8747 lines
376 KiB
Plaintext
8747 lines
376 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
|
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the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
|
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|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 16:39:12 2019
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Host name : nazare065.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/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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||
|
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Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
|
||
|
||
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||
Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=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 1.800
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||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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-pVDZ"
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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-pVDZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
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||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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||
9 : 0.00000000 0.00000000 0.48545441 Isotope 1
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3 : 0.00000000 0.00000000 -1.31454559 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 12.0000 54 30
|
||
----------------------------------------------------------------------
|
||
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 -1.3145455933
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067
|
||
|
||
|
||
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 : 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "F " and "Li ".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F Li 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 4.648794 0.000000 1.000000 0.000000
|
||
IC 4.648794 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 108711.85 MHz ( 3.626237 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 15.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 F s 16
|
||
10 F s 17
|
||
11 F s 18
|
||
12 F pz 21
|
||
13 F pz 24
|
||
14 F dxx 25
|
||
15 F dyy 28
|
||
16 F dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 Li px 4
|
||
18 Li px 7
|
||
19 Li dxz 12
|
||
20 F px 19
|
||
21 F px 22
|
||
22 F dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 Li py 5
|
||
24 Li py 8
|
||
25 Li dyz 14
|
||
26 F py 20
|
||
27 F py 23
|
||
28 F dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 Li dxy 11
|
||
30 F dxy 26
|
||
|
||
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 0.42545288 1.08139329 3.60713973
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.08 seconds
|
||
Total wall time used in HERMIT: 0.03 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
|
||
-26.383914 -2.750428 -1.457488 -0.612589 -0.179786
|
||
-0.104995
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.743120 -0.116880
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.743120 -0.116880
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:39:12 2019
|
||
Host name : nazare065.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 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** 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
|
||
-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 )
|
||
@ 1 -106.312291778 1.59D+00 -1.06D+02 4 1 1 0
|
||
Virial theorem: -V/T = 1.954421
|
||
@ MULPOP Li 0.58; F -0.58;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -106.421320635 5.29D-01 -1.09D-01 4 1 1 0
|
||
Virial theorem: -V/T = 1.978639
|
||
@ MULPOP Li 0.55; F -0.55;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -106.439942362 1.82D-01 -1.86D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.970767
|
||
@ MULPOP Li 0.61; F -0.61;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -106.444726874 6.26D-02 -4.78D-03 4 1 1 0
|
||
Virial theorem: -V/T = 1.973430
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -106.445715296 1.62D-02 -9.88D-04 4 1 1 0
|
||
Virial theorem: -V/T = 1.973262
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -106.445801372 3.91D-03 -8.61D-05 4 1 1 0
|
||
Virial theorem: -V/T = 1.973242
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -106.445804847 9.62D-04 -3.47D-06 4 1 1 0
|
||
Virial theorem: -V/T = 1.973290
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -106.445805003 1.36D-04 -1.56D-07 4 1 1 0
|
||
Virial theorem: -V/T = 1.973283
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -106.445805007 1.54D-05 -4.34D-09 4 1 1 0
|
||
Virial theorem: -V/T = 1.973283
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -106.445805007 3.77D-06 -3.71D-11 4 1 1 0
|
||
Virial theorem: -V/T = 1.973283
|
||
@ MULPOP Li 0.60; F -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -106.445805007 8.14D-07 -1.85D-12 4 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -106.445805006943 8.14D-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 -26.10824083 -2.51915587 -1.38119557 -0.46908277 0.01437499
|
||
0.08164193 0.15427687 0.33846215 0.37965109 0.49481867
|
||
0.78825114 1.99310866 2.48665538 4.06805056 4.20782487
|
||
8.27979612
|
||
|
||
2 B1 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095
|
||
3.99549246
|
||
|
||
3 B2 -0.57109158 0.05450643 0.24425864 0.44416473 1.83727095
|
||
3.99549246
|
||
|
||
4 A2 0.37965109 4.06805056
|
||
|
||
E(LUMO) : 0.01437499 au (symmetry 1)
|
||
- E(HOMO) : -0.46908277 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.48345776 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.033 0.008
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -106.445805006943
|
||
@ Nuclear repulsion: 15.000000000000
|
||
@ Electronic energy: -121.445805006943
|
||
|
||
@ Final gradient norm: 0.000000813793
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:39:12 2019
|
||
Host name : nazare065.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 0.0006 0.9169 0.4208 -0.5344 0.1398 -0.2250 0.1544
|
||
2 Li :s 0.0019 -0.0188 0.0864 -0.3773 0.0385 -0.3084 0.7660
|
||
3 Li :s -0.0002 -0.0038 0.0133 -0.1035 -0.9467 0.6886 -1.4448
|
||
4 Li :pz 0.0006 0.0019 -0.0623 0.1212 0.0576 -0.3570 -0.7705
|
||
5 Li :pz -0.0002 -0.0011 0.0193 -0.0932 0.5371 1.0059 0.4031
|
||
6 Li :dxx -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928
|
||
7 Li :dyy -0.0003 0.0042 -0.0275 0.1035 0.0269 0.0692 0.1928
|
||
8 Li :dzz -0.0002 0.0051 -0.0340 0.0685 0.0184 -0.0516 0.2529
|
||
9 F :s 1.0009 -0.0046 0.0049 0.0147 -0.0073 -0.0070 -0.0194
|
||
10 F :s 0.0063 0.2156 -0.9468 0.0874 0.0071 -0.0883 -0.0586
|
||
11 F :s -0.0034 -0.0547 -0.0292 -0.0325 0.0874 0.0971 0.2547
|
||
12 F :pz -0.0006 -0.1386 0.0124 -1.0487 0.0692 -0.1286 0.0146
|
||
13 F :pz 0.0005 0.0470 0.0124 -0.0111 -0.0286 -0.0033 -0.1734
|
||
16 F :dzz -0.0007 0.0103 -0.0059 0.0134 0.0016 -0.0027 -0.0031
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 Li :s -0.4175 0.0000 0.4248 -1.6307 0.9299 -1.6180 0.0000
|
||
2 Li :s -0.7720 0.0000 0.9376 -5.3328 1.7959 -3.3542 0.0000
|
||
3 Li :s 0.6734 -0.0000 -0.5749 -0.0918 -0.0593 0.4356 -0.0000
|
||
4 Li :pz -0.8089 -0.0000 1.3335 -0.5561 -0.4631 -0.9445 0.0000
|
||
5 Li :pz 0.4604 0.0000 -0.4660 0.2301 0.0590 0.3288 -0.0000
|
||
6 Li :dxx -0.2515 -0.4996 -0.2246 1.3483 -0.3173 0.6026 0.0387
|
||
7 Li :dyy -0.2515 0.4996 -0.2246 1.3483 -0.3173 0.6026 -0.0387
|
||
8 Li :dzz 0.3369 -0.0000 0.6839 1.2223 -0.7683 0.4334 -0.0000
|
||
9 F :s 0.0111 0.0000 0.0558 -0.0137 -0.1305 -0.7455 0.0000
|
||
10 F :s 0.2201 0.0000 -0.1158 0.0844 -0.5799 -2.9842 0.0000
|
||
11 F :s 0.1152 0.0000 -1.2032 0.8143 0.8468 4.9590 -0.0000
|
||
12 F :pz -0.1848 -0.0000 -0.1375 -0.1140 -1.3301 0.2300 -0.0000
|
||
13 F :pz -0.0745 0.0000 -0.2340 -0.2195 2.2399 -0.6788 0.0000
|
||
14 F :dxx 0.0008 -0.0058 0.0179 -0.0055 -0.0529 -0.1169 -0.5010
|
||
15 F :dyy 0.0008 0.0058 0.0179 -0.0055 -0.0529 -0.1169 0.5010
|
||
16 F :dzz 0.0071 -0.0000 0.0183 0.0054 0.0148 -0.2052 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :px -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282
|
||
2 Li :px 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672
|
||
3 Li :dxz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094
|
||
4 F :px -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719
|
||
5 F :px -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054
|
||
6 F :dxz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 Li :py -0.1602 0.1554 1.2417 0.7839 -0.6896 0.1282
|
||
2 Li :py 0.0395 -1.0839 -0.6915 -0.2959 0.2256 -0.0672
|
||
3 Li :dyz -0.0244 0.0899 -0.3412 1.1300 -0.4666 0.0094
|
||
4 F :py -0.8942 0.0897 -0.2298 -0.2786 -1.4207 0.0719
|
||
5 F :py -0.0507 -0.0299 -0.1072 -0.4918 2.1620 -0.1054
|
||
6 F :dyz 0.0231 -0.0012 -0.0016 0.0100 0.0175 1.0023
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 Li :dxy -0.9992 -0.0774
|
||
2 F :dxy -0.0116 1.0021
|
||
|
||
Total CPU time used in SIRIUS : 0.06 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:39:12 2019
|
||
Host name : nazare065.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -106.6561383896497546
|
||
Iter. 1: Coupled cluster CC2 energy : -106.6557967772832995
|
||
Iter. 2: Coupled cluster CC2 energy : -106.6595297060094936
|
||
Iter. 3: Coupled cluster CC2 energy : -106.6609653953482990
|
||
Iter. 4: Coupled cluster CC2 energy : -106.6613456295156652
|
||
Iter. 5: Coupled cluster CC2 energy : -106.6614359870614237
|
||
Iter. 6: Coupled cluster CC2 energy : -106.6615238603185958
|
||
Iter. 7: Coupled cluster CC2 energy : -106.6615548052381968
|
||
Iter. 8: Coupled cluster CC2 energy : -106.6615534862323500
|
||
Iter. 9: Coupled cluster CC2 energy : -106.6615524293538755
|
||
Iter. 10: Coupled cluster CC2 energy : -106.6615521210923418
|
||
Iter. 11: Coupled cluster CC2 energy : -106.6615510670249449
|
||
Iter. 12: Coupled cluster CC2 energy : -106.6615507578174658
|
||
Iter. 13: Coupled cluster CC2 energy : -106.6615507126808353
|
||
Iter. 14: Coupled cluster CC2 energy : -106.6615506272936358
|
||
Iter. 15: Coupled cluster CC2 energy : -106.6615506009376730
|
||
Iter. 16: Coupled cluster CC2 energy : -106.6615506021371118
|
||
|
||
CC2 energy converged to within 0.10D-07 is -106.661550602137
|
||
Final 2-norm of the CC vector function: 2.96266757D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.4458050069
|
||
|
||
Total MP2 energy: -106.6561383896
|
||
|
||
Total CC2 energy: -106.6615506021
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1441935720 3.9237066877
|
||
2 0.2347382139 6.3875517285
|
||
3 0.2925759250 7.9613959060
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.517357030157967
|
||
@@ 1 2 -106.426812388187969
|
||
@@ 1 3 -106.368974677130112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8639 %
|
||
|
||
Double Excitation Contribution : 9.1361 %
|
||
|
||
||T1||/||T2|| : 3.1537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.855193 |
|
||
| 1 1 | 2 4 | 38 | | -0.266337 |
|
||
| 1 1 | 3 4 | 39 | | -0.305706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.091892 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.115018 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.082636 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.082781 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.073403 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.082781 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.073403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.190645
|
||
|
||
Printed all double excitations greater than 0.060452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7483 %
|
||
|
||
Double Excitation Contribution : 8.2517 %
|
||
|
||
||T1||/||T2|| : 3.3345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.221530 |
|
||
| 1 1 | 2 4 | 38 | | 0.899443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.109752 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.075335 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.061777 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.076772 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.080589 |
|
||
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.060511 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.076772 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.080589 |
|
||
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.060511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9548
|
||
|
||
Printed all single excitations greater than 0.191571
|
||
|
||
Printed all double excitations greater than 0.057452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.4497 %
|
||
|
||
Double Excitation Contribution : 9.5503 %
|
||
|
||
||T1||/||T2|| : 3.0775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.339267 |
|
||
| 1 1 | 3 4 | 39 | | 0.880355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.093349 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.107362 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.091134 |
|
||
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.062795 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.086380 |
|
||
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.076899 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.086380 |
|
||
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.076899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.190210
|
||
|
||
Printed all double excitations greater than 0.061807
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 38
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1449263957 3.9436478353
|
||
2 0.2326874610 6.3317479028
|
||
3 0.2919572180 7.9445600320
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.516624206446451
|
||
@@ 1 2 -106.428863141111691
|
||
@@ 1 3 -106.369593384133495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9156 % / 1.8603 %
|
||
|
||
||T1||/||T2|| : 5.9181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.876592 |
|
||
| 1 1 | 2 4 | 38 | | -0.300964 |
|
||
| 1 1 | 3 4 | 39 | | -0.314300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.037012 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042185 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.036328 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.043068 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (+) 1312 | 0.033993 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.037650 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.036328 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.043068 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (+) 1577 | 0.033993 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.037650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.197205
|
||
|
||
|
||
Printed all double excitations greater than 0.033322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9659 % / 2.1100 %
|
||
|
||
||T1||/||T2|| : 5.6135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.247699 |
|
||
| 1 1 | 2 4 | 38 | | 0.915746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.061302 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.045512 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.035530 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.039232 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (+) 1313 | 0.035999 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.040979 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.035530 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.039232 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (+) 1578 | 0.035999 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.040979 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
|
||
Printed all double excitations greater than 0.035076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4721 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0785 % / 2.4493 %
|
||
|
||
||T1||/||T2|| : 5.2293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.350131 |
|
||
| 1 1 | 3 4 | 39 | | 0.907359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.050387 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.048960 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.042289 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.039016 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.044659 |
|
||
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.039532 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.039016 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.044659 |
|
||
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.039532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.196440
|
||
|
||
|
||
Printed all double excitations greater than 0.037565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2217311566 6.0336116932
|
||
2 0.2949831826 8.0269007171
|
||
3 0.3370892818 9.1726659598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.439819445550967
|
||
@@ 2 2 -106.366567419540402
|
||
@@ 2 3 -106.324461320347595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7618 %
|
||
|
||
Double Excitation Contribution : 9.2382 %
|
||
|
||
||T1||/||T2|| : 3.1344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.914593 |
|
||
| 2 1 | 2 4 | 17 | | -0.252283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.088276 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.084477 |
|
||
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061587 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.086084 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.083045 |
|
||
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061507 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.101664 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.115793 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.087494 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.064531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.190538
|
||
|
||
Printed all double excitations greater than 0.060789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1531 %
|
||
|
||
Double Excitation Contribution : 7.8469 %
|
||
|
||
||T1||/||T2|| : 3.4269
|
||
|
||
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 | 21 | | 0.862247 |
|
||
| 1 2 | 2 1 | 22 | | -0.287842 |
|
||
| 1 2 | 3 1 | 23 | | -0.287746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.085964 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.081028 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.069857 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.098533 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.078918 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.081244 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.068165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.191993
|
||
|
||
Printed all double excitations greater than 0.056025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8400 %
|
||
|
||
Double Excitation Contribution : 8.1600 %
|
||
|
||
||T1||/||T2|| : 3.3548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.240498 |
|
||
| 2 1 | 2 4 | 17 | | 0.923581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.089359 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092538 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.079259 |
|
||
| 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059919 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.092381 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.073201 |
|
||
| 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.057485 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.081827 |
|
||
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.072069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.191666
|
||
|
||
Printed all double excitations greater than 0.057131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2210058373 6.0138747520
|
||
2 0.2931122779 7.9759908107
|
||
3 0.3342171381 9.0945109557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.440544764815343
|
||
@@ 2 2 -106.368438324232557
|
||
@@ 2 3 -106.327333463987955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9459 % / 2.3274 %
|
||
|
||
||T1||/||T2|| : 5.4360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.938212 |
|
||
| 2 1 | 2 4 | 17 | | -0.276454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.036456 |
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044366 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.039064 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.043003 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.040160 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044084 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038685 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.042521 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.047686 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.056285 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.045405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
|
||
Printed all double excitations greater than 0.036185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7563 % / 1.8201 %
|
||
|
||
||T1||/||T2|| : 6.1494
|
||
|
||
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 | 21 | | 0.873517 |
|
||
| 1 2 | 2 1 | 22 | | -0.319703 |
|
||
| 1 2 | 3 1 | 23 | | -0.294193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.037819 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.039077 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | -0.035531 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.043912 |
|
||
| 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.032799 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.039328 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.035063 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.040973 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.034429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.197407
|
||
|
||
|
||
Printed all double excitations greater than 0.032102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8164 % / 2.0380 %
|
||
|
||
||T1||/||T2|| : 5.8339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.263828 |
|
||
| 2 1 | 2 4 | 17 | | 0.942380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.041700 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.045884 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.039822 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.039639 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | (+) 979 | 0.034350 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.036827 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.037111 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.041511 |
|
||
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.036597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197125
|
||
|
||
|
||
Printed all double excitations greater than 0.033790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2217311566 6.0336116932
|
||
2 0.2949831826 8.0269007171
|
||
3 0.3370892818 9.1726659598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.439819445550967
|
||
@@ 3 2 -106.366567419540388
|
||
@@ 3 3 -106.324461320347595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7618 %
|
||
|
||
Double Excitation Contribution : 9.2382 %
|
||
|
||
||T1||/||T2|| : 3.1344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.914593 |
|
||
| 3 1 | 2 4 | 17 | | -0.252283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.086084 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.083045 |
|
||
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.061507 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.088276 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.084477 |
|
||
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.061587 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.101664 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.115793 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.087494 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.064531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.190538
|
||
|
||
Printed all double excitations greater than 0.060789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1531 %
|
||
|
||
Double Excitation Contribution : 7.8469 %
|
||
|
||
||T1||/||T2|| : 3.4269
|
||
|
||
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 | 23 | | 0.862247 |
|
||
| 1 3 | 2 1 | 24 | | -0.287842 |
|
||
| 1 3 | 3 1 | 25 | | -0.287746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.068165 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.098533 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.078918 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.085964 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.081028 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.069857 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.081244 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.191993
|
||
|
||
Printed all double excitations greater than 0.056025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8400 %
|
||
|
||
Double Excitation Contribution : 8.1600 %
|
||
|
||
||T1||/||T2|| : 3.3548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.240498 |
|
||
| 3 1 | 2 4 | 17 | | 0.923581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.089359 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092538 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.079259 |
|
||
| 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.059919 |
|
||
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.081827 |
|
||
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.072069 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.092381 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.073201 |
|
||
| 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.057485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
Printed all single excitations greater than 0.191666
|
||
|
||
Printed all double excitations greater than 0.057131
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2210058373 6.0138747520
|
||
2 0.2931122779 7.9759908107
|
||
3 0.3342171381 9.0945109557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.440544764815343
|
||
@@ 3 2 -106.368438324232557
|
||
@@ 3 3 -106.327333463987955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7266 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9459 % / 2.3274 %
|
||
|
||
||T1||/||T2|| : 5.4360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.938212 |
|
||
| 3 1 | 2 4 | 17 | | -0.276454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.044084 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.042521 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.036456 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.044366 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.039064 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.043003 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.047686 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.056285 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.045405 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.040160 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
|
||
Printed all single excitations greater than 0.196699
|
||
|
||
|
||
Printed all double excitations greater than 0.036185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9760 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7563 % / 1.8201 %
|
||
|
||
||T1||/||T2|| : 6.1494
|
||
|
||
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 | 23 | | 0.873517 |
|
||
| 1 3 | 2 1 | 24 | | -0.319703 |
|
||
| 1 3 | 3 1 | 25 | | -0.294193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.034429 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.043912 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.039328 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.037819 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.039077 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | -0.035531 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.040973 |
|
||
| 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | -0.032799 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.035063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.197407
|
||
|
||
|
||
Printed all double excitations greater than 0.032102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0945 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8164 % / 2.0380 %
|
||
|
||
||T1||/||T2|| : 5.8339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.263828 |
|
||
| 3 1 | 2 4 | 17 | | 0.942380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.041700 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.045884 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.039822 |
|
||
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.041511 |
|
||
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.036597 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.039639 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | (+) 984 | 0.034350 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.036827 |
|
||
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.037111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.197125
|
||
|
||
|
||
Printed all double excitations greater than 0.033790
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3685754197 10.0294473568
|
||
2 0.3700703609 10.0701267748
|
||
3 0.4584611291 12.4753619289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.292975182398763
|
||
@@ 4 2 -106.291480241250056
|
||
@@ 4 3 -106.203089473051989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0779 %
|
||
|
||
Double Excitation Contribution : 7.9221 %
|
||
|
||
||T1||/||T2|| : 3.4092
|
||
|
||
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 | 14 | | 0.651889 |
|
||
| 3 2 | 1 1 | 9 | | 0.651842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.068183 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.062550 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060215 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.059480 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.067745 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.060211 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.059487 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067749 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.068187 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.062555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9437
|
||
|
||
Printed all single excitations greater than 0.191914
|
||
|
||
Printed all double excitations greater than 0.056293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2590 %
|
||
|
||
Double Excitation Contribution : 7.7410 %
|
||
|
||
||T1||/||T2|| : 3.4523
|
||
|
||
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 | 14 | | 0.653077 |
|
||
| 3 2 | 1 1 | 9 | | -0.653037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.067376 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.062427 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.060007 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.059715 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.067999 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.060004 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.059717 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.068006 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.067379 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.062431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.192103
|
||
|
||
Printed all double excitations greater than 0.055645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9664 %
|
||
|
||
Double Excitation Contribution : 8.0336 %
|
||
|
||
||T1||/||T2|| : 3.3834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | -0.956199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.087359 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.096879 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.086665 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.081595 |
|
||
| 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | -0.063583 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.086665 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.081595 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.080021 |
|
||
| 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | -0.063583 |
|
||
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.064765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
Printed all single excitations greater than 0.191798
|
||
|
||
Printed all double excitations greater than 0.056687
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3665053123 9.9731168678
|
||
2 0.3696822648 10.0595661427
|
||
3 0.4594171889 12.5013776397
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.295045289842250
|
||
@@ 4 2 -106.291868337350635
|
||
@@ 4 3 -106.202133413241100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9987 % / 1.9425 %
|
||
|
||
||T1||/||T2|| : 5.7445
|
||
|
||
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 | 14 | | 0.662013 |
|
||
| 2 3 | 2 1 | 15 | | -0.200626 |
|
||
| 3 2 | 1 1 | 9 | | 0.662022 |
|
||
| 3 2 | 2 1 | 10 | | -0.200629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.007194 |
|
||
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | -0.007194 |
|
||
| 1 2 3 1 | 12 1 1 3 | 34 11 | (-) 374 | 0.006912 |
|
||
| 3 1 1 2 | 1 2 3 1 | 11 22 | (-) 725 | -0.006912 |
|
||
| 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.008979 |
|
||
| 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.009752 |
|
||
| 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.010322 |
|
||
| 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.011941 |
|
||
| 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.013750 |
|
||
| 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.014230 |
|
||
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.017525 |
|
||
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.018248 |
|
||
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007266 |
|
||
| 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | -0.008979 |
|
||
| 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | 0.009752 |
|
||
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | 0.025016 |
|
||
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | -0.026595 |
|
||
| 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | 0.013749 |
|
||
| 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | -0.014230 |
|
||
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | 0.017525 |
|
||
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | -0.018248 |
|
||
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | -0.021219 |
|
||
| 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.008573 |
|
||
| 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.009012 |
|
||
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.016795 |
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.033760 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.031445 |
|
||
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.021219 |
|
||
| 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | 0.010323 |
|
||
| 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | -0.011941 |
|
||
| 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | 0.008573 |
|
||
| 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | -0.009012 |
|
||
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | 0.014924 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | -0.029721 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | -0.027852 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.026199 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.030058 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.030662 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034213 |
|
||
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.025017 |
|
||
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.026595 |
|
||
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.014924 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.024572 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.029722 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.025502 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.027853 |
|
||
| 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.018782 |
|
||
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.019216 |
|
||
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.007810 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.026200 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.030058 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.030662 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.034213 |
|
||
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | -0.019216 |
|
||
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | 0.016795 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.033759 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.031445 |
|
||
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | -0.024571 |
|
||
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | 0.007266 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | 0.007810 |
|
||
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | -0.025502 |
|
||
| 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | -0.018782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
|
||
Printed all single excitations greater than 0.197037
|
||
|
||
|
||
Printed all double excitations greater than 0.006860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9283 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0364 % / 2.0353 %
|
||
|
||
||T1||/||T2|| : 5.6174
|
||
|
||
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 | 14 | | -0.668442 |
|
||
| 3 2 | 1 1 | 9 | | 0.668451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 360 | 0.007276 |
|
||
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 657 | 0.007275 |
|
||
| 4 1 1 1 | 2 4 3 3 | 6 28 | (+) 1648 | -0.009096 |
|
||
| 4 1 1 1 | 2 4 3 3 | 6 28 | (-) 1648 | 0.009883 |
|
||
| 4 1 1 1 | 2 4 4 3 | 8 28 | (+) 1650 | 0.010457 |
|
||
| 4 1 1 1 | 2 4 4 3 | 8 28 | (-) 1650 | -0.012098 |
|
||
| 4 1 1 1 | 2 5 1 3 | 2 29 | (+) 1662 | 0.013947 |
|
||
| 4 1 1 1 | 2 5 1 3 | 2 29 | (-) 1662 | -0.014438 |
|
||
| 4 1 1 1 | 2 5 2 3 | 4 29 | (+) 1664 | 0.017753 |
|
||
| 4 1 1 1 | 2 5 2 3 | 4 29 | (-) 1664 | -0.018488 |
|
||
| 4 1 1 1 | 1 9 1 3 | 1 33 | (-) 1733 | 0.007319 |
|
||
| 4 1 1 1 | 2 8 4 4 | 8 44 | (+) 1938 | 0.009096 |
|
||
| 4 1 1 1 | 2 8 4 4 | 8 44 | (-) 1938 | -0.009883 |
|
||
| 4 1 1 1 | 2 9 1 4 | 2 45 | (+) 1950 | -0.025381 |
|
||
| 4 1 1 1 | 2 9 1 4 | 2 45 | (-) 1950 | 0.027004 |
|
||
| 4 1 1 1 | 2 9 2 4 | 4 45 | (+) 1952 | -0.013946 |
|
||
| 4 1 1 1 | 2 9 2 4 | 4 45 | (-) 1952 | 0.014437 |
|
||
| 4 1 1 1 | 2 9 3 4 | 6 45 | (+) 1954 | -0.017753 |
|
||
| 4 1 1 1 | 2 9 3 4 | 6 45 | (-) 1954 | 0.018488 |
|
||
| 4 1 1 1 | 1 10 1 4 | 1 46 | (-) 1967 | 0.021501 |
|
||
| 3 1 2 1 | 3 4 1 3 | 11 28 | (+) 1653 | 0.008675 |
|
||
| 3 1 2 1 | 3 4 1 3 | 11 28 | (-) 1653 | -0.009124 |
|
||
| 3 1 2 1 | 1 5 1 3 | 9 29 | (-) 1669 | 0.019381 |
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.034793 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.032062 |
|
||
| 3 1 2 1 | 4 5 1 3 | 12 29 | (-) 1672 | -0.021502 |
|
||
| 3 1 2 1 | 2 8 1 4 | 10 44 | (+) 1940 | -0.010457 |
|
||
| 3 1 2 1 | 2 8 1 4 | 10 44 | (-) 1940 | 0.012099 |
|
||
| 3 1 2 1 | 5 8 1 4 | 13 44 | (+) 1943 | -0.008675 |
|
||
| 3 1 2 1 | 5 8 1 4 | 13 44 | (-) 1943 | 0.009123 |
|
||
| 3 1 2 1 | 3 9 1 4 | 11 45 | (-) 1959 | -0.015585 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | (-) 1960 | 0.030369 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | (-) 1961 | 0.028291 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.026641 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.030539 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.031183 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034773 |
|
||
| 2 1 3 1 | 5 4 1 3 | 18 28 | (+) 1660 | 0.025381 |
|
||
| 2 1 3 1 | 5 4 1 3 | 18 28 | (-) 1660 | -0.027005 |
|
||
| 2 1 3 1 | 1 5 1 3 | 14 29 | (-) 1674 | 0.015584 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | (+) 1675 | 0.025556 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | (-) 1675 | -0.030369 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (+) 1676 | 0.026442 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | (-) 1676 | -0.028291 |
|
||
| 2 1 3 1 | 4 5 1 3 | 17 29 | (+) 1677 | 0.019135 |
|
||
| 2 1 3 1 | 4 5 1 3 | 17 29 | (-) 1677 | -0.019337 |
|
||
| 2 1 3 1 | 1 8 1 3 | 14 32 | (-) 1728 | 0.008247 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.026639 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.030538 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | -0.031184 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.034774 |
|
||
| 2 1 3 1 | 1 9 1 4 | 14 45 | (-) 1962 | 0.019337 |
|
||
| 2 1 3 1 | 3 9 1 4 | 16 45 | (-) 1964 | -0.019382 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.034793 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.032062 |
|
||
| 2 1 3 1 | 2 12 1 4 | 15 48 | (+) 2017 | 0.025556 |
|
||
| 2 1 3 1 | 3 12 1 4 | 16 48 | (-) 2018 | -0.007319 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 49 | (-) 2023 | -0.008247 |
|
||
| 4 2 1 2 | 1 4 1 1 | 1 52 | (+) 2075 | 0.026442 |
|
||
| 4 3 1 3 | 1 2 3 1 | 5 55 | (+) 2133 | 0.019135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.196904
|
||
|
||
|
||
Printed all double excitations greater than 0.007010
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8550 % / 2.0745 %
|
||
|
||
||T1||/||T2|| : 5.7563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | -0.978059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.036467 |
|
||
| 1 2 3 1 | 11 3 1 4 | 33 18 | (+) 611 | 0.035116 |
|
||
| 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.036467 |
|
||
| 3 1 1 2 | 3 1 4 1 | 18 21 | (+) 698 | 0.035116 |
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.043601 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.049069 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.044420 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.041737 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.044420 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.041737 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197049
|
||
|
||
|
||
Printed all double excitations greater than 0.034232
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.6615506021371118
|
||
Iter. 1: Coupled cluster CCSD energy : -106.6532387165307512
|
||
Iter. 2: Coupled cluster CCSD energy : -106.6555304878200019
|
||
Iter. 3: Coupled cluster CCSD energy : -106.6569318400212865
|
||
Iter. 4: Coupled cluster CCSD energy : -106.6566771769494295
|
||
Iter. 5: Coupled cluster CCSD energy : -106.6565227498492732
|
||
Iter. 6: Coupled cluster CCSD energy : -106.6564853577547609
|
||
Iter. 7: Coupled cluster CCSD energy : -106.6564705765619010
|
||
Iter. 8: Coupled cluster CCSD energy : -106.6564817516876502
|
||
Iter. 9: Coupled cluster CCSD energy : -106.6564853661979129
|
||
Iter. 10: Coupled cluster CCSD energy : -106.6564855943540806
|
||
Iter. 11: Coupled cluster CCSD energy : -106.6564863248226800
|
||
Iter. 12: Coupled cluster CCSD energy : -106.6564865446691783
|
||
Iter. 13: Coupled cluster CCSD energy : -106.6564864820147847
|
||
Iter. 14: Coupled cluster CCSD energy : -106.6564864294941231
|
||
Iter. 15: Coupled cluster CCSD energy : -106.6564864143741858
|
||
Iter. 16: Coupled cluster CCSD energy : -106.6564864199778526
|
||
|
||
CCSD energy converged to within 0.10D-07 is -106.656486419978
|
||
Final 2-norm of the CC vector function: 1.44447166D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.4458050069
|
||
|
||
Total RSTAR energy: -106.6615506021
|
||
|
||
Total CCSD energy: -106.6564864200
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
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 0.1846718105 5.0251755876
|
||
2 0.2778401150 7.5604141186
|
||
3 0.3410218069 9.2796754126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.471814609503653
|
||
@@ 1 2 -106.378646304962118
|
||
@@ 1 3 -106.315464613038330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0252 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0438 %
|
||
|
||
Double Excitation Contribution : 4.9562 %
|
||
|
||
||T1||/||T2|| : 4.3791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.844133 |
|
||
| 1 1 | 2 4 | 38 | | -0.321391 |
|
||
| 1 1 | 3 4 | 39 | | -0.331194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.063123 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.046675 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | 983 | 0.054859 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.054646 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.055217 |
|
||
| 2 1 2 1 | 4 1 1 4 | 52 37 | 1363 | 0.050354 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.054646 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.055217 |
|
||
| 3 1 3 1 | 4 1 1 4 | 57 37 | 1633 | 0.050354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.194981
|
||
|
||
Printed all double excitations greater than 0.044525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3758 %
|
||
|
||
Double Excitation Contribution : 4.6242 %
|
||
|
||
||T1||/||T2|| : 4.5415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.270752 |
|
||
| 1 1 | 2 4 | 38 | | 0.885327 |
|
||
| 1 1 | 3 4 | 39 | | -0.232124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.056159 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.050451 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.059463 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.050648 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.058793 |
|
||
| 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.052830 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.050648 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.058793 |
|
||
| 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.052830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.195321
|
||
|
||
Printed all double excitations greater than 0.043008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1458 %
|
||
|
||
Double Excitation Contribution : 4.8542 %
|
||
|
||
||T1||/||T2|| : 4.4273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.396219 |
|
||
| 1 1 | 3 4 | 39 | | 0.878647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.055430 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.053035 |
|
||
| 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.058432 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.057844 |
|
||
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.058097 |
|
||
| 2 1 2 1 | 4 3 1 4 | 52 39 | 1365 | 0.052660 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.057844 |
|
||
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.058097 |
|
||
| 3 1 3 1 | 4 3 1 4 | 57 39 | 1635 | 0.052660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.195085
|
||
|
||
Printed all double excitations greater than 0.044065
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
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 0.1763399615 4.7984544427
|
||
2 0.2705413049 7.3618033928
|
||
3 0.3383825743 9.2078582392
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.480146458521958
|
||
@@ 1 2 -106.385945115061091
|
||
@@ 1 3 -106.318103845680241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4022 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4463 % / 1.1515 %
|
||
|
||
||T1||/||T2|| : 7.8477
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.845394 |
|
||
| 1 1 | 2 4 | 38 | | -0.370341 |
|
||
| 1 1 | 3 4 | 39 | | -0.334444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.025618 |
|
||
| 1 1 1 1 | 8 1 4 4 | 44 37 | (-) 983 | 0.026944 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.029004 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.028356 |
|
||
| 2 1 2 1 | 4 1 1 4 | 52 37 | (-) 1363 | 0.025495 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.029004 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.028356 |
|
||
| 3 1 3 1 | 4 1 1 4 | 57 37 | (-) 1633 | 0.025495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198396
|
||
|
||
|
||
Printed all double excitations greater than 0.025281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4579 % / 1.1492 %
|
||
|
||
||T1||/||T2|| : 7.8247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.297943 |
|
||
| 1 1 | 2 4 | 38 | | 0.877760 |
|
||
| 1 1 | 3 4 | 39 | | -0.280288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.027685 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.027017 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | (-) 984 | 0.029433 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.025723 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.030023 |
|
||
| 2 1 2 1 | 4 2 1 4 | 52 38 | (-) 1364 | 0.026436 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.025723 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.030023 |
|
||
| 3 1 3 1 | 4 2 1 4 | 57 38 | (-) 1634 | 0.026436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198386
|
||
|
||
|
||
Printed all double excitations greater than 0.025354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4894 % / 1.2286 %
|
||
|
||
||T1||/||T2|| : 7.5634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.419896 |
|
||
| 1 1 | 3 4 | 39 | | 0.877546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 8 3 4 4 | 44 39 | (-) 985 | 0.028361 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.029393 |
|
||
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.029154 |
|
||
| 2 1 2 1 | 4 3 1 4 | 52 39 | (-) 1365 | 0.026452 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.029393 |
|
||
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.029154 |
|
||
| 3 1 3 1 | 4 3 1 4 | 57 39 | (-) 1635 | 0.026452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.198274
|
||
|
||
|
||
Printed all double excitations greater than 0.026215
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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 0.2627347374 7.1493758856
|
||
2 0.3217564802 8.7554392053
|
||
3 0.3704112737 10.0794034844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.393751682543225
|
||
@@ 2 2 -106.334729939758546
|
||
@@ 2 3 -106.286075146275309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1456 %
|
||
|
||
Double Excitation Contribution : 4.8544 %
|
||
|
||
||T1||/||T2|| : 4.4272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.900021 |
|
||
| 2 1 | 2 4 | 17 | | -0.351684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.059276 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.062264 |
|
||
| 2 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053910 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.056591 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.060381 |
|
||
| 2 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053238 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.056665 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.050836 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.058676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195085
|
||
|
||
Printed all double excitations greater than 0.044065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2633 %
|
||
|
||
Double Excitation Contribution : 4.7367 %
|
||
|
||
||T1||/||T2|| : 4.4846
|
||
|
||
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 | 21 | | 0.847214 |
|
||
| 1 2 | 2 1 | 22 | | -0.349853 |
|
||
| 1 2 | 3 1 | 23 | | -0.306508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.073212 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.069220 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.055534 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.056451 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.053080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195206
|
||
|
||
Printed all double excitations greater than 0.043528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2035 %
|
||
|
||
Double Excitation Contribution : 4.7965 %
|
||
|
||
||T1||/||T2|| : 4.4552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.360309 |
|
||
| 2 1 | 2 4 | 17 | | 0.899725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.052430 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.052037 |
|
||
| 2 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.055625 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.069960 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.059753 |
|
||
| 1 1 2 1 | 8 5 1 3 | 28 29 | 980 | 0.051957 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.058510 |
|
||
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.057093 |
|
||
| 4 1 3 1 | 1 5 1 3 | 33 29 | 985 | 0.050587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043802
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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 0.2601161962 7.0781217546
|
||
2 0.3165183981 8.6129037399
|
||
3 0.3665914936 9.9754619804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.396370223756918
|
||
@@ 2 2 -106.339968021888225
|
||
@@ 2 3 -106.289894926378508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4226 % / 1.1980 %
|
||
|
||
||T1||/||T2|| : 7.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.904024 |
|
||
| 2 1 | 2 4 | 17 | | -0.380065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028254 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.030638 |
|
||
| 2 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026848 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028567 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.030434 |
|
||
| 2 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026776 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.027540 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.025862 |
|
||
| 1 1 2 1 | 10 3 1 3 | 30 27 | (-) 914 | -0.029589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198373
|
||
|
||
|
||
Printed all double excitations greater than 0.025460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3402 % / 1.1009 %
|
||
|
||
||T1||/||T2|| : 8.2700
|
||
|
||
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 | 21 | | 0.844009 |
|
||
| 1 2 | 2 1 | 22 | | -0.384029 |
|
||
| 1 2 | 3 1 | 23 | | -0.310885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.032884 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.033152 |
|
||
| 1 1 2 1 | 2 12 1 3 | 22 36 | (-) 1212 | -0.027089 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.028656 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.026783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198554
|
||
|
||
|
||
Printed all double excitations greater than 0.024009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4186 % / 1.1834 %
|
||
|
||
||T1||/||T2|| : 7.8373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.391755 |
|
||
| 2 1 | 2 4 | 17 | | 0.902062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.025911 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.025409 |
|
||
| 2 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.027968 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.026547 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.028915 |
|
||
| 1 1 2 1 | 8 5 1 3 | 28 29 | (-) 980 | -0.025526 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.029690 |
|
||
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.028855 |
|
||
| 4 1 3 1 | 1 5 1 3 | 33 29 | (-) 985 | -0.025481 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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 0.2627347374 7.1493758856
|
||
2 0.3217564802 8.7554392053
|
||
3 0.3704112737 10.0794034844
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.393751682543225
|
||
@@ 3 2 -106.334729939758546
|
||
@@ 3 3 -106.286075146275309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1456 %
|
||
|
||
Double Excitation Contribution : 4.8544 %
|
||
|
||
||T1||/||T2|| : 4.4272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.900021 |
|
||
| 3 1 | 2 4 | 17 | | -0.351684 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.056591 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.060381 |
|
||
| 3 1 1 1 | 4 4 1 3 | 4 28 | 922 | 0.053238 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.059276 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.062264 |
|
||
| 3 1 1 1 | 4 4 2 3 | 9 28 | 927 | 0.053910 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.056665 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.050836 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.058676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195085
|
||
|
||
Printed all double excitations greater than 0.044065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2633 %
|
||
|
||
Double Excitation Contribution : 4.7367 %
|
||
|
||
||T1||/||T2|| : 4.4846
|
||
|
||
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 | 23 | | 0.847214 |
|
||
| 1 3 | 2 1 | 24 | | -0.349853 |
|
||
| 1 3 | 3 1 | 25 | | -0.306508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.053080 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.073212 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.069220 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.055534 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.056451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195206
|
||
|
||
Printed all double excitations greater than 0.043528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2035 %
|
||
|
||
Double Excitation Contribution : 4.7965 %
|
||
|
||
||T1||/||T2|| : 4.4552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.360309 |
|
||
| 3 1 | 2 4 | 17 | | 0.899725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.052430 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.052037 |
|
||
| 3 1 1 1 | 5 5 4 3 | 20 29 | 972 | 0.055625 |
|
||
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.058510 |
|
||
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.057093 |
|
||
| 1 1 3 1 | 6 5 1 3 | 28 29 | 980 | 0.050587 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.069960 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.059753 |
|
||
| 1 1 3 1 | 11 5 1 3 | 33 29 | 985 | 0.051957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
Printed all single excitations greater than 0.195145
|
||
|
||
Printed all double excitations greater than 0.043802
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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 0.2601161962 7.0781217546
|
||
2 0.3165183981 8.6129037399
|
||
3 0.3665914936 9.9754619804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.396370223756918
|
||
@@ 3 2 -106.339968021888225
|
||
@@ 3 3 -106.289894926378508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4226 % / 1.1980 %
|
||
|
||
||T1||/||T2|| : 7.7914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.904024 |
|
||
| 3 1 | 2 4 | 17 | | -0.380065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.028567 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.030434 |
|
||
| 3 1 1 1 | 4 4 1 3 | 4 28 | (-) 922 | -0.026776 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.028254 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.030638 |
|
||
| 3 1 1 1 | 4 4 2 3 | 9 28 | (-) 927 | -0.026848 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.027540 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.025862 |
|
||
| 1 1 3 1 | 8 3 1 3 | 30 27 | (-) 914 | -0.029589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198373
|
||
|
||
|
||
Printed all double excitations greater than 0.025460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5589 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3402 % / 1.1009 %
|
||
|
||
||T1||/||T2|| : 8.2700
|
||
|
||
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 | 23 | | 0.844009 |
|
||
| 1 3 | 2 1 | 24 | | -0.384029 |
|
||
| 1 3 | 3 1 | 25 | | -0.310885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.026783 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.032884 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.033152 |
|
||
| 3 1 1 1 | 2 4 2 4 | 7 40 | (-) 1333 | -0.027089 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.028656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198554
|
||
|
||
|
||
Printed all double excitations greater than 0.024009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4186 % / 1.1834 %
|
||
|
||
||T1||/||T2|| : 7.8373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.391755 |
|
||
| 3 1 | 2 4 | 17 | | 0.902062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.025911 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.025409 |
|
||
| 3 1 1 1 | 5 5 4 3 | 20 29 | (-) 972 | -0.027968 |
|
||
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.029690 |
|
||
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.028855 |
|
||
| 1 1 3 1 | 6 5 1 3 | 28 29 | (-) 980 | -0.025481 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.026547 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.028915 |
|
||
| 1 1 3 1 | 11 5 1 3 | 33 29 | (-) 985 | -0.025526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.198392
|
||
|
||
|
||
Printed all double excitations greater than 0.025314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
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 0.3998773781 10.8812169724
|
||
2 0.4015062430 10.9255406399
|
||
3 0.4904708449 13.3463906048
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.256609041875592
|
||
@@ 4 2 -106.254980177015526
|
||
@@ 4 3 -106.166015575060925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4404 %
|
||
|
||
Double Excitation Contribution : 4.5596 %
|
||
|
||
||T1||/||T2|| : 4.5751
|
||
|
||
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 | 14 | | 0.643105 |
|
||
| 2 3 | 2 1 | 15 | | -0.235599 |
|
||
| 3 2 | 1 1 | 9 | | 0.643105 |
|
||
| 3 2 | 2 1 | 10 | | -0.235598 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.050829 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.052073 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.050829 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.052073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195387
|
||
|
||
Printed all double excitations greater than 0.042707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6548 %
|
||
|
||
Double Excitation Contribution : 4.3452 %
|
||
|
||
||T1||/||T2|| : 4.6919
|
||
|
||
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 | 14 | | 0.644183 |
|
||
| 2 3 | 2 1 | 15 | | -0.235105 |
|
||
| 3 2 | 1 1 | 9 | | -0.644183 |
|
||
| 3 2 | 2 1 | 10 | | 0.235105 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.049529 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.051533 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.041738 |
|
||
| 3 1 2 1 | 5 9 1 4 | 13 45 | 1961 | 0.041981 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.041738 |
|
||
| 2 1 3 1 | 3 5 1 3 | 16 29 | 1676 | -0.041981 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.049529 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.051533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.195607
|
||
|
||
Printed all double excitations greater than 0.041690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0897 %
|
||
|
||
Double Excitation Contribution : 4.9103 %
|
||
|
||
||T1||/||T2|| : 4.4006
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | -0.968784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.055547 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.063201 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.065860 |
|
||
| 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | -0.059772 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.063201 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.065860 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.053901 |
|
||
| 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | -0.059772 |
|
||
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.062432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
Printed all single excitations greater than 0.195028
|
||
|
||
Printed all double excitations greater than 0.044318
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
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 0.3957402960 10.7686412419
|
||
2 0.4008314512 10.9071786215
|
||
3 0.4911119149 13.3638350065
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.260746123975281
|
||
@@ 4 2 -106.255654968798410
|
||
@@ 4 3 -106.165374505074723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3591 % / 1.0647 %
|
||
|
||
||T1||/||T2|| : 8.3210
|
||
|
||
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 | 14 | | 0.640029 |
|
||
| 2 3 | 2 1 | 15 | | -0.265576 |
|
||
| 3 2 | 1 1 | 9 | | 0.640029 |
|
||
| 3 2 | 2 1 | 10 | | -0.265577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.024478 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.025543 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.024478 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | -0.025543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198571
|
||
|
||
|
||
Printed all double excitations greater than 0.023864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9072 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3734 % / 1.1255 %
|
||
|
||
||T1||/||T2|| : 8.1066
|
||
|
||
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 | 14 | | -0.651850 |
|
||
| 2 3 | 2 1 | 15 | | 0.242616 |
|
||
| 3 2 | 1 1 | 9 | | 0.651850 |
|
||
| 3 2 | 2 1 | 10 | | -0.242616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.025637 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | (-) 1671 | -0.026327 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.025637 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | (-) 1966 | 0.026327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.198495
|
||
|
||
|
||
Printed all double excitations greater than 0.024486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3278 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4303 % / 1.2419 %
|
||
|
||
||T1||/||T2|| : 7.6683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | -0.974154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.027803 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.032422 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.033572 |
|
||
| 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 1556 | 0.030203 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.032422 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.033572 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.026698 |
|
||
| 3 1 2 1 | 1 11 1 2 | 9 23 | (-) 1561 | 0.030203 |
|
||
| 2 1 3 1 | 1 10 1 2 | 14 22 | (-) 1548 | 0.031021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025862
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 58
|
||
Number of t2 amplitudes : 3072
|
||
Total number of amplitudes in ccsd : 3130
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -106.6564864199778526
|
||
Iter. 1: Coupled cluster CC3 energy : -106.6611698117941103
|
||
Iter. 2: Coupled cluster CC3 energy : -106.6605062085877336
|
||
Iter. 3: Coupled cluster CC3 energy : -106.6606443193315386
|
||
Iter. 4: Coupled cluster CC3 energy : -106.6607054657631579
|
||
Iter. 5: Coupled cluster CC3 energy : -106.6607248006583717
|
||
Iter. 6: Coupled cluster CC3 energy : -106.6607232876027638
|
||
Iter. 7: Coupled cluster CC3 energy : -106.6607226043627179
|
||
Iter. 8: Coupled cluster CC3 energy : -106.6607231258817734
|
||
Iter. 9: Coupled cluster CC3 energy : -106.6607230291611614
|
||
Iter. 10: Coupled cluster CC3 energy : -106.6607231262832443
|
||
Iter. 11: Coupled cluster CC3 energy : -106.6607231184492974
|
||
|
||
CC3 energy converged to within 0.10D-07 is -106.660723118449
|
||
Final 2-norm of the CC vector function: 9.85403513D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -106.4458050069
|
||
|
||
Total RSTAR energy: -106.6564864200
|
||
|
||
Total CC3 energy: -106.6607231184
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3130
|
||
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= 0.341022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1796867335 4.8895247436
|
||
2 0.2750547604 7.4846207643
|
||
3 0.3367996204 9.1647838727
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.481036384915754
|
||
@@ 1 2 -106.385668358040292
|
||
@@ 1 3 -106.323923498041722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3970 %
|
||
|
||
Double Excitation Contribution : 10.6030 %
|
||
|
||
||T1||/||T2|| : 2.9037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.823359 |
|
||
| 1 1 | 2 4 | 38 | | -0.298485 |
|
||
| 1 1 | 3 4 | 39 | | -0.326121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.086552 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.127690 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.070409 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092825 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.081697 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092825 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.081697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.189100
|
||
|
||
Printed all double excitations greater than 0.065124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9700 %
|
||
|
||
Double Excitation Contribution : 9.0300 %
|
||
|
||
||T1||/||T2|| : 3.1740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.248567 |
|
||
| 1 1 | 2 4 | 38 | | 0.870405 |
|
||
| 1 1 | 3 4 | 39 | | -0.222820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.105338 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.062669 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.072253 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.060968 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.084571 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.085081 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.084571 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.085081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.190756
|
||
|
||
Printed all double excitations greater than 0.060100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0888 %
|
||
|
||
Double Excitation Contribution : 9.9112 %
|
||
|
||
||T1||/||T2|| : 3.0149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.383090 |
|
||
| 1 1 | 3 4 | 39 | | 0.856010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.078394 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.104715 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.080247 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.093889 |
|
||
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.083419 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.093889 |
|
||
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.083419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.189830
|
||
|
||
Printed all double excitations greater than 0.062964
|
||
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= 0.336800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.179715 4.890294
|
||
2 0.275072 7.485093
|
||
3 0.336821 9.165370
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.323901944984954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4212 %
|
||
|
||
Double Excitation Contribution : 10.5788 %
|
||
|
||
||T1||/||T2|| : 2.9074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.823453 |
|
||
| 1 1 | 2 4 | 38 | | -0.298582 |
|
||
| 1 1 | 3 4 | 39 | | -0.326149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.086352 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.127440 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.070341 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.092698 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.081622 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.092698 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.081622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.189126
|
||
|
||
Printed all double excitations greater than 0.065050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9866 %
|
||
|
||
Double Excitation Contribution : 9.0134 %
|
||
|
||
||T1||/||T2|| : 3.1772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.248638 |
|
||
| 1 1 | 2 4 | 38 | | 0.870468 |
|
||
| 1 1 | 3 4 | 39 | | -0.222862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.105162 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.062613 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.072199 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.060974 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.084463 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.085012 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.084463 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.085012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9601
|
||
|
||
Printed all single excitations greater than 0.190774
|
||
|
||
Printed all double excitations greater than 0.060045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1078 %
|
||
|
||
Double Excitation Contribution : 9.8922 %
|
||
|
||
||T1||/||T2|| : 3.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.383157 |
|
||
| 1 1 | 3 4 | 39 | | 0.856089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.078256 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.104549 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | 0.080173 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.093785 |
|
||
| 2 1 2 1 | 3 3 1 4 | 51 39 | 1314 | 0.083355 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.093785 |
|
||
| 3 1 3 1 | 3 3 1 4 | 56 39 | 1579 | 0.083355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9668
|
||
|
||
Printed all single excitations greater than 0.189850
|
||
|
||
Printed all double excitations greater than 0.062904
|
||
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= 0.275072
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180113 4.901126
|
||
2 0.275332 7.492175
|
||
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= 0.275332
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180112 4.901092
|
||
2 0.275332 7.492174
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.385390783050795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7525 %
|
||
|
||
Double Excitation Contribution : 10.2475 %
|
||
|
||
||T1||/||T2|| : 2.9595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.824747 |
|
||
| 1 1 | 2 4 | 38 | | -0.299853 |
|
||
| 1 1 | 3 4 | 39 | | -0.326498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.083555 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.123877 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.069549 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.090949 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.080603 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.090949 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.080603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.189476
|
||
|
||
Printed all double excitations greater than 0.064023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2153 %
|
||
|
||
Double Excitation Contribution : 8.7847 %
|
||
|
||
||T1||/||T2|| : 3.2223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.249692 |
|
||
| 1 1 | 2 4 | 38 | | 0.871297 |
|
||
| 1 1 | 3 4 | 39 | | -0.223357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.102679 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | 0.061960 |
|
||
| 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.071385 |
|
||
| 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.061024 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | 1263 | 0.082961 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | 1313 | 0.084057 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | 1523 | 0.082961 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | 1578 | 0.084057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9605
|
||
|
||
Printed all single excitations greater than 0.191013
|
||
|
||
Printed all double excitations greater than 0.059278
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180632 4.915241
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180630 4.915192
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.480093139563493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1909 %
|
||
|
||
Double Excitation Contribution : 9.8091 %
|
||
|
||
||T1||/||T2|| : 3.0323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.826371 |
|
||
| 1 1 | 2 4 | 38 | | -0.301409 |
|
||
| 1 1 | 3 4 | 39 | | -0.327201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.079844 |
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.119091 |
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | 0.068335 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | 1262 | 0.088536 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | 1312 | 0.079168 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | 1522 | 0.088536 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | 1577 | 0.079168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.189938
|
||
|
||
Printed all double excitations greater than 0.062639
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6202
|
||
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= 0.338383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1762387461 4.7957002315
|
||
2 0.2702891389 7.3549416074
|
||
3 0.3351225613 9.1191487717
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -106.484484372396352
|
||
@@ 1 2 -106.390433979510462
|
||
@@ 1 3 -106.325600557195457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7408 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9972 % / 2.2620 %
|
||
|
||
||T1||/||T2|| : 5.4481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.845597 |
|
||
| 1 1 | 2 4 | 38 | | -0.348349 |
|
||
| 1 1 | 3 4 | 39 | | -0.335244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042989 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.040243 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048251 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041788 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.040243 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048251 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.196714
|
||
|
||
|
||
Printed all double excitations greater than 0.036107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6336 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0060 % / 2.3604 %
|
||
|
||
||T1||/||T2|| : 5.3577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.272183 |
|
||
| 1 1 | 2 4 | 38 | | 0.883919 |
|
||
| 1 1 | 3 4 | 39 | | -0.254754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060095 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044864 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.038026 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042920 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043461 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.038026 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042920 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.196605
|
||
|
||
|
||
Printed all double excitations greater than 0.036695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2613 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1256 % / 2.6131 %
|
||
|
||
||T1||/||T2|| : 5.0742
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.406021 |
|
||
| 1 1 | 3 4 | 39 | | 0.875619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.046532 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.048047 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.039491 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.041544 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048339 |
|
||
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.042495 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.041544 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048339 |
|
||
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.042495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.196226
|
||
|
||
|
||
Printed all double excitations greater than 0.038672
|
||
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= 0.335123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176250 4.796015
|
||
2 0.270305 7.355367
|
||
3 0.335142 9.119690
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -106.325580669616500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9957 % / 2.2588 %
|
||
|
||
||T1||/||T2|| : 5.4522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.845594 |
|
||
| 1 1 | 2 4 | 38 | | -0.348418 |
|
||
| 1 1 | 3 4 | 39 | | -0.335246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042944 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.040202 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.048206 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041760 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.040202 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.048206 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.196719
|
||
|
||
|
||
Printed all double excitations greater than 0.036080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6388 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0045 % / 2.3567 %
|
||
|
||
||T1||/||T2|| : 5.3620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.272267 |
|
||
| 1 1 | 2 4 | 38 | | 0.883900 |
|
||
| 1 1 | 3 4 | 39 | | -0.254849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060002 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044820 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037988 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042882 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.043434 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037988 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042882 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.043434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.196610
|
||
|
||
|
||
Printed all double excitations greater than 0.036667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2672 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1238 % / 2.6089 %
|
||
|
||
||T1||/||T2|| : 5.0784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.406070 |
|
||
| 1 1 | 3 4 | 39 | | 0.875626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.046458 |
|
||
| 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.047988 |
|
||
| 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.039454 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | (+) 1264 | 0.041504 |
|
||
| 2 1 2 1 | 2 3 1 4 | 50 39 | (-) 1264 | 0.048297 |
|
||
| 2 1 2 1 | 3 3 1 4 | 51 39 | (-) 1314 | 0.042468 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | (+) 1524 | 0.041504 |
|
||
| 3 1 3 1 | 2 3 1 4 | 55 39 | (-) 1524 | 0.048297 |
|
||
| 3 1 3 1 | 3 3 1 4 | 56 39 | (-) 1579 | 0.042468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.196232
|
||
|
||
|
||
Printed all double excitations greater than 0.038641
|
||
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= 0.270305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176374 4.799380
|
||
2 0.270464 7.359708
|
||
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= 0.270464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176376 4.799424
|
||
2 0.270466 7.359750
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -106.390257257644961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7994 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9639 % / 2.1992 %
|
||
|
||
||T1||/||T2|| : 5.5330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.845660 |
|
||
| 1 1 | 2 4 | 38 | | -0.349531 |
|
||
| 1 1 | 3 4 | 39 | | -0.335160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.042175 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.039318 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.047327 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.041219 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.039318 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.047327 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.041219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.196811
|
||
|
||
|
||
Printed all double excitations greater than 0.035571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7398 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9734 % / 2.2868 %
|
||
|
||
||T1||/||T2|| : 5.4473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.273781 |
|
||
| 1 1 | 2 4 | 38 | | 0.883697 |
|
||
| 1 1 | 3 4 | 39 | | -0.255838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.058069 |
|
||
| 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | 0.044073 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (+) 1263 | 0.037185 |
|
||
| 2 1 2 1 | 2 2 1 4 | 50 38 | (-) 1263 | 0.042097 |
|
||
| 2 1 2 1 | 3 2 1 4 | 51 38 | (-) 1313 | 0.042932 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (+) 1523 | 0.037185 |
|
||
| 3 1 3 1 | 2 2 1 4 | 55 38 | (-) 1523 | 0.042097 |
|
||
| 3 1 3 1 | 3 2 1 4 | 56 38 | (-) 1578 | 0.042932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.196713
|
||
|
||
|
||
Printed all double excitations greater than 0.036112
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176550 4.804169
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.176550
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.176552 4.804214
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -106.484171497326855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9236 % / 2.1239 %
|
||
|
||
||T1||/||T2|| : 5.6404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 37 | | 0.845637 |
|
||
| 1 1 | 2 4 | 38 | | -0.350823 |
|
||
| 1 1 | 3 4 | 39 | | -0.335411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | 0.041169 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (+) 1262 | 0.038177 |
|
||
| 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.046189 |
|
||
| 2 1 2 1 | 3 1 1 4 | 51 37 | (-) 1312 | 0.040515 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (+) 1522 | 0.038177 |
|
||
| 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.046189 |
|
||
| 3 1 3 1 | 3 1 1 4 | 56 37 | (-) 1577 | 0.040515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.196929
|
||
|
||
|
||
Printed all double excitations greater than 0.034914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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= 0.370411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2602429844 7.0815718362
|
||
2 0.3215560435 8.7499850452
|
||
3 0.3686482013 10.0314278429
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.400480134058682
|
||
@@ 2 2 -106.339167074931240
|
||
@@ 2 3 -106.292074917187080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1451 %
|
||
|
||
Double Excitation Contribution : 9.8549 %
|
||
|
||
||T1||/||T2|| : 3.0244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.879331 |
|
||
| 2 1 | 2 4 | 17 | | -0.336268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.096901 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089685 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094588 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087912 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089655 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.108977 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.080210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.189890
|
||
|
||
Printed all double excitations greater than 0.062785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
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 | 21 | | 0.833421 |
|
||
| 1 2 | 2 1 | 22 | | -0.333148 |
|
||
| 1 2 | 3 1 | 23 | | -0.303119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.078084 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.085348 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062598 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101290 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.088124 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.085733 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8874 %
|
||
|
||
Double Excitation Contribution : 9.1126 %
|
||
|
||
||T1||/||T2|| : 3.1581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.335635 |
|
||
| 2 1 | 2 4 | 17 | | 0.885835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079450 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092955 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076882 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.100656 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.081428 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.089670 |
|
||
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.078898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190670
|
||
|
||
Printed all double excitations greater than 0.060374
|
||
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= 0.368648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260254 7.081863
|
||
2 0.321561 8.750122
|
||
3 0.368656 10.031650
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.292066751805635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1530 %
|
||
|
||
Double Excitation Contribution : 9.8470 %
|
||
|
||
||T1||/||T2|| : 3.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.879365 |
|
||
| 2 1 | 2 4 | 17 | | -0.336297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.096857 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.089655 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094544 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087881 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089580 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.108903 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.080169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.189898
|
||
|
||
Printed all double excitations greater than 0.062760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3702 %
|
||
|
||
Double Excitation Contribution : 8.6298 %
|
||
|
||
||T1||/||T2|| : 3.2539
|
||
|
||
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 | 21 | | 0.833444 |
|
||
| 1 2 | 2 1 | 22 | | -0.333155 |
|
||
| 1 2 | 3 1 | 23 | | -0.303144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.078025 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.085293 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.062564 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.101255 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.088103 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.085697 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.191176
|
||
|
||
Printed all double excitations greater than 0.058753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8936 %
|
||
|
||
Double Excitation Contribution : 9.1064 %
|
||
|
||
||T1||/||T2|| : 3.1593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.335679 |
|
||
| 2 1 | 2 4 | 17 | | 0.885854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079404 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092904 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076855 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.100624 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | 979 | 0.081407 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | 983 | 0.089641 |
|
||
| 1 1 2 1 | 12 5 1 3 | 32 29 | 984 | 0.078878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190676
|
||
|
||
Printed all double excitations greater than 0.060354
|
||
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= 0.321561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260450 7.087219
|
||
2 0.321653 8.752633
|
||
|
||
Converged root to diff. -0.000092 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.339069763557660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3634 %
|
||
|
||
Double Excitation Contribution : 9.6366 %
|
||
|
||
||T1||/||T2|| : 3.0622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.880275 |
|
||
| 2 1 | 2 4 | 17 | | -0.336878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.095597 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.088890 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.093244 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087098 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.087441 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.106775 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.079307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.190119
|
||
|
||
Printed all double excitations greater than 0.062086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5260 %
|
||
|
||
Double Excitation Contribution : 8.4740 %
|
||
|
||
||T1||/||T2|| : 3.2865
|
||
|
||
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 | 21 | | 0.834041 |
|
||
| 1 2 | 2 1 | 22 | | -0.333595 |
|
||
| 1 2 | 3 1 | 23 | | -0.303448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.076299 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.083448 |
|
||
| 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | 0.061906 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.100439 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.087616 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | 1215 | 0.084769 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | 1216 | 0.072166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.191338
|
||
|
||
Printed all double excitations greater than 0.058220
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260684 7.093581
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260684 7.093561
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.400039549238429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6109 %
|
||
|
||
Double Excitation Contribution : 9.3891 %
|
||
|
||
||T1||/||T2|| : 3.1066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.881303 |
|
||
| 2 1 | 2 4 | 17 | | -0.337690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094078 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087951 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.091682 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.086142 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.084943 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.104264 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | 0.078245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.190380
|
||
|
||
Printed all double excitations greater than 0.061283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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= 0.366591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2584454843 7.0326593707
|
||
2 0.3180149642 8.6536273750
|
||
3 0.3653573680 9.9418797150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -106.402277634146230
|
||
@@ 2 2 -106.342708154263036
|
||
@@ 2 3 -106.295365750432779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9162 % / 2.5317 %
|
||
|
||
||T1||/||T2|| : 5.2918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.899970 |
|
||
| 2 1 | 2 4 | 17 | | -0.367593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047725 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037813 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045005 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043521 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048247 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038855 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044886 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.044898 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.054999 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.196522
|
||
|
||
|
||
Printed all double excitations greater than 0.037137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7477 % / 2.0978 %
|
||
|
||
||T1||/||T2|| : 5.8432
|
||
|
||
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 | 21 | | 0.843929 |
|
||
| 1 2 | 2 1 | 22 | | -0.366828 |
|
||
| 1 2 | 3 1 | 23 | | -0.311339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.038500 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.041655 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046938 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.043048 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036983 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043716 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
|
||
Printed all double excitations greater than 0.033737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8841 % / 2.3406 %
|
||
|
||
||T1||/||T2|| : 5.4782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.367855 |
|
||
| 2 1 | 2 4 | 17 | | 0.902462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.039956 |
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039045 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046910 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.041949 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.039970 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.040321 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.045692 |
|
||
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.040167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.196749
|
||
|
||
|
||
Printed all double excitations greater than 0.035915
|
||
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= 0.365357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258433 7.032329
|
||
2 0.318005 8.653359
|
||
3 0.365347 9.941587
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -106.295376518885689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9162 % / 2.5317 %
|
||
|
||
||T1||/||T2|| : 5.2918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.899978 |
|
||
| 2 1 | 2 4 | 17 | | -0.367576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047726 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037813 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.045006 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.043522 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.048247 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038855 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044886 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.044898 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.054999 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.041274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.196522
|
||
|
||
|
||
Printed all double excitations greater than 0.037137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7477 % / 2.0978 %
|
||
|
||
||T1||/||T2|| : 5.8432
|
||
|
||
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 | 21 | | 0.843929 |
|
||
| 1 2 | 2 1 | 22 | | -0.366828 |
|
||
| 1 2 | 3 1 | 23 | | -0.311339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.038500 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.041655 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046938 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.043048 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036983 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043716 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036906 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
|
||
Printed all double excitations greater than 0.033737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8841 % / 2.3406 %
|
||
|
||
||T1||/||T2|| : 5.4782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.367831 |
|
||
| 2 1 | 2 4 | 17 | | 0.902472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (+) 920 | 0.039955 |
|
||
| 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039046 |
|
||
| 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046911 |
|
||
| 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 |
|
||
| 1 1 2 1 | 6 5 1 3 | 26 29 | (-) 978 | -0.041949 |
|
||
| 1 1 2 1 | 7 5 1 3 | 27 29 | (-) 979 | -0.039970 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | (+) 983 | 0.040322 |
|
||
| 1 1 2 1 | 11 5 1 3 | 31 29 | (-) 983 | -0.045693 |
|
||
| 1 1 2 1 | 12 5 1 3 | 32 29 | (-) 984 | -0.040167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.196749
|
||
|
||
|
||
Printed all double excitations greater than 0.035915
|
||
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= 0.318005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258629 7.037658
|
||
2 0.318064 8.654960
|
||
|
||
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -106.342659198235722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8949 % / 2.4706 %
|
||
|
||
||T1||/||T2|| : 5.3585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.900247 |
|
||
| 2 1 | 2 4 | 17 | | -0.367943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047030 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.037384 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044573 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.042784 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047546 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.038413 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044452 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.043688 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.053803 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.040816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.196606
|
||
|
||
|
||
Printed all double excitations greater than 0.036691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7292 % / 2.0533 %
|
||
|
||
||T1||/||T2|| : 5.9109
|
||
|
||
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 | 21 | | 0.844043 |
|
||
| 1 2 | 2 1 | 22 | | -0.367235 |
|
||
| 1 2 | 3 1 | 23 | | -0.311475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.037379 |
|
||
| 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.040651 |
|
||
| 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.046487 |
|
||
| 1 1 2 1 | 1 12 1 3 | 21 36 | (-) 1211 | -0.042769 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (+) 1215 | 0.036473 |
|
||
| 1 1 2 1 | 5 12 1 3 | 25 36 | (-) 1215 | -0.043230 |
|
||
| 1 1 2 1 | 6 12 1 3 | 26 36 | (-) 1216 | -0.036617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.197198
|
||
|
||
|
||
Printed all double excitations greater than 0.033361
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.258629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258816 7.042733
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.258816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258817 7.042779
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -106.401905743977821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8711 % / 2.4035 %
|
||
|
||
||T1||/||T2|| : 5.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.900386 |
|
||
| 2 1 | 2 4 | 17 | | -0.368701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046232 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (+) 921 | 0.036878 |
|
||
| 2 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044067 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.041951 |
|
||
| 2 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046741 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037903 |
|
||
| 2 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.043941 |
|
||
| 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.042366 |
|
||
| 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.052471 |
|
||
| 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | -0.040243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.196698
|
||
|
||
|
||
Printed all double excitations greater than 0.036192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2618
|
||
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= 0.370411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2602429844 7.0815718362
|
||
2 0.3215560435 8.7499850452
|
||
3 0.3686482013 10.0314278429
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.400480134058682
|
||
@@ 3 2 -106.339167074931240
|
||
@@ 3 3 -106.292074917187080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1451 %
|
||
|
||
Double Excitation Contribution : 9.8549 %
|
||
|
||
||T1||/||T2|| : 3.0244
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.879331 |
|
||
| 3 1 | 2 4 | 17 | | -0.336268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094588 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087912 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.096901 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089685 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089655 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.108977 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.080210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.189890
|
||
|
||
Printed all double excitations greater than 0.062785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3643 %
|
||
|
||
Double Excitation Contribution : 8.6357 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
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 | 23 | | 0.833421 |
|
||
| 1 3 | 2 1 | 24 | | -0.333148 |
|
||
| 1 3 | 3 1 | 25 | | -0.303119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072729 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101290 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.088124 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.078084 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.085348 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062598 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.085733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.191169
|
||
|
||
Printed all double excitations greater than 0.058773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8874 %
|
||
|
||
Double Excitation Contribution : 9.1126 %
|
||
|
||
||T1||/||T2|| : 3.1581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.335635 |
|
||
| 3 1 | 2 4 | 17 | | 0.885835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079450 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092955 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076882 |
|
||
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.089670 |
|
||
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.078898 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.100656 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.081428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190670
|
||
|
||
Printed all double excitations greater than 0.060374
|
||
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= 0.368648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260254 7.081863
|
||
2 0.321561 8.750122
|
||
3 0.368656 10.031650
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.292066751805635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1530 %
|
||
|
||
Double Excitation Contribution : 9.8470 %
|
||
|
||
||T1||/||T2|| : 3.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.879365 |
|
||
| 3 1 | 2 4 | 17 | | -0.336297 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.094544 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087881 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.096857 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.089655 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089580 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.108903 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.080169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
Printed all single excitations greater than 0.189898
|
||
|
||
Printed all double excitations greater than 0.062760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3702 %
|
||
|
||
Double Excitation Contribution : 8.6298 %
|
||
|
||
||T1||/||T2|| : 3.2539
|
||
|
||
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 | 23 | | 0.833444 |
|
||
| 1 3 | 2 1 | 24 | | -0.333155 |
|
||
| 1 3 | 3 1 | 25 | | -0.303144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072708 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.101255 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.088103 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.078025 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.085293 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.062564 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.085697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.191176
|
||
|
||
Printed all double excitations greater than 0.058753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8936 %
|
||
|
||
Double Excitation Contribution : 9.1064 %
|
||
|
||
||T1||/||T2|| : 3.1593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.335679 |
|
||
| 3 1 | 2 4 | 17 | | 0.885854 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.079404 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.092904 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | 0.076855 |
|
||
| 1 1 3 1 | 4 5 1 3 | 26 29 | 978 | 0.089641 |
|
||
| 1 1 3 1 | 5 5 1 3 | 27 29 | 979 | 0.078878 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.100624 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | 984 | 0.081407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190676
|
||
|
||
Printed all double excitations greater than 0.060354
|
||
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= 0.321561
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260450 7.087219
|
||
2 0.321653 8.752633
|
||
|
||
Converged root to diff. -0.000092 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.339069763557660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3634 %
|
||
|
||
Double Excitation Contribution : 9.6366 %
|
||
|
||
||T1||/||T2|| : 3.0622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.880275 |
|
||
| 3 1 | 2 4 | 17 | | -0.336878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.093244 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.087098 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.095597 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.088890 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.087441 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.106775 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.079307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.190119
|
||
|
||
Printed all double excitations greater than 0.062086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5260 %
|
||
|
||
Double Excitation Contribution : 8.4740 %
|
||
|
||
||T1||/||T2|| : 3.2865
|
||
|
||
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 | 23 | | 0.834041 |
|
||
| 1 3 | 2 1 | 24 | | -0.333595 |
|
||
| 1 3 | 3 1 | 25 | | -0.303448 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | 1327 | 0.072166 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.100439 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.087616 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.076299 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.083448 |
|
||
| 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | 0.061906 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | 1326 | 0.084769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.191338
|
||
|
||
Printed all double excitations greater than 0.058220
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260450
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260684 7.093581
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.260684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.260684 7.093561
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.400039549238429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6109 %
|
||
|
||
Double Excitation Contribution : 9.3891 %
|
||
|
||
||T1||/||T2|| : 3.1066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.881303 |
|
||
| 3 1 | 2 4 | 17 | | -0.337690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.091682 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | 921 | 0.086142 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.094078 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | 926 | 0.087951 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.084943 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.104264 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | 0.078245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.190380
|
||
|
||
Printed all double excitations greater than 0.061283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5202
|
||
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= 0.366591
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2584454843 7.0326593707
|
||
2 0.3180149642 8.6536273750
|
||
3 0.3653573680 9.9418797150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -106.402277634146230
|
||
@@ 3 2 -106.342708154263050
|
||
@@ 3 3 -106.295365750432779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9162 % / 2.5317 %
|
||
|
||
||T1||/||T2|| : 5.2918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.899970 |
|
||
| 3 1 | 2 4 | 17 | | -0.367593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048247 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044886 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047725 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037813 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045005 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.044898 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.054999 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041273 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043521 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.196522
|
||
|
||
|
||
Printed all double excitations greater than 0.037137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7477 % / 2.0978 %
|
||
|
||
||T1||/||T2|| : 5.8432
|
||
|
||
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 | 23 | | 0.843929 |
|
||
| 1 3 | 2 1 | 24 | | -0.366828 |
|
||
| 1 3 | 3 1 | 25 | | -0.311339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036906 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046938 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.043048 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.038500 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.041655 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043716 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
|
||
Printed all double excitations greater than 0.033737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8841 % / 2.3406 %
|
||
|
||
||T1||/||T2|| : 5.4782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.367855 |
|
||
| 3 1 | 2 4 | 17 | | 0.902462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.039956 |
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039045 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046910 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 |
|
||
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.045692 |
|
||
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.040167 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.041949 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.039970 |
|
||
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.040321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.196749
|
||
|
||
|
||
Printed all double excitations greater than 0.035915
|
||
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= 0.365357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258433 7.032329
|
||
2 0.318005 8.653359
|
||
3 0.365347 9.941587
|
||
|
||
Converged root to diff. 0.000011 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -106.295376518885689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5521 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9162 % / 2.5317 %
|
||
|
||
||T1||/||T2|| : 5.2918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.899978 |
|
||
| 3 1 | 2 4 | 17 | | -0.367576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.048247 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044886 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047726 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037813 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.045006 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.044898 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.054999 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.041274 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.043522 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.196522
|
||
|
||
|
||
Printed all double excitations greater than 0.037137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6534 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1545 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7477 % / 2.0978 %
|
||
|
||
||T1||/||T2|| : 5.8432
|
||
|
||
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 | 23 | | 0.843929 |
|
||
| 1 3 | 2 1 | 24 | | -0.366828 |
|
||
| 1 3 | 3 1 | 25 | | -0.311339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036906 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046938 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.043048 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.038500 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.041655 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043716 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
|
||
Printed all double excitations greater than 0.033737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8841 % / 2.3406 %
|
||
|
||
||T1||/||T2|| : 5.4782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.367831 |
|
||
| 3 1 | 2 4 | 17 | | 0.902472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (+) 925 | 0.039955 |
|
||
| 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.039046 |
|
||
| 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046911 |
|
||
| 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | -0.037918 |
|
||
| 1 1 3 1 | 4 5 1 3 | 26 29 | (-) 978 | -0.045693 |
|
||
| 1 1 3 1 | 5 5 1 3 | 27 29 | (-) 979 | -0.040167 |
|
||
| 1 1 3 1 | 9 5 1 3 | 31 29 | (-) 983 | -0.041949 |
|
||
| 1 1 3 1 | 10 5 1 3 | 32 29 | (-) 984 | -0.039970 |
|
||
| 2 2 3 1 | 4 3 1 4 | 17 18 | (+) 2295 | -0.040322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.196749
|
||
|
||
|
||
Printed all double excitations greater than 0.035915
|
||
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= 0.318005
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258629 7.037658
|
||
2 0.318064 8.654960
|
||
|
||
Converged root to diff. -0.000059 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -106.342659198235722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8949 % / 2.4706 %
|
||
|
||
||T1||/||T2|| : 5.3585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.900247 |
|
||
| 3 1 | 2 4 | 17 | | -0.367943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.047546 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.044452 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.047030 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.037384 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044573 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.043688 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.053803 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.040816 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.042784 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.038413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.196606
|
||
|
||
|
||
Printed all double excitations greater than 0.036691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7292 % / 2.0533 %
|
||
|
||
||T1||/||T2|| : 5.9109
|
||
|
||
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 | 23 | | 0.844043 |
|
||
| 1 3 | 2 1 | 24 | | -0.367235 |
|
||
| 1 3 | 3 1 | 25 | | -0.311475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 4 | 1 40 | (-) 1327 | -0.036617 |
|
||
| 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.046487 |
|
||
| 3 1 1 1 | 1 4 2 4 | 6 40 | (-) 1332 | -0.042769 |
|
||
| 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.037379 |
|
||
| 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.040651 |
|
||
| 1 1 3 1 | 12 3 1 4 | 34 39 | (-) 1326 | -0.043230 |
|
||
| 3 1 2 2 | 3 8 1 1 | 11 28 | (+) 2469 | -0.036473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.197198
|
||
|
||
|
||
Printed all double excitations greater than 0.033361
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.258629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258816 7.042733
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.258816
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.258817 7.042779
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -106.401905743977821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8711 % / 2.4035 %
|
||
|
||
||T1||/||T2|| : 5.4349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.900386 |
|
||
| 3 1 | 2 4 | 17 | | -0.368701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 4 1 3 | 2 28 | (-) 920 | -0.046741 |
|
||
| 3 1 1 1 | 3 4 1 3 | 3 28 | (-) 921 | -0.043941 |
|
||
| 3 1 1 1 | 2 4 2 3 | 7 28 | (-) 925 | -0.046232 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (+) 926 | 0.036878 |
|
||
| 3 1 1 1 | 3 4 2 3 | 8 28 | (-) 926 | -0.044067 |
|
||
| 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.042366 |
|
||
| 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.052471 |
|
||
| 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | -0.040243 |
|
||
| 4 2 1 1 | 1 2 1 4 | 1 17 | (+) 2261 | -0.041951 |
|
||
| 4 2 1 1 | 2 2 1 4 | 2 17 | (+) 2262 | -0.037903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.196698
|
||
|
||
|
||
Printed all double excitations greater than 0.036192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2218
|
||
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= 0.490471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3993327112 10.8663958316
|
||
2 0.4011353146 10.9154471645
|
||
3 0.4893158859 13.3149625725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.261390407266347
|
||
@@ 4 2 -106.259587803897077
|
||
@@ 4 3 -106.171407232502659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2617 %
|
||
|
||
Double Excitation Contribution : 8.7383 %
|
||
|
||
||T1||/||T2|| : 3.2317
|
||
|
||
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 | 14 | | 0.629518 |
|
||
| 2 3 | 2 1 | 15 | | -0.229175 |
|
||
| 3 2 | 1 1 | 9 | | 0.629518 |
|
||
| 3 2 | 2 1 | 10 | | -0.229175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072117 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066990 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064434 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.060970 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.070212 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064434 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.060970 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070212 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072117 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.191062
|
||
|
||
Printed all double excitations greater than 0.059121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4495 %
|
||
|
||
Double Excitation Contribution : 8.5505 %
|
||
|
||
||T1||/||T2|| : 3.2703
|
||
|
||
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 | 14 | | 0.631102 |
|
||
| 2 3 | 2 1 | 15 | | -0.227259 |
|
||
| 3 2 | 1 1 | 9 | | -0.631102 |
|
||
| 3 2 | 2 1 | 10 | | 0.227259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071378 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.066681 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064538 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061219 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.070443 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064538 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061219 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070443 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071378 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.191258
|
||
|
||
Printed all double excitations greater than 0.058483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6762 %
|
||
|
||
Double Excitation Contribution : 9.3238 %
|
||
|
||
||T1||/||T2|| : 3.1185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | -0.946025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.085272 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.102774 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.098168 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.091095 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.098168 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.091095 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.083161 |
|
||
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.063800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.190448
|
||
|
||
Printed all double excitations greater than 0.061070
|
||
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= 0.489316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399337 10.866523
|
||
2 0.401140 10.915586
|
||
3 0.489318 13.315021
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.171405097295136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2664 %
|
||
|
||
Double Excitation Contribution : 8.7336 %
|
||
|
||
||T1||/||T2|| : 3.2326
|
||
|
||
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 | 14 | | 0.629537 |
|
||
| 2 3 | 2 1 | 15 | | -0.229168 |
|
||
| 3 2 | 1 1 | 9 | | 0.629537 |
|
||
| 3 2 | 2 1 | 10 | | -0.229168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.072099 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066976 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064417 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.060934 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.070177 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.064417 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.060934 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070177 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.072099 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.191067
|
||
|
||
Printed all double excitations greater than 0.059105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4544 %
|
||
|
||
Double Excitation Contribution : 8.5456 %
|
||
|
||
||T1||/||T2|| : 3.2714
|
||
|
||
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 | 14 | | 0.631122 |
|
||
| 2 3 | 2 1 | 15 | | -0.227255 |
|
||
| 3 2 | 1 1 | 9 | | -0.631122 |
|
||
| 3 2 | 2 1 | 10 | | 0.227255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.071359 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.066668 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.064520 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061182 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.070406 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.064520 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061182 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.070406 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.071359 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.191264
|
||
|
||
Printed all double excitations greater than 0.058466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3150 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6762 %
|
||
|
||
Double Excitation Contribution : 9.3238 %
|
||
|
||
||T1||/||T2|| : 3.1185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | -0.946025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | 0.085272 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | -0.102774 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | -0.098168 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | -0.091095 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | -0.098168 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | -0.091095 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.083161 |
|
||
| 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | -0.063800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.190448
|
||
|
||
Printed all double excitations greater than 0.061070
|
||
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= 0.401140
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399597 10.873592
|
||
2 0.401386 10.922262
|
||
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= 0.401386
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399597 10.873580
|
||
2 0.401385 10.922251
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.259337754170431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8736 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6204 %
|
||
|
||
Double Excitation Contribution : 8.3796 %
|
||
|
||
||T1||/||T2|| : 3.3066
|
||
|
||
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 | 14 | | 0.630642 |
|
||
| 2 3 | 2 1 | 15 | | -0.229836 |
|
||
| 3 2 | 1 1 | 9 | | 0.630642 |
|
||
| 3 2 | 2 1 | 10 | | -0.229836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070794 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066207 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.063005 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.067021 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.063005 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067021 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070794 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.191437
|
||
|
||
Printed all double excitations greater than 0.057895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8119 %
|
||
|
||
Double Excitation Contribution : 8.1881 %
|
||
|
||
||T1||/||T2|| : 3.3486
|
||
|
||
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 | 14 | | 0.632183 |
|
||
| 2 3 | 2 1 | 15 | | -0.228065 |
|
||
| 3 2 | 1 1 | 9 | | -0.632183 |
|
||
| 3 2 | 2 1 | 10 | | 0.228065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | -0.070023 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | -0.065886 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.063084 |
|
||
| 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.057801 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.067244 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | -0.063084 |
|
||
| 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.057801 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.067244 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070023 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.065886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.191637
|
||
|
||
Printed all double excitations greater than 0.057230
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.399597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.399601 10.873707
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -106.261121731957161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6257 %
|
||
|
||
Double Excitation Contribution : 8.3743 %
|
||
|
||
||T1||/||T2|| : 3.3078
|
||
|
||
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 | 14 | | 0.630661 |
|
||
| 2 3 | 2 1 | 15 | | -0.229847 |
|
||
| 3 2 | 1 1 | 9 | | 0.630661 |
|
||
| 3 2 | 2 1 | 10 | | -0.229847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | 1670 | 0.070776 |
|
||
| 3 1 2 1 | 3 5 1 3 | 11 29 | 1671 | 0.066195 |
|
||
| 3 1 2 1 | 4 9 1 4 | 12 45 | 1960 | 0.062985 |
|
||
| 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.066979 |
|
||
| 2 1 3 1 | 2 5 1 3 | 15 29 | 1675 | 0.062985 |
|
||
| 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.066979 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | 1965 | 0.070776 |
|
||
| 2 1 3 1 | 5 9 1 4 | 18 45 | 1966 | 0.066195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.191443
|
||
|
||
Printed all double excitations greater than 0.057877
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4418
|
||
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= 0.491112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3961121176 10.7787590212
|
||
2 0.4005406781 10.8992662826
|
||
3 0.4902025490 13.3390899021
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -106.264611000888934
|
||
@@ 4 2 -106.260182440380902
|
||
@@ 4 3 -106.170520569429002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8244 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0209 % / 2.1547 %
|
||
|
||
||T1||/||T2|| : 5.5218
|
||
|
||
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 | 14 | | 0.636855 |
|
||
| 2 3 | 2 1 | 15 | | -0.258244 |
|
||
| 3 2 | 1 1 | 9 | | 0.636855 |
|
||
| 3 2 | 2 1 | 10 | | -0.258244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035880 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.196799
|
||
|
||
|
||
Printed all double excitations greater than 0.035640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6809 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0680 % / 2.2511 %
|
||
|
||
||T1||/||T2|| : 5.3971
|
||
|
||
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 | 14 | | -0.647177 |
|
||
| 2 3 | 2 1 | 15 | | 0.237510 |
|
||
| 3 2 | 1 1 | 9 | | 0.647177 |
|
||
| 3 2 | 2 1 | 10 | | -0.237510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.037072 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.037072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.196653
|
||
|
||
|
||
Printed all double excitations greater than 0.036437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9207 % / 2.4766 %
|
||
|
||
||T1||/||T2|| : 5.3325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | -0.967209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.040957 |
|
||
| 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.040957 |
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.044041 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.052986 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.051212 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.047251 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.051212 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.047251 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.196573
|
||
|
||
|
||
Printed all double excitations greater than 0.036864
|
||
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= 0.490203
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396105 10.778559
|
||
2 0.400533 10.899065
|
||
3 0.490194 13.338854
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -106.170529224776146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8244 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0209 % / 2.1547 %
|
||
|
||
||T1||/||T2|| : 5.5218
|
||
|
||
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 | 14 | | 0.636856 |
|
||
| 2 3 | 2 1 | 15 | | -0.258243 |
|
||
| 3 2 | 1 1 | 9 | | 0.636856 |
|
||
| 3 2 | 2 1 | 10 | | -0.258243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035880 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.196799
|
||
|
||
|
||
Printed all double excitations greater than 0.035640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6809 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0680 % / 2.2511 %
|
||
|
||
||T1||/||T2|| : 5.3971
|
||
|
||
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 | 14 | | -0.647177 |
|
||
| 2 3 | 2 1 | 15 | | 0.237510 |
|
||
| 3 2 | 1 1 | 9 | | 0.647177 |
|
||
| 3 2 | 2 1 | 10 | | -0.237510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.037072 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.037072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.196653
|
||
|
||
|
||
Printed all double excitations greater than 0.036437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6027 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9207 % / 2.4766 %
|
||
|
||
||T1||/||T2|| : 5.3325
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 4 | 7 | | -0.967209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 11 2 1 4 | 33 17 | (+) 577 | 0.040957 |
|
||
| 3 1 1 2 | 2 1 4 1 | 17 21 | (+) 697 | 0.040957 |
|
||
| 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | -0.044041 |
|
||
| 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | 0.052986 |
|
||
| 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | 0.051212 |
|
||
| 4 1 1 1 | 1 11 2 2 | 3 23 | (-) 1555 | 0.047251 |
|
||
| 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | 0.051212 |
|
||
| 4 1 1 1 | 2 11 4 2 | 8 23 | (-) 1560 | 0.047251 |
|
||
| 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.041512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.196573
|
||
|
||
|
||
Printed all double excitations greater than 0.036864
|
||
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= 0.400533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396321 10.784447
|
||
2 0.400794 10.906158
|
||
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= 0.400794
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396323 10.784500
|
||
2 0.400796 10.906212
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -106.259927187866097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9943 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9479 % / 2.0579 %
|
||
|
||
||T1||/||T2|| : 5.6807
|
||
|
||
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 | 14 | | 0.637163 |
|
||
| 2 3 | 2 1 | 15 | | -0.258955 |
|
||
| 3 2 | 1 1 | 9 | | 0.637163 |
|
||
| 3 2 | 2 1 | 10 | | -0.258955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035144 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.196971
|
||
|
||
|
||
Printed all double excitations greater than 0.034674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8578 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9913 % / 2.1510 %
|
||
|
||
||T1||/||T2|| : 5.5520
|
||
|
||
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 | 14 | | -0.647604 |
|
||
| 2 3 | 2 1 | 15 | | 0.238059 |
|
||
| 3 2 | 1 1 | 9 | | 0.647604 |
|
||
| 3 2 | 2 1 | 10 | | -0.238059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.036331 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | 0.036331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.196833
|
||
|
||
|
||
Printed all double excitations greater than 0.035453
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.396323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396336 10.784854
|
||
|
||
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 -106.264387016561116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.9454 % / 2.0538 %
|
||
|
||
||T1||/||T2|| : 5.6870
|
||
|
||
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 | 14 | | 0.637195 |
|
||
| 2 3 | 2 1 | 15 | | -0.258949 |
|
||
| 3 2 | 1 1 | 9 | | 0.637195 |
|
||
| 3 2 | 2 1 | 10 | | -0.258949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 2 5 1 3 | 10 29 | (-) 1670 | -0.035109 |
|
||
| 2 1 3 1 | 4 9 1 4 | 17 45 | (-) 1965 | -0.035109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.196978
|
||
|
||
|
||
Printed all double excitations greater than 0.034636
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -106.4458050069
|
||
Total MP2 energy: -106.6561383896
|
||
Total CC2 energy: -106.6615506021
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1441936 | 3.92371 | 31646.831 | 90.86 |
|
||
| ^1A1 | 2 | 0.2347382 | 6.38755 | 51519.082 | 91.75 |
|
||
| ^1A1 | 3 | 0.2925759 | 7.96140 | 64212.993 | 90.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1449264 | 3.94365 | 31807.667 | 97.22 |
|
||
| ^3A1 | 2 | 0.2326875 | 6.33175 | 51068.994 | 96.92 |
|
||
| ^3A1 | 3 | 0.2919572 | 7.94456 | 64077.202 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2217312 | 6.03361 | 48664.363 | 90.76 |
|
||
| ^1B1 | 2 | 0.2949832 | 8.02690 | 64741.325 | 92.15 |
|
||
| ^1B1 | 3 | 0.3370893 | 9.17267 | 73982.545 | 91.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2210058 | 6.01387 | 48505.174 | 96.73 |
|
||
| ^3B1 | 2 | 0.2931123 | 7.97599 | 64330.709 | 97.42 |
|
||
| ^3B1 | 3 | 0.3342171 | 9.09451 | 73352.183 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2217312 | 6.03361 | 48664.363 | 90.76 |
|
||
| ^1B2 | 2 | 0.2949832 | 8.02690 | 64741.325 | 92.15 |
|
||
| ^1B2 | 3 | 0.3370893 | 9.17267 | 73982.545 | 91.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2210058 | 6.01387 | 48505.174 | 96.73 |
|
||
| ^3B2 | 2 | 0.2931123 | 7.97599 | 64330.709 | 97.42 |
|
||
| ^3B2 | 3 | 0.3342171 | 9.09451 | 73352.183 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3685754 | 10.02945 | 80892.954 | 92.08 |
|
||
| ^1A2 | 2 | 0.3700704 | 10.07013 | 81221.055 | 92.26 |
|
||
| ^1A2 | 3 | 0.4584611 | 12.47536 | 100620.586 | 91.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3665053 | 9.97312 | 80438.618 | 97.06 |
|
||
| ^3A2 | 2 | 0.3696823 | 10.05957 | 81135.878 | 96.93 |
|
||
| ^3A2 | 3 | 0.4594172 | 12.50138 | 100830.417 | 97.07 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.5173570302
|
||
2 ^1A1 -106.4268123882
|
||
3 ^1A1 -106.3689746771
|
||
1 ^3A1 -106.5166242064
|
||
2 ^3A1 -106.4288631411
|
||
3 ^3A1 -106.3695933841
|
||
1 ^1B1 -106.4398194456
|
||
2 ^1B1 -106.3665674195
|
||
3 ^1B1 -106.3244613203
|
||
1 ^3B1 -106.4405447648
|
||
2 ^3B1 -106.3684383242
|
||
3 ^3B1 -106.3273334640
|
||
1 ^1B2 -106.4398194456
|
||
2 ^1B2 -106.3665674195
|
||
3 ^1B2 -106.3244613203
|
||
1 ^3B2 -106.4405447648
|
||
2 ^3B2 -106.3684383242
|
||
3 ^3B2 -106.3273334640
|
||
1 ^1A2 -106.2929751824
|
||
2 ^1A2 -106.2914802413
|
||
3 ^1A2 -106.2030894731
|
||
1 ^3A2 -106.2950452898
|
||
2 ^3A2 -106.2918683374
|
||
3 ^3A2 -106.2021334132
|
||
|
||
|
||
Total SCF energy: -106.4458050069
|
||
Total RSTAR energy: -106.6615506021
|
||
Total CCSD energy: -106.6564864200
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1846718 | 5.02518 | 40530.777 | 95.04 |
|
||
| ^1A1 | 2 | 0.2778401 | 7.56041 | 60978.856 | 95.38 |
|
||
| ^1A1 | 3 | 0.3410218 | 9.27968 | 74845.635 | 95.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1763400 | 4.79845 | 38702.148 | 98.40 |
|
||
| ^3A1 | 2 | 0.2705413 | 7.36180 | 59376.953 | 98.39 |
|
||
| ^3A1 | 3 | 0.3383826 | 9.20786 | 74266.390 | 98.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2627347 | 7.14938 | 57663.609 | 95.15 |
|
||
| ^1B1 | 2 | 0.3217565 | 8.75544 | 70617.384 | 95.26 |
|
||
| ^1B1 | 3 | 0.3704113 | 10.07940 | 81295.877 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2601162 | 7.07812 | 57088.906 | 98.38 |
|
||
| ^3B1 | 2 | 0.3165184 | 8.61290 | 69467.758 | 98.56 |
|
||
| ^3B1 | 3 | 0.3665915 | 9.97546 | 80457.532 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2627347 | 7.14938 | 57663.609 | 95.15 |
|
||
| ^1B2 | 2 | 0.3217565 | 8.75544 | 70617.384 | 95.26 |
|
||
| ^1B2 | 3 | 0.3704113 | 10.07940 | 81295.877 | 95.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2601162 | 7.07812 | 57088.906 | 98.38 |
|
||
| ^3B2 | 2 | 0.3165184 | 8.61290 | 69467.758 | 98.56 |
|
||
| ^3B2 | 3 | 0.3665915 | 9.97546 | 80457.532 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3998774 | 10.88122 | 87762.939 | 95.44 |
|
||
| ^1A2 | 2 | 0.4015062 | 10.92554 | 88120.434 | 95.65 |
|
||
| ^1A2 | 3 | 0.4904708 | 13.34639 | 107645.907 | 95.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3957403 | 10.76864 | 86854.955 | 98.58 |
|
||
| ^3A2 | 2 | 0.4008315 | 10.90718 | 87972.334 | 98.50 |
|
||
| ^3A2 | 3 | 0.4911119 | 13.36384 | 107786.605 | 98.33 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.4718146095
|
||
2 ^1A1 -106.3786463050
|
||
3 ^1A1 -106.3154646130
|
||
1 ^3A1 -106.4801464585
|
||
2 ^3A1 -106.3859451151
|
||
3 ^3A1 -106.3181038457
|
||
1 ^1B1 -106.3937516825
|
||
2 ^1B1 -106.3347299398
|
||
3 ^1B1 -106.2860751463
|
||
1 ^3B1 -106.3963702238
|
||
2 ^3B1 -106.3399680219
|
||
3 ^3B1 -106.2898949264
|
||
1 ^1B2 -106.3937516825
|
||
2 ^1B2 -106.3347299398
|
||
3 ^1B2 -106.2860751463
|
||
1 ^3B2 -106.3963702238
|
||
2 ^3B2 -106.3399680219
|
||
3 ^3B2 -106.2898949264
|
||
1 ^1A2 -106.2566090419
|
||
2 ^1A2 -106.2549801770
|
||
3 ^1A2 -106.1660155751
|
||
1 ^3A2 -106.2607461240
|
||
2 ^3A2 -106.2556549688
|
||
3 ^3A2 -106.1653745051
|
||
|
||
|
||
Total SCF energy: -106.4458050069
|
||
Total RSTAR energy: -106.6564864200
|
||
Total CC3 energy: -106.6607231184
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1806300 | 4.91519 | 39643.698 | 90.19 |
|
||
| ^1A1 | 2 | 0.2753323 | 7.49217 | 60428.462 | 91.22 |
|
||
| ^1A1 | 3 | 0.3368212 | 9.16537 | 73923.702 | 90.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1765516 | 4.80421 | 38748.602 | 96.95 |
|
||
| ^3A1 | 2 | 0.2704659 | 7.35975 | 59360.395 | 96.74 |
|
||
| ^3A1 | 3 | 0.3351424 | 9.11969 | 73555.265 | 96.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2606836 | 7.09356 | 57213.430 | 90.61 |
|
||
| ^1B1 | 2 | 0.3216534 | 8.75263 | 70594.751 | 91.53 |
|
||
| ^1B1 | 3 | 0.3686564 | 10.03165 | 80910.719 | 90.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2588174 | 7.04278 | 56803.847 | 96.73 |
|
||
| ^3B1 | 2 | 0.3180639 | 8.65496 | 69806.961 | 97.22 |
|
||
| ^3B1 | 3 | 0.3653466 | 9.94159 | 80184.310 | 96.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2606836 | 7.09356 | 57213.430 | 90.61 |
|
||
| ^1B2 | 2 | 0.3216534 | 8.75263 | 70594.751 | 91.53 |
|
||
| ^1B2 | 3 | 0.3686564 | 10.03165 | 80910.719 | 90.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2588174 | 7.04278 | 56803.847 | 96.73 |
|
||
| ^3B2 | 2 | 0.3180639 | 8.65496 | 69806.961 | 97.22 |
|
||
| ^3B2 | 3 | 0.3653466 | 9.94159 | 80184.310 | 96.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3996014 | 10.87371 | 87702.366 | 91.63 |
|
||
| ^1A2 | 2 | 0.4013854 | 10.92225 | 88093.904 | 91.81 |
|
||
| ^1A2 | 3 | 0.4893180 | 13.31502 | 107392.891 | 90.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3963361 | 10.78485 | 86985.719 | 97.00 |
|
||
| ^3A2 | 2 | 0.4007959 | 10.90621 | 87964.538 | 96.86 |
|
||
| ^3A2 | 3 | 0.4901939 | 13.33885 | 107585.123 | 96.60 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -106.4800931396
|
||
2 ^1A1 -106.3853907831
|
||
3 ^1A1 -106.3239019450
|
||
1 ^3A1 -106.4841714973
|
||
2 ^3A1 -106.3902572576
|
||
3 ^3A1 -106.3255806696
|
||
1 ^1B1 -106.4000395492
|
||
2 ^1B1 -106.3390697636
|
||
3 ^1B1 -106.2920667518
|
||
1 ^3B1 -106.4019057440
|
||
2 ^3B1 -106.3426591982
|
||
3 ^3B1 -106.2953765189
|
||
1 ^1B2 -106.4000395492
|
||
2 ^1B2 -106.3390697636
|
||
3 ^1B2 -106.2920667518
|
||
1 ^3B2 -106.4019057440
|
||
2 ^3B2 -106.3426591982
|
||
3 ^3B2 -106.2953765189
|
||
1 ^1A2 -106.2611217320
|
||
2 ^1A2 -106.2593377542
|
||
3 ^1A2 -106.1714050973
|
||
1 ^3A2 -106.2643870166
|
||
2 ^3A2 -106.2599271879
|
||
3 ^3A2 -106.1705292248
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1123.674 155.703
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:41:48 2019
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 18 minutes 44 seconds
|
||
Total wall time used in DALTON: 2 minutes 36 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:41:48 2019
|
||
Host name : nazare065.cluster
|