009198 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006900 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007775 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006627 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007818 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013578 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015513 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014074 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010048 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011698 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008830 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010246 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013164 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006676 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021046 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024431 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019629 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009199 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012481 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016273 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014670 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012616 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006348 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011862 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013084 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012347 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008356 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008910 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020297 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009029 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015959 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008227 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008040 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010427 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007018 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013600 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.197506
|
||
|
||
|
||
Printed all double excitations greater than 0.006298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6264 % / 1.9757 %
|
||
|
||
||T1||/||T2|| : 6.1180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.586789 |
|
||
| 2 3 | 2 1 | 29 | | -0.339716 |
|
||
| 3 2 | 1 1 | 13 | | -0.586789 |
|
||
| 3 2 | 2 1 | 14 | | 0.339716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007202 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007202 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007754 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007754 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007754 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007754 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011151 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016031 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021259 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013591 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015571 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014024 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009867 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011382 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006866 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007195 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016613 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018435 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011797 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012819 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009397 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010498 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006686 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008150 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007837 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009373 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009024 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010469 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013442 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021688 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021361 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025134 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016780 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020143 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008506 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009420 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010942 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012746 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014184 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016605 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007910 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008894 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006704 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007531 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011680 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009183 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012720 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008444 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012096 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007230 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008070 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007436 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008459 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007271 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007382 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009288 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007271 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007382 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009288 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015837 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024701 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028855 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023645 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009218 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014185 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006866 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007195 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016613 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018435 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011797 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012819 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009397 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010498 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006686 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008150 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007837 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009373 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024701 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028855 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023645 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011151 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016031 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021259 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007910 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008894 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006704 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007531 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009218 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014185 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015571 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014024 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009867 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011382 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009024 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010469 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013591 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021688 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025134 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020143 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009420 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012746 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016605 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015837 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013442 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011680 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012720 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012096 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008070 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008459 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021361 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009183 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016780 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008444 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008506 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010942 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007230 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014184 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.197381
|
||
|
||
|
||
Printed all double excitations greater than 0.006452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7440 % / 1.9690 %
|
||
|
||
||T1||/||T2|| : 5.9884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.380195 |
|
||
| 2 3 | 2 1 | 29 | | 0.554032 |
|
||
| 3 2 | 1 1 | 13 | | 0.380199 |
|
||
| 3 2 | 2 1 | 14 | | 0.554038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006754 |
|
||
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006754 |
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007247 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007403 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007402 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007247 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007619 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010025 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014570 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009366 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.025875 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021897 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010073 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015372 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019404 |
|
||
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.006745 |
|
||
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006712 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012362 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013513 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007706 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008249 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006611 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006662 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025694 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015508 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016541 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017804 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014472 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013075 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006618 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007843 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009830 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011703 |
|
||
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006761 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.014333 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.016007 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010841 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.012166 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009091 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010171 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006663 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006978 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008460 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008838 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010294 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013902 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018859 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019915 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022418 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.011902 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018915 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007523 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008402 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010293 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012542 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012485 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015081 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010266 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016640 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019772 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015254 |
|
||
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006670 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006954 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008684 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014561 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021663 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012362 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013513 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007706 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008249 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006610 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006662 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016639 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019771 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015254 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007619 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010025 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014570 |
|
||
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006760 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.014332 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.016007 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010841 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.012166 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009091 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010171 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014561 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021663 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.025874 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021897 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010073 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015372 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019403 |
|
||
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.006745 |
|
||
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006712 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009366 |
|
||
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006670 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006954 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008684 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006663 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006978 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008460 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008838 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010294 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015507 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017803 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013075 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007843 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011703 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010266 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025694 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013902 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018859 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.022418 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018915 |
|
||
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008402 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012542 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015081 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016541 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019915 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014472 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.011902 |
|
||
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007522 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006618 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010293 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009830 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.197268
|
||
|
||
|
||
Printed all double excitations greater than 0.006588
|
||
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= 0.426776
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344164 9.365184
|
||
2 0.348216 9.475444
|
||
3 0.426777 11.613194
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.792324754199441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5212 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5911 % / 1.8877 %
|
||
|
||
||T1||/||T2|| : 6.2724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.573453 |
|
||
| 2 3 | 2 1 | 29 | | -0.352038 |
|
||
| 3 2 | 1 1 | 13 | | 0.573453 |
|
||
| 3 2 | 2 1 | 14 | | -0.352038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007012 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007012 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007543 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007652 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007652 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007543 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010836 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015580 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020696 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.013164 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015513 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014074 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010048 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011698 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006678 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.007013 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016182 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017948 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011504 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012516 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009192 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010260 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006511 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007938 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007642 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009149 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008830 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010246 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012616 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.021046 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.020297 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.024431 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015959 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019629 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008040 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009199 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010427 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012481 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013600 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016273 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008217 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009198 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006900 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007775 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006627 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006676 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | -0.006348 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011862 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.009029 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.013084 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008228 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012347 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007018 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008356 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007421 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008910 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007086 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007193 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009071 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007086 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007193 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009071 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014670 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023543 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027829 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022841 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007818 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013578 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006678 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007013 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016182 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017948 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011504 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012516 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009192 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010260 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006511 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007938 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007642 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009149 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023543 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027829 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022841 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010836 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015580 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020696 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008217 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009198 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006900 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007775 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006627 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007818 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013578 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015513 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014074 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010048 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011698 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008830 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010246 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013164 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006676 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021046 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024431 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019629 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009199 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012481 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016273 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014670 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012616 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | -0.006348 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011862 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.013084 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012347 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008356 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008910 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020297 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009029 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015959 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008228 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008040 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010427 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007018 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013600 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.197506
|
||
|
||
|
||
Printed all double excitations greater than 0.006298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3979 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6264 % / 1.9757 %
|
||
|
||
||T1||/||T2|| : 6.1180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.586789 |
|
||
| 2 3 | 2 1 | 29 | | -0.339716 |
|
||
| 3 2 | 1 1 | 13 | | -0.586789 |
|
||
| 3 2 | 2 1 | 14 | | 0.339716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007202 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007202 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007754 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007754 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007754 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007754 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011151 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016031 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021259 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013591 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015571 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014024 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009867 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011382 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006866 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007195 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016613 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018435 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011797 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012819 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009397 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010498 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006686 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008150 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007837 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009373 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009024 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010469 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013442 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021688 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.021361 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.025134 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016780 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020143 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008506 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009420 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010942 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012746 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014184 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016605 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007910 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008894 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006704 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007531 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011680 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009183 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012720 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008444 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012096 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007230 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008070 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007436 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008459 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007271 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007382 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009288 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007271 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007382 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009288 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015837 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024701 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028855 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023645 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009218 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.014185 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006866 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007195 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016613 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018435 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011797 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012819 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009397 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010498 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006686 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008150 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007837 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009373 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024701 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028855 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023645 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011151 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.016031 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021259 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007910 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008894 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006704 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007531 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009218 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.014185 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015571 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014024 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009867 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011382 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009024 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010469 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013591 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021688 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.025134 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020143 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009420 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012746 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016605 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015837 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013442 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011680 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012720 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012096 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008070 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008459 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021361 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009183 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016780 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008444 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008506 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010942 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007230 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014184 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.197381
|
||
|
||
|
||
Printed all double excitations greater than 0.006452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7440 % / 1.9690 %
|
||
|
||
||T1||/||T2|| : 5.9884
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.380195 |
|
||
| 2 3 | 2 1 | 29 | | 0.554031 |
|
||
| 3 2 | 1 1 | 13 | | 0.380200 |
|
||
| 3 2 | 2 1 | 14 | | 0.554038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006754 |
|
||
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006754 |
|
||
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007247 |
|
||
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007402 |
|
||
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007402 |
|
||
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007247 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.007619 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.010025 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014570 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009366 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.025875 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.021897 |
|
||
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.010073 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.015372 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.019404 |
|
||
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.006745 |
|
||
| 4 1 1 1 | 6 5 1 2 | 6 33 | (-) 5446 | -0.006712 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.012362 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.013513 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007706 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008249 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006611 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.006662 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.025694 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015508 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016541 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017804 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.014472 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013075 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.006618 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.007843 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009830 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011703 |
|
||
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006761 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.014333 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.016007 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010841 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.012166 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.009091 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.010171 |
|
||
| 3 1 2 1 | 13 28 1 1 | 25 28 | (-) 5255 | -0.006663 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.006978 |
|
||
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.008460 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008838 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010294 |
|
||
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.013902 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.018859 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.019915 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.022418 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.011902 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.018915 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.007523 |
|
||
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.008402 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.010293 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.012542 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012485 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015081 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010266 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016640 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019772 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.015254 |
|
||
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006670 |
|
||
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.006954 |
|
||
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.008684 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.014561 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021663 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.012362 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.013513 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007706 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.008249 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006610 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.006662 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016639 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.019771 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.015254 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.007619 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.010025 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014570 |
|
||
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006760 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.014332 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.016007 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010841 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.012166 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.009091 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.010171 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.014561 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021663 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.025874 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.021897 |
|
||
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.010073 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.015372 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.019403 |
|
||
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.006745 |
|
||
| 4 2 1 2 | 3 8 2 1 | 9 64 | (-) 6751 | -0.006712 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009366 |
|
||
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006670 |
|
||
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.006954 |
|
||
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.008684 |
|
||
| 3 2 2 2 | 1 3 1 1 | 13 59 | (-) 6545 | -0.006663 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.006978 |
|
||
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.008460 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008838 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010294 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015507 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.017803 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.013075 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.007843 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011703 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010266 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.025694 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.013902 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.018859 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.022418 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.018915 |
|
||
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.008402 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.012542 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015081 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.016541 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.019915 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.014472 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.011902 |
|
||
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.007522 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.006618 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.010293 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009830 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9620
|
||
|
||
|
||
Printed all single excitations greater than 0.197268
|
||
|
||
|
||
Printed all double excitations greater than 0.006588
|
||
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= 0.348216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344115 9.363853
|
||
2 0.348196 9.474897
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.870905727213369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5754 % / 1.8433 %
|
||
|
||
||T1||/||T2|| : 6.3519
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.573709 |
|
||
| 2 3 | 2 1 | 29 | | -0.352059 |
|
||
| 3 2 | 1 1 | 13 | | 0.573709 |
|
||
| 3 2 | 2 1 | 14 | | -0.352059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007007 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007007 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007533 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007644 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007644 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007533 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010793 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015504 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020667 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012745 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015315 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013924 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010003 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011681 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006503 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006856 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015815 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017594 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011333 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012358 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009117 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010189 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006476 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007902 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007618 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009123 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008823 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010239 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012260 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020524 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019858 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023986 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015648 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019306 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007982 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009148 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010344 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012401 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013569 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016243 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008050 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009039 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006815 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007695 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006587 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006667 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011614 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008854 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012879 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008099 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012191 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006968 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008306 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007403 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008894 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007044 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007167 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009068 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007044 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007167 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009068 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014304 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023075 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027424 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022546 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007624 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013344 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006503 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006856 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015815 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017594 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011333 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012358 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009117 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010189 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006476 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007902 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007618 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009123 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023075 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027424 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022546 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010793 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015504 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020667 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008050 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009039 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006815 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007695 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006587 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007624 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013344 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015315 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013924 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010003 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011681 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008823 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010239 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012745 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006667 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020524 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023986 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019306 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009148 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012401 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016243 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014304 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012260 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011614 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012879 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012191 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008306 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008894 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019858 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008854 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015648 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008099 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007982 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010344 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006968 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013569 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.197567
|
||
|
||
|
||
Printed all double excitations greater than 0.006221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6093 % / 1.9303 %
|
||
|
||
||T1||/||T2|| : 6.1948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.587088 |
|
||
| 2 3 | 2 1 | 29 | | -0.339688 |
|
||
| 3 2 | 1 1 | 13 | | -0.587088 |
|
||
| 3 2 | 2 1 | 14 | | 0.339688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.007197 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007197 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007745 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007745 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007745 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007745 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011106 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.015952 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.021225 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.013171 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.015378 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013879 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009820 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.011361 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.006684 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007032 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.016235 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018069 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011620 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012656 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.009320 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.010423 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.006649 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.008113 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007811 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009346 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.009016 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.010463 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013067 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.021161 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020905 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.024684 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.016454 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.019814 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008445 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009370 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010852 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.012662 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014148 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016575 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007742 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008734 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.006615 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.007448 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.006423 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.011454 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.009002 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.012527 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008317 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011951 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007177 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008021 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007413 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.008446 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007227 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007354 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009284 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.007227 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007354 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009284 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.015513 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.024239 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.028436 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.023342 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.009085 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.013981 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006684 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007032 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.016235 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.018069 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011620 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012656 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009320 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010423 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006649 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.008113 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007811 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009346 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.024239 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.028436 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023342 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011106 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015952 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021225 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007742 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008734 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006615 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007448 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.009085 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013981 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015378 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013879 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009820 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011361 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.009016 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010463 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.013171 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006423 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.021161 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.024684 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019814 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009370 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012662 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016575 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.015513 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013067 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011454 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012527 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011951 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008021 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008446 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.020905 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.009002 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016454 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008317 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008445 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010852 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.007177 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014148 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.197444
|
||
|
||
|
||
Printed all double excitations greater than 0.006374
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.344115
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.344128 9.364194
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.874973985123503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5745 % / 1.8409 %
|
||
|
||
||T1||/||T2|| : 6.3562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 28 | | 0.573703 |
|
||
| 2 3 | 2 1 | 29 | | -0.352080 |
|
||
| 3 2 | 1 1 | 13 | | 0.573703 |
|
||
| 3 2 | 2 1 | 14 | | -0.352080 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007006 |
|
||
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.007006 |
|
||
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007533 |
|
||
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007643 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007643 |
|
||
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007533 |
|
||
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010790 |
|
||
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.015501 |
|
||
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.020661 |
|
||
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.012729 |
|
||
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.015308 |
|
||
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013917 |
|
||
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010001 |
|
||
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011677 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.006494 |
|
||
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006845 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015798 |
|
||
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017573 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011322 |
|
||
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.012346 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.009111 |
|
||
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.010182 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.006474 |
|
||
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007900 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007614 |
|
||
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009118 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008819 |
|
||
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010234 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012245 |
|
||
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.020500 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.019836 |
|
||
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.023961 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.015636 |
|
||
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.019293 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007978 |
|
||
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.009145 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.010341 |
|
||
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.012398 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013564 |
|
||
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016238 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008045 |
|
||
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009032 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006809 |
|
||
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.007690 |
|
||
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006583 |
|
||
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006664 |
|
||
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.011603 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.008845 |
|
||
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.012870 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008090 |
|
||
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012182 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006965 |
|
||
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008304 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007399 |
|
||
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008891 |
|
||
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.007039 |
|
||
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007163 |
|
||
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009063 |
|
||
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.007039 |
|
||
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007163 |
|
||
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009063 |
|
||
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.014283 |
|
||
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.023052 |
|
||
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.027402 |
|
||
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.022533 |
|
||
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007614 |
|
||
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.013334 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.006494 |
|
||
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006845 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.015798 |
|
||
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.017573 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011322 |
|
||
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.012346 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.009111 |
|
||
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.010182 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.006474 |
|
||
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007900 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007614 |
|
||
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009118 |
|
||
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023052 |
|
||
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.027402 |
|
||
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.022533 |
|
||
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010790 |
|
||
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.015501 |
|
||
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.020661 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008045 |
|
||
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009032 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.006809 |
|
||
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.007690 |
|
||
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006583 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.007614 |
|
||
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.013334 |
|
||
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.015308 |
|
||
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013917 |
|
||
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010001 |
|
||
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.011677 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008819 |
|
||
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010234 |
|
||
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.012729 |
|
||
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006664 |
|
||
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020500 |
|
||
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.023961 |
|
||
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.019293 |
|
||
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.009145 |
|
||
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.012398 |
|
||
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016238 |
|
||
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.014283 |
|
||
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012245 |
|
||
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.011603 |
|
||
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.012870 |
|
||
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012182 |
|
||
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008304 |
|
||
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.008891 |
|
||
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.019836 |
|
||
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.008845 |
|
||
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.015636 |
|
||
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008090 |
|
||
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007978 |
|
||
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | 0.010341 |
|
||
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006965 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013564 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
|
||
Printed all single excitations greater than 0.197570
|
||
|
||
|
||
Printed all double excitations greater than 0.006217
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -106.9376722459
|
||
Total MP2 energy: -107.2127634491
|
||
Total CC2 energy: -107.2162497463
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2411455 | 6.56190 | 52925.308 | 92.57 |
|
||
| ^1A1 | 2 | 0.3197675 | 8.70132 | 70180.858 | 93.14 |
|
||
| ^1A1 | 3 | 0.3225589 | 8.77727 | 70793.486 | 92.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2403988 | 6.54159 | 52761.448 | 97.01 |
|
||
| ^3A1 | 2 | 0.3134483 | 8.52936 | 68793.946 | 97.70 |
|
||
| ^3A1 | 3 | 0.3178609 | 8.64944 | 69762.408 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2519544 | 6.85603 | 55297.601 | 92.73 |
|
||
| ^1B1 | 2 | 0.3103782 | 8.44582 | 68120.135 | 92.59 |
|
||
| ^1B1 | 3 | 0.3334422 | 9.07342 | 73182.107 | 92.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2510630 | 6.83177 | 55101.952 | 97.42 |
|
||
| ^3B1 | 2 | 0.3092441 | 8.41496 | 67871.234 | 97.10 |
|
||
| ^3B1 | 3 | 0.3311771 | 9.01179 | 72684.982 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2519544 | 6.85603 | 55297.601 | 92.73 |
|
||
| ^1B2 | 2 | 0.3103782 | 8.44582 | 68120.135 | 92.59 |
|
||
| ^1B2 | 3 | 0.3334422 | 9.07342 | 73182.107 | 92.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2510630 | 6.83177 | 55101.952 | 97.42 |
|
||
| ^3B2 | 2 | 0.3092441 | 8.41496 | 67871.234 | 97.10 |
|
||
| ^3B2 | 3 | 0.3311771 | 9.01179 | 72684.982 | 97.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3197674 | 8.70131 | 70180.823 | 92.81 |
|
||
| ^1A2 | 2 | 0.3210113 | 8.73516 | 70453.846 | 93.04 |
|
||
| ^1A2 | 3 | 0.3974182 | 10.81430 | 87223.205 | 92.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3178628 | 8.64949 | 69762.819 | 97.55 |
|
||
| ^3A2 | 2 | 0.3206902 | 8.72642 | 70383.362 | 97.42 |
|
||
| ^3A2 | 3 | 0.3958824 | 10.77251 | 86886.140 | 97.35 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.9751042962
|
||
2 ^1A1 -106.8964822282
|
||
3 ^1A1 -106.8936908891
|
||
1 ^3A1 -106.9758509002
|
||
2 ^3A1 -106.9028014629
|
||
3 ^3A1 -106.8983888252
|
||
1 ^1B1 -106.9642953361
|
||
2 ^1B1 -106.9058715688
|
||
3 ^1B1 -106.8828075288
|
||
1 ^3B1 -106.9651867778
|
||
2 ^3B1 -106.9070056495
|
||
3 ^3B1 -106.8850725988
|
||
1 ^1B2 -106.9642953361
|
||
2 ^1B2 -106.9058715688
|
||
3 ^1B2 -106.8828075288
|
||
1 ^3B2 -106.9651867778
|
||
2 ^3B2 -106.9070056495
|
||
3 ^3B2 -106.8850725988
|
||
1 ^1A2 -106.8964823868
|
||
2 ^1A2 -106.8952384013
|
||
3 ^1A2 -106.8188315790
|
||
1 ^3A2 -106.8983869533
|
||
2 ^3A2 -106.8955595476
|
||
3 ^3A2 -106.8203673586
|
||
|
||
|
||
Total SCF energy: -106.9376722459
|
||
Total RSTAR energy: -107.2162497463
|
||
Total CCSD energy: -107.2109911764
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2798260 | 7.61445 | 61414.716 | 95.46 |
|
||
| ^1A1 | 2 | 0.3470663 | 9.44415 | 76172.238 | 95.46 |
|
||
| ^1A1 | 3 | 0.3603799 | 9.80643 | 79094.235 | 95.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2780949 | 7.56735 | 61034.782 | 98.37 |
|
||
| ^3A1 | 2 | 0.3365951 | 9.15922 | 73874.094 | 98.69 |
|
||
| ^3A1 | 3 | 0.3433273 | 9.34241 | 75351.641 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2817392 | 7.66651 | 61834.608 | 95.29 |
|
||
| ^1B1 | 2 | 0.3471828 | 9.44733 | 76197.824 | 95.52 |
|
||
| ^1B1 | 3 | 0.3632571 | 9.88473 | 79725.716 | 95.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2785878 | 7.58076 | 61142.955 | 98.48 |
|
||
| ^3B1 | 2 | 0.3448535 | 9.38394 | 75686.592 | 98.46 |
|
||
| ^3B1 | 3 | 0.3599195 | 9.79391 | 78993.197 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2817392 | 7.66651 | 61834.608 | 95.29 |
|
||
| ^1B2 | 2 | 0.3471828 | 9.44733 | 76197.824 | 95.52 |
|
||
| ^1B2 | 3 | 0.3632571 | 9.88473 | 79725.716 | 95.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2785878 | 7.58076 | 61142.955 | 98.48 |
|
||
| ^3B2 | 2 | 0.3448535 | 9.38394 | 75686.592 | 98.46 |
|
||
| ^3B2 | 3 | 0.3599195 | 9.79391 | 78993.197 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3470636 | 9.44408 | 76171.657 | 95.29 |
|
||
| ^1A2 | 2 | 0.3484358 | 9.48142 | 76472.809 | 95.53 |
|
||
| ^1A2 | 3 | 0.4287118 | 11.66584 | 94091.367 | 95.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3433254 | 9.34236 | 75351.224 | 98.59 |
|
||
| ^3A2 | 2 | 0.3479025 | 9.46691 | 76355.782 | 98.51 |
|
||
| ^3A2 | 3 | 0.4267140 | 11.61148 | 93652.892 | 98.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.9311651372
|
||
2 ^1A1 -106.8639249178
|
||
3 ^1A1 -106.8506113203
|
||
1 ^3A1 -106.9328962445
|
||
2 ^3A1 -106.8743960358
|
||
3 ^3A1 -106.8676638363
|
||
1 ^1B1 -106.9292519702
|
||
2 ^1B1 -106.8638083430
|
||
3 ^1B1 -106.8477340824
|
||
1 ^3B1 -106.9324033724
|
||
2 ^3B1 -106.8661376877
|
||
3 ^3B1 -106.8510716867
|
||
1 ^1B2 -106.9292519702
|
||
2 ^1B2 -106.8638083430
|
||
3 ^1B2 -106.8477340824
|
||
1 ^3B2 -106.9324033724
|
||
2 ^3B2 -106.8661376877
|
||
3 ^3B2 -106.8510716867
|
||
1 ^1A2 -106.8639275688
|
||
2 ^1A2 -106.8625554171
|
||
3 ^1A2 -106.7822793589
|
||
1 ^3A2 -106.8676657341
|
||
2 ^3A2 -106.8630886317
|
||
3 ^3A2 -106.7842771980
|
||
|
||
|
||
Total SCF energy: -106.9376722459
|
||
Total RSTAR energy: -107.2109911764
|
||
Total CC3 energy: -107.2191018011
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2765523 | 7.52537 | 60696.221 | 91.75 |
|
||
| ^1A1 | 2 | 0.3471247 | 9.44574 | 76185.061 | 92.75 |
|
||
| ^1A1 | 3 | 0.3585912 | 9.75776 | 78701.676 | 92.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2751927 | 7.48837 | 60397.818 | 96.72 |
|
||
| ^3A1 | 2 | 0.3383036 | 9.20571 | 74249.060 | 97.77 |
|
||
| ^3A1 | 3 | 0.3441293 | 9.36423 | 75527.648 | 97.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2805984 | 7.63547 | 61584.235 | 92.10 |
|
||
| ^1B1 | 2 | 0.3452150 | 9.39378 | 75765.923 | 92.05 |
|
||
| ^1B1 | 3 | 0.3633161 | 9.88634 | 79738.677 | 92.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2784084 | 7.57588 | 61103.590 | 97.28 |
|
||
| ^3B1 | 2 | 0.3433937 | 9.34422 | 75366.200 | 97.06 |
|
||
| ^3B1 | 3 | 0.3604085 | 9.80721 | 79100.524 | 97.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2805984 | 7.63547 | 61584.235 | 92.10 |
|
||
| ^1B2 | 2 | 0.3452150 | 9.39378 | 75765.923 | 92.05 |
|
||
| ^1B2 | 3 | 0.3633161 | 9.88634 | 79738.677 | 92.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2784084 | 7.57588 | 61103.590 | 97.28 |
|
||
| ^3B2 | 2 | 0.3433937 | 9.34422 | 75366.200 | 97.06 |
|
||
| ^3B2 | 3 | 0.3604085 | 9.80721 | 79100.524 | 97.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3471266 | 9.44579 | 76185.475 | 92.41 |
|
||
| ^1A2 | 2 | 0.3485549 | 9.48466 | 76498.960 | 92.62 |
|
||
| ^1A2 | 3 | 0.4284387 | 11.65841 | 94031.418 | 92.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3441278 | 9.36419 | 75527.325 | 97.58 |
|
||
| ^3A2 | 2 | 0.3481961 | 9.47490 | 76420.204 | 97.46 |
|
||
| ^3A2 | 3 | 0.4267770 | 11.61319 | 93666.734 | 97.29 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.9425494665
|
||
2 ^1A1 -106.8719771184
|
||
3 ^1A1 -106.8605105748
|
||
1 ^3A1 -106.9439090915
|
||
2 ^3A1 -106.8807981862
|
||
3 ^3A1 -106.8749725146
|
||
1 ^1B1 -106.9385033796
|
||
2 ^1B1 -106.8738868503
|
||
3 ^1B1 -106.8557856549
|
||
1 ^3B1 -106.9406933580
|
||
2 ^3B1 -106.8757081233
|
||
3 ^3B1 -106.8586932932
|
||
1 ^1B2 -106.9385033796
|
||
2 ^1B2 -106.8738868503
|
||
3 ^1B2 -106.8557856549
|
||
1 ^3B2 -106.9406933580
|
||
2 ^3B2 -106.8757081233
|
||
3 ^3B2 -106.8586932932
|
||
1 ^1A2 -106.8719752322
|
||
2 ^1A2 -106.8705468898
|
||
3 ^1A2 -106.7906631304
|
||
1 ^3A2 -106.8749739851
|
||
2 ^3A2 -106.8709057272
|
||
3 ^3A2 -106.7923247542
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 5814.113 710.317
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:45 2019
|
||
Host name : nazare062.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 hour 36 minutes 56 seconds
|
||
Total wall time used in DALTON: 11 minutes 51 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:45 2019
|
||
Host name : nazare062.cluster
|