8365 lines
350 KiB
Plaintext
8365 lines
350 KiB
Plaintext
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|
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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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|
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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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)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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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 17:24:22 2019
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Host name : nazare066.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/LIH/TZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
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BASIS
|
||
cc-pVTZ
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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=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 3.400
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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|
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
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||
|
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Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
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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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||
3 : 0.00000000 0.00000000 -0.42705354 Isotope 1
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||
1 : 0.00000000 0.00000000 2.97294646 Isotope 1
|
||
|
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The following elements were found: X Y
|
||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
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
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||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
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||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
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 -0.4270535393
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.9729464607
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.799203 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.799203
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.852682 0.000000 1.000000 0.000000
|
||
IC 2.852682 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 177159.24 MHz ( 5.909396 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.882352941176 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.69178584 4.30009042 14.34355770
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.30 seconds
|
||
Total CPU time used in HERMIT: 0.32 seconds
|
||
Total wall time used in HERMIT: 0.07 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: 4 1 1 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
|
||
-2.480520 -0.575847 -0.172381 -0.075252
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:23 2019
|
||
Host name : nazare066.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 4
|
||
@ 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 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 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 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.10 seconds
|
||
WALL time used in FORMSUP is 0.01 seconds
|
||
@ 1 -7.92498836491 7.52D-01 -7.92D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.965453
|
||
@ MULPOP Li 0.67; H -0.67;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97867687825 1.63D-01 -5.37D-02 2 0 0 0
|
||
Virial theorem: -V/T = 2.000713
|
||
@ MULPOP Li 0.48; H -0.48;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98296358090 2.51D-02 -4.29D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.007495
|
||
@ MULPOP Li 0.37; H -0.37;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98313027369 4.41D-03 -1.67D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.008073
|
||
@ MULPOP Li 0.34; H -0.34;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98314029454 1.12D-03 -1.00D-05 2 0 0 0
|
||
Virial theorem: -V/T = 2.007993
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98314116683 2.61D-04 -8.72D-07 2 0 0 0
|
||
Virial theorem: -V/T = 2.007973
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98314120752 3.00D-05 -4.07D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.007967
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98314120793 1.92D-06 -4.10D-10 2 0 0 0
|
||
Virial theorem: -V/T = 2.007967
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98314120793 2.61D-07 -1.13D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.983141207933 2.61D-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 : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.46413125 -0.29008160 -0.00500074 0.07360298 0.10137297
|
||
0.18038330 0.22510627 0.31209350 0.37165225 0.40883356
|
||
0.54905239 0.71430387 0.77168538 0.80373317 0.91200333
|
||
1.02459934 1.36966528 1.55585579 2.41731158 3.66198873
|
||
3.76820712 4.59912792
|
||
|
||
2 B1 0.03272115 0.11818605 0.23072083 0.36405480 0.71586468
|
||
0.74701156 0.75029038 0.93354132 1.26004804 3.75043325
|
||
4.29925122
|
||
|
||
3 B2 0.03272115 0.11818605 0.23072083 0.36405480 0.71586468
|
||
0.74701156 0.75029038 0.93354132 1.26004804 3.75043325
|
||
4.29925122
|
||
|
||
4 A2 0.22510627 0.71430387 0.77168538 3.66198873
|
||
|
||
E(LUMO) : -0.00500074 au (symmetry 1)
|
||
- E(HOMO) : -0.29008160 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.28508086 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.194 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.983141207933
|
||
@ Nuclear repulsion: 0.882352941176
|
||
@ Electronic energy: -8.865494149110
|
||
|
||
@ Final gradient norm: 0.000000260879
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:23 2019
|
||
Host name : nazare066.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 0.9988 -0.0059 0.0235 -0.0024 -0.0760 -0.0381 0.0000
|
||
2 Li :s -0.0039 0.5767 -0.2791 -0.2718 -1.0300 -0.6108 0.0000
|
||
3 Li :s -0.0012 -0.0666 0.3769 -0.0219 -1.2536 -0.5970 -0.0000
|
||
4 Li :s 0.0035 -0.1748 -0.9284 -0.0905 3.1367 0.9070 -0.0000
|
||
5 Li :pz -0.0699 0.5240 0.3721 0.1128 0.3305 0.1664 0.0000
|
||
6 Li :pz 0.0329 -0.1862 -0.0510 1.0449 0.3278 -1.3773 0.0000
|
||
7 Li :pz 0.0276 -0.1772 0.3281 -1.4606 -0.1827 0.4732 -0.0000
|
||
8 Li :dxx 0.0010 -0.0088 -0.0201 0.0150 0.0765 0.0643 0.1165
|
||
9 Li :dyy 0.0010 -0.0088 -0.0201 0.0150 0.0765 0.0643 -0.1165
|
||
10 Li :dzz -0.0028 0.0111 -0.0157 -0.0258 0.0922 -0.0286 -0.0000
|
||
11 Li :dxx -0.0005 -0.0120 0.0612 -0.0547 -0.2544 -0.3134 -0.5789
|
||
12 Li :dyy -0.0005 -0.0120 0.0612 -0.0547 -0.2544 -0.3134 0.5789
|
||
13 Li :dzz -0.0006 0.0003 0.0208 0.0431 -0.3422 0.2954 0.0000
|
||
14 Li :fxxz 0.0024 -0.0039 0.0024 -0.0364 -0.0010 0.0514 0.0239
|
||
15 Li :fyyz 0.0024 -0.0039 0.0024 -0.0364 -0.0010 0.0514 -0.0239
|
||
16 Li :fzzz 0.0009 0.0011 0.0017 -0.0391 0.0009 0.0464 -0.0000
|
||
17 H :s -0.0026 0.6886 0.1210 0.2297 -0.1304 0.3391 -0.0000
|
||
18 H :s 0.0112 -0.0626 -0.0054 -0.0779 0.1401 -0.2973 0.0000
|
||
19 H :s 0.0038 0.0708 0.0322 0.0886 -0.2330 0.4871 -0.0000
|
||
21 H :pz -0.0051 -0.0094 -0.0001 -0.0314 0.0319 -0.0075 0.0000
|
||
22 H :dxx -0.0007 -0.0003 -0.0003 0.0042 -0.0059 0.0100 -0.0001
|
||
23 H :dyy -0.0007 -0.0003 -0.0003 0.0042 -0.0059 0.0100 0.0001
|
||
24 H :dzz -0.0001 0.0009 0.0001 0.0048 -0.0082 0.0150 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0189 -0.1050 0.1479 -0.0298 0.0000
|
||
2 Li :s 0.2971 -0.1226 -0.3717 0.3344 0.0000
|
||
3 Li :s 1.2516 -1.5387 0.0322 -0.8215 -0.0000
|
||
4 Li :s 0.3849 0.8891 -1.7517 -0.2027 -0.0000
|
||
5 Li :pz -1.6679 -2.9492 -1.4411 0.7738 0.0000
|
||
6 Li :pz 4.6570 0.7717 1.1789 -1.6832 -0.0000
|
||
7 Li :pz -0.1253 0.8547 0.2156 -0.2472 -0.0000
|
||
8 Li :dxx 0.0942 0.0787 -0.2271 0.2608 0.6273
|
||
9 Li :dyy 0.0942 0.0787 -0.2271 0.2608 -0.6273
|
||
10 Li :dzz -0.0844 0.2648 -0.2858 -0.3742 -0.0000
|
||
11 Li :dxx -0.4371 -0.0876 0.6732 -0.2180 -0.4060
|
||
12 Li :dyy -0.4371 -0.0876 0.6732 -0.2180 0.4060
|
||
13 Li :dzz 1.1146 -1.3502 0.4847 -0.1614 0.0000
|
||
14 Li :fxxz -0.1149 -0.1279 -0.0750 0.0437 -0.2578
|
||
15 Li :fyyz -0.1149 -0.1279 -0.0750 0.0437 0.2578
|
||
16 Li :fzzz -0.1014 -0.1427 -0.1055 -0.0060 -0.0000
|
||
17 H :s -0.3459 0.3296 0.1089 0.0532 -0.0000
|
||
18 H :s 0.4355 -0.4904 -0.4135 -1.5565 0.0000
|
||
19 H :s -3.5083 3.3788 1.1584 2.8309 -0.0000
|
||
20 H :pz -0.0047 0.0141 0.0211 0.0256 -0.0000
|
||
21 H :pz 0.0092 -0.0304 -0.1002 -0.2024 0.0000
|
||
22 H :dxx -0.0144 0.0243 0.0211 0.0622 0.0015
|
||
23 H :dyy -0.0144 0.0243 0.0211 0.0622 -0.0015
|
||
24 H :dzz -0.0137 0.0153 0.0230 0.0728 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3746 0.3744 0.3538 -3.6811 -0.2853 -0.0000 0.1551
|
||
2 Li :px -0.4153 1.5413 -0.0019 4.1136 0.2842 -0.0000 -0.1733
|
||
3 Li :px 0.9464 -1.3168 -0.2060 0.6372 0.0713 0.0000 -0.0346
|
||
4 Li :dxz 0.0185 0.0048 -0.2237 0.1190 -1.1332 -0.0000 0.8227
|
||
5 Li :dxz -0.1042 -0.1806 1.1352 -0.0215 0.7711 0.0000 -0.5464
|
||
6 Li :fxxx 0.0145 -0.0539 0.0046 -0.1931 -0.1129 -0.2041 -0.1079
|
||
7 Li :fxyy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 0.6124 -0.1079
|
||
8 Li :fxzz 0.0148 -0.0513 -0.0254 -0.2006 0.3980 0.0000 0.4481
|
||
9 H :px -0.0001 0.0011 0.0107 0.0006 0.0086 0.0000 -0.0077
|
||
10 H :px 0.0092 0.0115 -0.0141 -0.0043 -0.0773 -0.0000 0.1818
|
||
11 H :dxz 0.0004 -0.0012 -0.0045 -0.0013 0.0119 0.0000 0.0253
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.8690 0.0862 -0.2581
|
||
2 Li :px 1.5809 -0.0051 0.2437
|
||
3 Li :px 2.6782 -0.0426 0.0677
|
||
4 Li :dxz -0.0139 -0.5510 -0.2612
|
||
5 Li :dxz 0.0111 -0.1250 0.1320
|
||
6 Li :fxxx 0.4350 0.0522 0.0090
|
||
7 Li :fxyy 0.4350 0.0522 0.0090
|
||
8 Li :fxzz 0.4227 -0.5538 -0.1166
|
||
9 H :px -0.0005 -0.1207 0.3345
|
||
10 H :px 0.0220 1.4515 -0.0218
|
||
11 H :dxz 0.0074 0.0016 -0.9865
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3746 0.3744 0.3538 -3.6811 -0.2853 -0.0000 0.1551
|
||
2 Li :py -0.4153 1.5413 -0.0019 4.1136 0.2842 -0.0000 -0.1733
|
||
3 Li :py 0.9464 -1.3168 -0.2060 0.6372 0.0713 0.0000 -0.0346
|
||
4 Li :dyz 0.0185 0.0048 -0.2237 0.1190 -1.1332 -0.0000 0.8227
|
||
5 Li :dyz -0.1042 -0.1806 1.1352 -0.0215 0.7711 0.0000 -0.5464
|
||
6 Li :fxxy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 0.6124 -0.1079
|
||
7 Li :fyyy 0.0145 -0.0539 0.0046 -0.1931 -0.1129 -0.2041 -0.1079
|
||
8 Li :fyzz 0.0148 -0.0513 -0.0254 -0.2006 0.3980 0.0000 0.4481
|
||
9 H :py -0.0001 0.0011 0.0107 0.0006 0.0086 0.0000 -0.0077
|
||
10 H :py 0.0092 0.0115 -0.0141 -0.0043 -0.0773 -0.0000 0.1818
|
||
11 H :dyz 0.0004 -0.0012 -0.0045 -0.0013 0.0119 0.0000 0.0253
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.8690 0.0862 -0.2581
|
||
2 Li :py 1.5809 -0.0051 0.2437
|
||
3 Li :py 2.6782 -0.0426 0.0677
|
||
4 Li :dyz -0.0139 -0.5510 -0.2612
|
||
5 Li :dyz 0.0111 -0.1250 0.1320
|
||
6 Li :fxxy 0.4350 0.0522 0.0090
|
||
7 Li :fyyy 0.4350 0.0522 0.0090
|
||
8 Li :fyzz 0.4227 -0.5538 -0.1166
|
||
9 H :py -0.0005 -0.1207 0.3345
|
||
10 H :py 0.0220 1.4515 -0.0218
|
||
11 H :dyz 0.0074 0.0016 -0.9865
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2330 -1.2545 -0.7424 -0.0461
|
||
2 Li :dxy 1.1577 0.8120 0.4242 -0.0075
|
||
3 Li :fxyz -0.0479 0.5156 -0.8557 -0.1224
|
||
4 H :dxy 0.0002 -0.0030 0.0000 1.0089
|
||
|
||
Total CPU time used in SIRIUS : 0.26 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:24:23 2019
|
||
Host name : nazare066.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0248967192976330
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0248923301122819
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0250741862028132
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0250839637245992
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0250790188902990
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0250807666439812
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0250809317834015
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0250808630984682
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0250808635477959
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.025080863548
|
||
Final 2-norm of the CC vector function: 4.88606749D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9831412079
|
||
|
||
Total MP2 energy: -8.0248967193
|
||
|
||
Total CC2 energy: -8.0250808635
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1303742859 3.5476647849
|
||
2 0.2324554755 6.3254352563
|
||
3 0.2462475996 6.7007380430
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.894706577641402
|
||
@@ 1 2 -7.792625388021569
|
||
@@ 1 3 -7.778833263965987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4152 %
|
||
|
||
Double Excitation Contribution : 4.5848 %
|
||
|
||
||T1||/||T2|| : 4.5620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.919575 |
|
||
| 1 1 | 2 2 | 24 | | 0.211943 |
|
||
| 1 1 | 3 2 | 25 | | 0.229937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.103241 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.119867 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.079995 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.077280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.195361
|
||
|
||
Printed all double excitations greater than 0.042824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3338 %
|
||
|
||
Double Excitation Contribution : 3.6662 %
|
||
|
||
||T1||/||T2|| : 5.1261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.821600 |
|
||
| 1 1 | 3 2 | 25 | | -0.527519 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.057655 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.086656 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.088551 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.049528 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.060290 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.042837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5049 %
|
||
|
||
Double Excitation Contribution : 4.4951 %
|
||
|
||
||T1||/||T2|| : 4.6094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.318454 |
|
||
| 1 1 | 2 2 | 24 | | 0.470113 |
|
||
| 1 1 | 3 2 | 25 | | 0.779600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.108474 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.055987 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.075138 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.050798 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.043628 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.068136 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.071430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195453
|
||
|
||
Printed all double excitations greater than 0.042403
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 23
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1096573090 2.9839271674
|
||
2 0.2055690860 5.5938193807
|
||
3 0.2398038192 6.5253938603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.915423554521029
|
||
@@ 1 2 -7.819511777554607
|
||
@@ 1 3 -7.785277044308414
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 0.5288 %
|
||
|
||
||T1||/||T2|| : 13.6657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.868203 |
|
||
| 1 1 | 2 2 | 24 | | 0.364364 |
|
||
| 1 1 | 4 2 | 26 | | 0.254385 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.029818 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.016929 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.032142 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.016222 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.038094 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.014618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.199467
|
||
|
||
|
||
Printed all double excitations greater than 0.014596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2747 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 0.7239 %
|
||
|
||
||T1||/||T2|| : 11.6990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.303004 |
|
||
| 1 1 | 2 2 | 24 | | 0.729517 |
|
||
| 1 1 | 3 2 | 25 | | -0.522706 |
|
||
| 1 1 | 4 2 | 26 | | 0.202829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.050613 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.025572 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024359 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.029978 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.021125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.199273
|
||
|
||
|
||
Printed all double excitations greater than 0.017033
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 0.9079 %
|
||
|
||
||T1||/||T2|| : 10.4364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.365010 |
|
||
| 1 1 | 3 2 | 25 | | 0.687298 |
|
||
| 1 1 | 4 2 | 26 | | 0.524362 |
|
||
| 1 1 | 8 2 | 30 | | 0.209174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.041643 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.023594 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.037329 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.020140 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.037498 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.031981 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028781 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019076
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1668496233 4.5402092039
|
||
2 0.2515802349 6.8458464325
|
||
3 0.3315402520 9.0216691781
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.858231240285667
|
||
@@ 2 2 -7.773500628611648
|
||
@@ 2 3 -7.693540611554456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8197 %
|
||
|
||
Double Excitation Contribution : 5.1803 %
|
||
|
||
||T1||/||T2|| : 4.2783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.846465 |
|
||
| 2 1 | 2 2 | 13 | | 0.455216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098843 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.098281 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.082670 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.077038 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.057057 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.047273 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194751
|
||
|
||
Printed all double excitations greater than 0.045520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1996 %
|
||
|
||
Double Excitation Contribution : 4.8004 %
|
||
|
||
||T1||/||T2|| : 4.4533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.476393 |
|
||
| 2 1 | 2 2 | 13 | | 0.829390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051537 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.063751 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.089165 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090829 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081386 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195141
|
||
|
||
Printed all double excitations greater than 0.043820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8536 %
|
||
|
||
Double Excitation Contribution : 4.1464 %
|
||
|
||
||T1||/||T2|| : 4.8080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.965620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.041937 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.042040 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.074241 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086854 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.075785 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.054785 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.082780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195810
|
||
|
||
Printed all double excitations greater than 0.040726
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1535322860 4.1778260227
|
||
2 0.2467887828 6.7154643871
|
||
3 0.3063330685 8.3357468226
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.871548577557022
|
||
@@ 2 2 -7.778292080761384
|
||
@@ 2 3 -7.718747795068795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 0.6738 %
|
||
|
||
||T1||/||T2|| : 12.1120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.800203 |
|
||
| 2 1 | 2 2 | 13 | | 0.513128 |
|
||
| 2 1 | 3 2 | 14 | | 0.271788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032486 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.036969 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028148 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.016490 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.033412 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016548 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.019029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.0563 %
|
||
|
||
||T1||/||T2|| : 9.6668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.577037 |
|
||
| 2 1 | 2 2 | 13 | | 0.758893 |
|
||
| 2 1 | 3 2 | 14 | | 0.215178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034187 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039098 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026629 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028871 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.035169 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037629 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.027412 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 0.7970 %
|
||
|
||
||T1||/||T2|| : 11.1395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | -0.325131 |
|
||
| 2 1 | 3 2 | 14 | | 0.923087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018559 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021918 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020058 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018326 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038989 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.038329 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029649 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.033538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1668496233 4.5402092039
|
||
2 0.2515802349 6.8458464325
|
||
3 0.3315402520 9.0216691781
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.858231240285667
|
||
@@ 3 2 -7.773500628611650
|
||
@@ 3 3 -7.693540611554457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8197 %
|
||
|
||
Double Excitation Contribution : 5.1803 %
|
||
|
||
||T1||/||T2|| : 4.2783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.846465 |
|
||
| 3 1 | 2 2 | 13 | | 0.455216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098843 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.098281 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.082670 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.077038 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.057057 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.047273 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.056373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.194751
|
||
|
||
Printed all double excitations greater than 0.045520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1996 %
|
||
|
||
Double Excitation Contribution : 4.8004 %
|
||
|
||
||T1||/||T2|| : 4.4533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.476393 |
|
||
| 3 1 | 2 2 | 13 | | 0.829390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.051537 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.063751 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.089165 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.090829 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081386 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195141
|
||
|
||
Printed all double excitations greater than 0.043820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8536 %
|
||
|
||
Double Excitation Contribution : 4.1464 %
|
||
|
||
||T1||/||T2|| : 4.8080
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.965620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.041937 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.042040 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.074241 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.086854 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.075785 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.054785 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.082780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195810
|
||
|
||
Printed all double excitations greater than 0.040726
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
Start vector guessed from diagonal
|
||
... selected element no. 14
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1535322860 4.1778260227
|
||
2 0.2467887828 6.7154643871
|
||
3 0.3063330685 8.3357468226
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.871548577557022
|
||
@@ 3 2 -7.778292080761382
|
||
@@ 3 3 -7.718747795068795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 0.6738 %
|
||
|
||
||T1||/||T2|| : 12.1120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.800203 |
|
||
| 3 1 | 2 2 | 13 | | 0.513128 |
|
||
| 3 1 | 3 2 | 14 | | 0.271788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.032486 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.036969 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028148 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.016490 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.033412 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016548 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.019029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0025 % / 1.0563 %
|
||
|
||
||T1||/||T2|| : 9.6668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.577037 |
|
||
| 3 1 | 2 2 | 13 | | 0.758893 |
|
||
| 3 1 | 3 2 | 14 | | 0.215178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034187 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039098 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.026629 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.028871 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.035169 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037629 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.027412 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.030948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0024 % / 0.7970 %
|
||
|
||
||T1||/||T2|| : 11.1395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | -0.325131 |
|
||
| 3 1 | 3 2 | 14 | | 0.923087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.018559 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.021918 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.020058 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.018326 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.038989 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.038329 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029649 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.033538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.262
|
||
Start vector guessed from diagonal
|
||
... selected element no.263
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3261191775 8.8741542368
|
||
2 0.6459294724 17.5766350462
|
||
3 0.7306064466 19.8808127235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.698961686063364
|
||
@@ 4 2 -7.379151391142341
|
||
@@ 4 3 -7.294474416992016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0091 %
|
||
|
||
Double Excitation Contribution : 4.9909 %
|
||
|
||
||T1||/||T2|| : 4.3631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.972043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.101793 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.102543 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.095496 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.084306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.194945
|
||
|
||
Printed all double excitations greater than 0.044681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0927 %
|
||
|
||
Double Excitation Contribution : 99.9073 %
|
||
|
||
||T1||/||T2|| : 0.0305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.030295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.006090
|
||
|
||
Printed all double excitations greater than 0.199907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6322 %
|
||
|
||
Double Excitation Contribution : 97.3678 %
|
||
|
||
||T1||/||T2|| : 0.1644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.047750 |
|
||
| 4 1 | 2 2 | 6 | | 0.121423 |
|
||
| 4 1 | 3 2 | 7 | | 0.096429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.696585 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.696577 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9984
|
||
|
||
Printed all single excitations greater than 0.032448
|
||
|
||
Printed all double excitations greater than 0.197350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3272396973 8.9046451333
|
||
2 0.6456055016 17.5678193528
|
||
3 0.7308808182 19.8882787547
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.697841166198199
|
||
@@ 4 2 -7.379475361922077
|
||
@@ 4 3 -7.294200045385388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1205 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 0.8773 %
|
||
|
||
||T1||/||T2|| : 10.6162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.992285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.043525 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.046609 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.038955 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.021204 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.042591 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199119
|
||
|
||
|
||
Printed all double excitations greater than 0.018756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.5345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 98.4655 %
|
||
|
||
||T1||/||T2|| : 0.1248
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.104334 |
|
||
| 4 1 | 3 2 | 7 | | 0.066726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.701630 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.701602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.024775
|
||
|
||
|
||
Printed all double excitations greater than 0.198460
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0250808635477959
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0325283720720382
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0358025496015859
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0358930608688457
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0359226141430700
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0359446340693363
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0359518582558120
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0359517059741421
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0359521295417373
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0359520174780066
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0359519645567445
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0359519545058529
|
||
Iter. 12: Coupled cluster CCSD energy : -8.0359519707401859
|
||
Iter. 13: Coupled cluster CCSD energy : -8.0359519775555377
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.035951977556
|
||
Final 2-norm of the CC vector function: 1.40427996D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9831412079
|
||
|
||
Total RSTAR energy: -8.0250808635
|
||
|
||
Total CCSD energy: -8.0359519776
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
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 0.1213053384 3.3008861698
|
||
2 0.2244221381 6.1068370249
|
||
3 0.2400387939 6.5317878465
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.914646639160033
|
||
@@ 1 2 -7.811529839460732
|
||
@@ 1 3 -7.795913183640323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.6693 %
|
||
|
||
Double Excitation Contribution : 10.3307 %
|
||
|
||
||T1||/||T2|| : 2.9462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.886358 |
|
||
| 1 1 | 2 2 | 24 | | 0.218728 |
|
||
| 1 1 | 3 2 | 25 | | 0.226086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.120734 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.163112 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.139334 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.072851 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.143530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.189388
|
||
|
||
Printed all double excitations greater than 0.064283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1619 %
|
||
|
||
Double Excitation Contribution : 8.8381 %
|
||
|
||
||T1||/||T2|| : 3.2116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.785151 |
|
||
| 1 1 | 3 2 | 25 | | -0.531911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.086607 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.063789 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117285 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111911 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090806 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067385 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116744 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.060831 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190958
|
||
|
||
Printed all double excitations greater than 0.059458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0457 %
|
||
|
||
Double Excitation Contribution : 8.9543 %
|
||
|
||
||T1||/||T2|| : 3.1887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.329507 |
|
||
| 1 1 | 2 2 | 24 | | 0.473551 |
|
||
| 1 1 | 3 2 | 25 | | 0.742487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.116737 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071161 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.097137 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.083715 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080258 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.102739 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.059998 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.123790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.190836
|
||
|
||
Printed all double excitations greater than 0.059847
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
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 0.1065802214 2.9001953525
|
||
2 0.2025862565 5.5126524626
|
||
3 0.2348470959 6.3905145575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.929371756198319
|
||
@@ 1 2 -7.833365721007416
|
||
@@ 1 3 -7.801104881643084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0058 % / 1.3826 %
|
||
|
||
||T1||/||T2|| : 8.4276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876329 |
|
||
| 1 1 | 2 2 | 24 | | 0.344911 |
|
||
| 1 1 | 4 2 | 26 | | 0.231849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042017 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024801 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.048901 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029134 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.7029 %
|
||
|
||
||T1||/||T2|| : 7.5937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.240533 |
|
||
| 1 1 | 2 2 | 24 | | 0.741928 |
|
||
| 1 1 | 3 2 | 25 | | -0.531025 |
|
||
| 1 1 | 4 2 | 26 | | 0.202059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.065797 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038177 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031246 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028376 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028825 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049399 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029597 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198288
|
||
|
||
|
||
Printed all double excitations greater than 0.026112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8219 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 2.1755 %
|
||
|
||
||T1||/||T2|| : 6.7016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.366045 |
|
||
| 1 1 | 2 2 | 24 | | 0.253642 |
|
||
| 1 1 | 3 2 | 25 | | 0.701836 |
|
||
| 1 1 | 4 2 | 26 | | 0.480432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048157 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037370 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054093 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037202 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.054781 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.052876 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.197810
|
||
|
||
|
||
Printed all double excitations greater than 0.029517
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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 0.1579782335 4.2988064093
|
||
2 0.2445536736 6.6546439735
|
||
3 0.3223401632 8.7713220271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.877973744027864
|
||
@@ 2 2 -7.791398303909514
|
||
@@ 2 3 -7.713611814355593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3090 %
|
||
|
||
Double Excitation Contribution : 10.6910 %
|
||
|
||
||T1||/||T2|| : 2.8903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.809727 |
|
||
| 2 1 | 2 2 | 13 | | 0.457979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.115261 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126401 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.119653 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067460 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135306 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071992 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072452 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081294 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.078967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189007
|
||
|
||
Printed all double excitations greater than 0.065394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2484 %
|
||
|
||
Double Excitation Contribution : 9.7516 %
|
||
|
||
||T1||/||T2|| : 3.0422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.489252 |
|
||
| 2 1 | 2 2 | 13 | | 0.790687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076912 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077643 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.110407 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118189 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.120453 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063249 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1579 %
|
||
|
||
Double Excitation Contribution : 9.8421 %
|
||
|
||
||T1||/||T2|| : 3.0266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.932413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.115899 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.139688 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.130949 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090183 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.189903
|
||
|
||
Printed all double excitations greater than 0.062744
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1468752457 3.9966787427
|
||
2 0.2406764751 6.5491400334
|
||
3 0.3002317468 8.1697214131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.889076731818856
|
||
@@ 2 2 -7.795275502486485
|
||
@@ 2 3 -7.735720230796902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0051 % / 2.0645 %
|
||
|
||
||T1||/||T2|| : 6.8788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.794485 |
|
||
| 2 1 | 2 2 | 13 | | 0.515871 |
|
||
| 2 1 | 3 2 | 14 | | 0.257724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049510 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056018 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.050950 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030069 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061760 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030383 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032894 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033659 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.037852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.197920
|
||
|
||
|
||
Printed all double excitations greater than 0.028772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.3819 %
|
||
|
||
||T1||/||T2|| : 6.3966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.574214 |
|
||
| 2 1 | 2 2 | 13 | | 0.757243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038864 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046015 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038124 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049638 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049100 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.054829 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049319 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197600
|
||
|
||
|
||
Printed all double excitations greater than 0.030892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.1153 %
|
||
|
||
||T1||/||T2|| : 6.7974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | -0.288574 |
|
||
| 2 1 | 3 2 | 14 | | 0.928928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031219 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.060582 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061881 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053545 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197870
|
||
|
||
|
||
Printed all double excitations greater than 0.029110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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 0.1579782335 4.2988064093
|
||
2 0.2445536736 6.6546439735
|
||
3 0.3223401632 8.7713220271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.877973744027864
|
||
@@ 3 2 -7.791398303909513
|
||
@@ 3 3 -7.713611814355594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3090 %
|
||
|
||
Double Excitation Contribution : 10.6910 %
|
||
|
||
||T1||/||T2|| : 2.8903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.809727 |
|
||
| 3 1 | 2 2 | 13 | | 0.457979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.115261 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126401 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.119653 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067460 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135306 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.071992 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072452 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081294 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.078967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189007
|
||
|
||
Printed all double excitations greater than 0.065394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2484 %
|
||
|
||
Double Excitation Contribution : 9.7516 %
|
||
|
||
||T1||/||T2|| : 3.0422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.489252 |
|
||
| 3 1 | 2 2 | 13 | | 0.790687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.076912 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077643 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.110407 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118189 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.120453 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063249 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1579 %
|
||
|
||
Double Excitation Contribution : 9.8421 %
|
||
|
||
||T1||/||T2|| : 3.0266
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.932413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.115899 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.139688 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.130949 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090183 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.189903
|
||
|
||
Printed all double excitations greater than 0.062744
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1468752457 3.9966787427
|
||
2 0.2406764751 6.5491400334
|
||
3 0.3002317468 8.1697214131
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.889076731818857
|
||
@@ 3 2 -7.795275502486486
|
||
@@ 3 3 -7.735720230796905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9304 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0051 % / 2.0645 %
|
||
|
||
||T1||/||T2|| : 6.8788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.794485 |
|
||
| 3 1 | 2 2 | 13 | | 0.515871 |
|
||
| 3 1 | 3 2 | 14 | | 0.257724 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049510 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056018 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.050950 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030069 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061760 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030383 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.032894 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033659 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.037852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.197920
|
||
|
||
|
||
Printed all double excitations greater than 0.028772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 2.3819 %
|
||
|
||
||T1||/||T2|| : 6.3966
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.574214 |
|
||
| 3 1 | 2 2 | 13 | | 0.757243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038864 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046015 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038124 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049638 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049100 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.054829 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049319 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197600
|
||
|
||
|
||
Printed all double excitations greater than 0.030892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8816 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.1153 %
|
||
|
||
||T1||/||T2|| : 6.7974
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | -0.288574 |
|
||
| 3 1 | 3 2 | 14 | | 0.928928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031219 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.060582 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.061881 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053545 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197870
|
||
|
||
|
||
Printed all double excitations greater than 0.029110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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 0.3181194427 8.6564703787
|
||
2 0.5521045833 15.0235299406
|
||
3 0.6687318602 18.1971195814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.717832534903546
|
||
@@ 4 2 -7.483847394241538
|
||
@@ 4 3 -7.367220117352078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8719 %
|
||
|
||
Double Excitation Contribution : 10.1281 %
|
||
|
||
||T1||/||T2|| : 2.9788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.945135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.128109 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.141728 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135106 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076309 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154042 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.189602
|
||
|
||
Printed all double excitations greater than 0.063649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8063 %
|
||
|
||
Double Excitation Contribution : 99.1937 %
|
||
|
||
||T1||/||T2|| : 0.0902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 2 | 7 | | -0.088506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448065 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.369041 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.313635 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.369041 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.245848 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227983 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.313635 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9177
|
||
|
||
Printed all single excitations greater than 0.017959
|
||
|
||
Printed all double excitations greater than 0.199192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0438 %
|
||
|
||
Double Excitation Contribution : 97.9562 %
|
||
|
||
||T1||/||T2|| : 0.1444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | -0.040510 |
|
||
| 4 1 | 3 2 | 7 | | -0.136846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.530997 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.534525 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.325233 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.325236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8942
|
||
|
||
Printed all single excitations greater than 0.028592
|
||
|
||
Printed all double excitations greater than 0.197946
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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 0.3179664769 8.6523079696
|
||
2 0.5458496682 14.8533250429
|
||
3 0.6492044614 17.6657520301
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.717985500626861
|
||
@@ 4 2 -7.490102309331385
|
||
@@ 4 3 -7.386747516151321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5061 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 2.4910 %
|
||
|
||
||T1||/||T2|| : 6.2528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.984154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.065687 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.072905 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.068666 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039452 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.079972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197490
|
||
|
||
|
||
Printed all double excitations greater than 0.031584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0056 % / 99.9944 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453784 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.373711 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.329277 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.373711 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.256005 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244924 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.329277 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4470 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 99.5495 %
|
||
|
||
||T1||/||T2|| : 0.0670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.047540 |
|
||
| 4 1 | 3 2 | 7 | | 0.045918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.523798 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.377496 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.523798 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.377496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9155
|
||
|
||
|
||
Printed all single excitations greater than 0.013372
|
||
|
||
|
||
Printed all double excitations greater than 0.199552
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1532
|
||
Total number of amplitudes in ccsd : 1576
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0359519775555377
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0360135002455326
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0360255331460575
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0360323195732750
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0360342563021199
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0360341636355965
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0360340110858210
|
||
Iter. 7: Coupled cluster CC3 energy : -8.0360340398157497
|
||
Iter. 8: Coupled cluster CC3 energy : -8.0360340617640187
|
||
Iter. 9: Coupled cluster CC3 energy : -8.0360340636341761
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.036034063634
|
||
Final 2-norm of the CC vector function: 1.91801979D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9831412079
|
||
|
||
Total RSTAR energy: -8.0359519776
|
||
|
||
Total CC3 energy: -8.0360340636
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1576
|
||
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= 0.240039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1210387372 3.2936315814
|
||
2 0.2244228493 6.1068563791
|
||
3 0.2399304430 6.5288394691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.914995326466510
|
||
@@ 1 2 -7.811611214285859
|
||
@@ 1 3 -7.796103620598342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5201 %
|
||
|
||
Double Excitation Contribution : 10.4799 %
|
||
|
||
||T1||/||T2|| : 2.9227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.885233 |
|
||
| 1 1 | 2 2 | 24 | | 0.219183 |
|
||
| 1 1 | 3 2 | 25 | | 0.226583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.189230
|
||
|
||
Printed all double excitations greater than 0.064745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1060 %
|
||
|
||
Double Excitation Contribution : 8.8940 %
|
||
|
||
||T1||/||T2|| : 3.2005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.784964 |
|
||
| 1 1 | 3 2 | 25 | | -0.531612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190899
|
||
|
||
Printed all double excitations greater than 0.059646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9472 %
|
||
|
||
Double Excitation Contribution : 9.0528 %
|
||
|
||
||T1||/||T2|| : 3.1696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.330800 |
|
||
| 1 1 | 2 2 | 24 | | 0.472101 |
|
||
| 1 1 | 3 2 | 25 | | 0.742150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.117568 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071529 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098056 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.084245 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080459 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103494 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.060286 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.124261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.190732
|
||
|
||
Printed all double excitations greater than 0.060176
|
||
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= 0.239930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121039 3.293632
|
||
2 0.224423 6.106856
|
||
3 0.239930 6.528840
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.796103617303192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5201 %
|
||
|
||
Double Excitation Contribution : 10.4799 %
|
||
|
||
||T1||/||T2|| : 2.9227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.885233 |
|
||
| 1 1 | 2 2 | 24 | | 0.219183 |
|
||
| 1 1 | 3 2 | 25 | | 0.226583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.189230
|
||
|
||
Printed all double excitations greater than 0.064745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1060 %
|
||
|
||
Double Excitation Contribution : 8.8940 %
|
||
|
||
||T1||/||T2|| : 3.2005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.784964 |
|
||
| 1 1 | 3 2 | 25 | | -0.531612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190899
|
||
|
||
Printed all double excitations greater than 0.059646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9472 %
|
||
|
||
Double Excitation Contribution : 9.0528 %
|
||
|
||
||T1||/||T2|| : 3.1696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.330800 |
|
||
| 1 1 | 2 2 | 24 | | 0.472101 |
|
||
| 1 1 | 3 2 | 25 | | 0.742150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.117568 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.071529 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098056 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.084245 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.080459 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.103494 |
|
||
| 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.060286 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.124261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.190732
|
||
|
||
Printed all double excitations greater than 0.060176
|
||
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= 0.224423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121040 3.293655
|
||
2 0.224423 6.106859
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.811611116745794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5201 %
|
||
|
||
Double Excitation Contribution : 10.4799 %
|
||
|
||
||T1||/||T2|| : 2.9227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.885233 |
|
||
| 1 1 | 2 2 | 24 | | 0.219182 |
|
||
| 1 1 | 3 2 | 25 | | 0.226583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.189230
|
||
|
||
Printed all double excitations greater than 0.064745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1060 %
|
||
|
||
Double Excitation Contribution : 8.8940 %
|
||
|
||
||T1||/||T2|| : 3.2005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 24 | | 0.784964 |
|
||
| 1 1 | 3 2 | 25 | | -0.531612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.087210 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.064308 |
|
||
| 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.117837 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.111994 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091226 |
|
||
| 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.067621 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.116994 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.061115 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.083714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.190899
|
||
|
||
Printed all double excitations greater than 0.059646
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.121040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.121045 3.293807
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.914988890582260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5201 %
|
||
|
||
Double Excitation Contribution : 10.4799 %
|
||
|
||
||T1||/||T2|| : 2.9227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.885233 |
|
||
| 1 1 | 2 2 | 24 | | 0.219182 |
|
||
| 1 1 | 3 2 | 25 | | 0.226583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.121841 |
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.164444 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.140339 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.073417 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.144033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.189230
|
||
|
||
Printed all double excitations greater than 0.064745
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3108
|
||
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= 0.234847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1065328510 2.8989063382
|
||
2 0.2026031313 5.5131116474
|
||
3 0.2348131212 6.3895900584
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.929501212683128
|
||
@@ 1 2 -7.833430932352847
|
||
@@ 1 3 -7.801220942439439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.3988 %
|
||
|
||
||T1||/||T2|| : 8.3772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876282 |
|
||
| 1 1 | 2 2 | 24 | | 0.344777 |
|
||
| 1 1 | 4 2 | 26 | | 0.231427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 1.7194 %
|
||
|
||
||T1||/||T2|| : 7.5562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.239425 |
|
||
| 1 1 | 2 2 | 24 | | 0.741801 |
|
||
| 1 1 | 3 2 | 25 | | -0.531321 |
|
||
| 1 1 | 4 2 | 26 | | 0.202577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198271
|
||
|
||
|
||
Printed all double excitations greater than 0.026240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 2.1986 %
|
||
|
||
||T1||/||T2|| : 6.6654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.366473 |
|
||
| 1 1 | 2 2 | 24 | | 0.254303 |
|
||
| 1 1 | 3 2 | 25 | | 0.702102 |
|
||
| 1 1 | 4 2 | 26 | | 0.479312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048497 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037882 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054381 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037324 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.055134 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053131 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029674
|
||
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= 0.234813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106533 2.898906
|
||
2 0.202603 5.513112
|
||
3 0.234813 6.389590
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.801220942844709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.3988 %
|
||
|
||
||T1||/||T2|| : 8.3772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876282 |
|
||
| 1 1 | 2 2 | 24 | | 0.344777 |
|
||
| 1 1 | 4 2 | 26 | | 0.231427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 1.7194 %
|
||
|
||
||T1||/||T2|| : 7.5562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.239425 |
|
||
| 1 1 | 2 2 | 24 | | 0.741801 |
|
||
| 1 1 | 3 2 | 25 | | -0.531321 |
|
||
| 1 1 | 4 2 | 26 | | 0.202577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198271
|
||
|
||
|
||
Printed all double excitations greater than 0.026240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 2.1986 %
|
||
|
||
||T1||/||T2|| : 6.6654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.366473 |
|
||
| 1 1 | 2 2 | 24 | | 0.254303 |
|
||
| 1 1 | 3 2 | 25 | | 0.702102 |
|
||
| 1 1 | 4 2 | 26 | | 0.479312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.048497 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.037882 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.054381 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.037324 |
|
||
| 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.055134 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.053131 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.055526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029674
|
||
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= 0.202603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106533 2.898898
|
||
2 0.202603 5.513100
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.833431358346134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.3988 %
|
||
|
||
||T1||/||T2|| : 8.3772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876282 |
|
||
| 1 1 | 2 2 | 24 | | 0.344777 |
|
||
| 1 1 | 4 2 | 26 | | 0.231426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 1.7194 %
|
||
|
||
||T1||/||T2|| : 7.5562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | -0.239425 |
|
||
| 1 1 | 2 2 | 24 | | 0.741801 |
|
||
| 1 1 | 3 2 | 25 | | -0.531320 |
|
||
| 1 1 | 4 2 | 26 | | 0.202577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.066216 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.038467 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031454 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.028471 |
|
||
| 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.028899 |
|
||
| 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.049463 |
|
||
| 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.029822 |
|
||
| 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.039552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.198271
|
||
|
||
|
||
Printed all double excitations greater than 0.026240
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.106533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.106532 2.898873
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.929502441894482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 1.3988 %
|
||
|
||
||T1||/||T2|| : 8.3772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 23 | | 0.876282 |
|
||
| 1 1 | 2 2 | 24 | | 0.344777 |
|
||
| 1 1 | 4 2 | 26 | | 0.231426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042265 |
|
||
| 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024969 |
|
||
| 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.049265 |
|
||
| 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.029232 |
|
||
| 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.066560 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198590
|
||
|
||
|
||
Printed all double excitations greater than 0.023706
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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= 0.322340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1578470541 4.2952368353
|
||
2 0.2444621021 6.6521521849
|
||
3 0.3223159271 8.7706625297
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.878187009541331
|
||
@@ 2 2 -7.791571961537130
|
||
@@ 2 3 -7.713718136519909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2006 %
|
||
|
||
Double Excitation Contribution : 10.7994 %
|
||
|
||
||T1||/||T2|| : 2.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.808660 |
|
||
| 2 1 | 2 2 | 13 | | 0.458596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1557 %
|
||
|
||
Double Excitation Contribution : 9.8443 %
|
||
|
||
||T1||/||T2|| : 3.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.490213 |
|
||
| 2 1 | 2 2 | 13 | | 0.789471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.189901
|
||
|
||
Printed all double excitations greater than 0.062751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0785 %
|
||
|
||
Double Excitation Contribution : 9.9215 %
|
||
|
||
||T1||/||T2|| : 3.0132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.932056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.189819
|
||
|
||
Printed all double excitations greater than 0.062997
|
||
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= 0.322316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157847 4.295237
|
||
2 0.244462 6.652152
|
||
3 0.322316 8.770663
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.713718136072971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2006 %
|
||
|
||
Double Excitation Contribution : 10.7994 %
|
||
|
||
||T1||/||T2|| : 2.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.808661 |
|
||
| 2 1 | 2 2 | 13 | | 0.458596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1557 %
|
||
|
||
Double Excitation Contribution : 9.8443 %
|
||
|
||
||T1||/||T2|| : 3.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.490213 |
|
||
| 2 1 | 2 2 | 13 | | 0.789471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.189901
|
||
|
||
Printed all double excitations greater than 0.062751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0785 %
|
||
|
||
Double Excitation Contribution : 9.9215 %
|
||
|
||
||T1||/||T2|| : 3.0132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 14 | | 0.932056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 |
|
||
| 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.189819
|
||
|
||
Printed all double excitations greater than 0.062997
|
||
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= 0.244462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157850 4.295323
|
||
2 0.244465 6.652218
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.791569527773339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2007 %
|
||
|
||
Double Excitation Contribution : 10.7993 %
|
||
|
||
||T1||/||T2|| : 2.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.808671 |
|
||
| 2 1 | 2 2 | 13 | | 0.458580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1557 %
|
||
|
||
Double Excitation Contribution : 9.8443 %
|
||
|
||
||T1||/||T2|| : 3.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.490197 |
|
||
| 2 1 | 2 2 | 13 | | 0.789480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077335 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077934 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111314 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118781 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121068 |
|
||
| 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063510 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.189901
|
||
|
||
Printed all double excitations greater than 0.062751
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157854 4.295415
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.878180478332227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2007 %
|
||
|
||
Double Excitation Contribution : 10.7993 %
|
||
|
||
||T1||/||T2|| : 2.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.808671 |
|
||
| 2 1 | 2 2 | 13 | | 0.458580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065725
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.300232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1468074613 3.9948342351
|
||
2 0.2406291301 6.5478517119
|
||
3 0.3002056455 8.1690111621
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.889226602303852
|
||
@@ 2 2 -7.795404933512199
|
||
@@ 2 3 -7.735828418119916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.794047 |
|
||
| 2 1 | 2 2 | 13 | | 0.516324 |
|
||
| 2 1 | 3 2 | 14 | | 0.257535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
|
||
|
||
||T1||/||T2|| : 6.3641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.574731 |
|
||
| 2 1 | 2 2 | 13 | | 0.756801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197576
|
||
|
||
|
||
Printed all double excitations greater than 0.031045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 2.1378 %
|
||
|
||
||T1||/||T2|| : 6.7604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | -0.287639 |
|
||
| 2 1 | 3 2 | 14 | | 0.929099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
|
||
Printed all double excitations greater than 0.029265
|
||
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= 0.300206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146807 3.994834
|
||
2 0.240629 6.547852
|
||
3 0.300206 8.169011
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.735828418490678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.794047 |
|
||
| 2 1 | 2 2 | 13 | | 0.516324 |
|
||
| 2 1 | 3 2 | 14 | | 0.257535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
|
||
|
||
||T1||/||T2|| : 6.3641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.574731 |
|
||
| 2 1 | 2 2 | 13 | | 0.756801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197576
|
||
|
||
|
||
Printed all double excitations greater than 0.031045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 2.1378 %
|
||
|
||
||T1||/||T2|| : 6.7604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 13 | | -0.287639 |
|
||
| 2 1 | 3 2 | 14 | | 0.929099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 |
|
||
| 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 |
|
||
| 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 |
|
||
| 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 |
|
||
| 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
|
||
Printed all double excitations greater than 0.029265
|
||
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= 0.240629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146807 3.994823
|
||
2 0.240628 6.547834
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.795405592758739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.794051 |
|
||
| 2 1 | 2 2 | 13 | | 0.516320 |
|
||
| 2 1 | 3 2 | 14 | | 0.257534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
|
||
|
||
||T1||/||T2|| : 6.3641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | -0.574727 |
|
||
| 2 1 | 2 2 | 13 | | 0.756804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038311 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049782 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197576
|
||
|
||
|
||
Printed all double excitations greater than 0.031045
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146806 3.994807
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.889227599934929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 12 | | 0.794051 |
|
||
| 2 1 | 2 2 | 13 | | 0.516320 |
|
||
| 2 1 | 3 2 | 14 | | 0.257534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
|
||
| 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
|
||
| 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
|
||
| 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
|
||
| 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
|
||
| 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
|
||
| 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1166
|
||
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= 0.322340
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1578470541 4.2952368353
|
||
2 0.2444621021 6.6521521849
|
||
3 0.3223159271 8.7706625297
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.878187009541330
|
||
@@ 3 2 -7.791571961537128
|
||
@@ 3 3 -7.713718136519910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2006 %
|
||
|
||
Double Excitation Contribution : 10.7994 %
|
||
|
||
||T1||/||T2|| : 2.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.808660 |
|
||
| 3 1 | 2 2 | 13 | | 0.458596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1557 %
|
||
|
||
Double Excitation Contribution : 9.8443 %
|
||
|
||
||T1||/||T2|| : 3.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.490213 |
|
||
| 3 1 | 2 2 | 13 | | 0.789471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.189901
|
||
|
||
Printed all double excitations greater than 0.062751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0785 %
|
||
|
||
Double Excitation Contribution : 9.9215 %
|
||
|
||
||T1||/||T2|| : 3.0132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.932056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.189819
|
||
|
||
Printed all double excitations greater than 0.062997
|
||
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= 0.322316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157847 4.295237
|
||
2 0.244462 6.652152
|
||
3 0.322316 8.770663
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.713718136072971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2006 %
|
||
|
||
Double Excitation Contribution : 10.7994 %
|
||
|
||
||T1||/||T2|| : 2.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.808661 |
|
||
| 3 1 | 2 2 | 13 | | 0.458596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116132 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126989 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120214 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135581 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072796 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073087 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081953 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1557 %
|
||
|
||
Double Excitation Contribution : 9.8443 %
|
||
|
||
||T1||/||T2|| : 3.0263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.490213 |
|
||
| 3 1 | 2 2 | 13 | | 0.789471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077337 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077936 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111312 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118780 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121066 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063509 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.189901
|
||
|
||
Printed all double excitations greater than 0.062751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0785 %
|
||
|
||
Double Excitation Contribution : 9.9215 %
|
||
|
||
||T1||/||T2|| : 3.0132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 14 | | 0.932056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.116809 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.140385 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.131590 |
|
||
| 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.090504 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.153795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.189819
|
||
|
||
Printed all double excitations greater than 0.062997
|
||
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= 0.244462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157850 4.295323
|
||
2 0.244465 6.652218
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.791569527773337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2007 %
|
||
|
||
Double Excitation Contribution : 10.7993 %
|
||
|
||
||T1||/||T2|| : 2.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.808671 |
|
||
| 3 1 | 2 2 | 13 | | 0.458580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1557 %
|
||
|
||
Double Excitation Contribution : 9.8443 %
|
||
|
||
||T1||/||T2|| : 3.0262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.490197 |
|
||
| 3 1 | 2 2 | 13 | | 0.789480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077335 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.077934 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.111314 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.118781 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.121068 |
|
||
| 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063510 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.132835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.189901
|
||
|
||
Printed all double excitations greater than 0.062751
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157850
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157854 4.295415
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.878180478332226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2007 %
|
||
|
||
Double Excitation Contribution : 10.7993 %
|
||
|
||
||T1||/||T2|| : 2.8740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.808671 |
|
||
| 3 1 | 2 2 | 13 | | 0.458580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.116134 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.126991 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.120215 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.067701 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.135582 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072794 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.073084 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.081950 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.079434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.188892
|
||
|
||
Printed all double excitations greater than 0.065725
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.300232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1468074613 3.9948342351
|
||
2 0.2406291301 6.5478517119
|
||
3 0.3002056455 8.1690111621
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.889226602303851
|
||
@@ 3 2 -7.795404933512198
|
||
@@ 3 3 -7.735828418119916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.794047 |
|
||
| 3 1 | 2 2 | 13 | | 0.516324 |
|
||
| 3 1 | 3 2 | 14 | | 0.257535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
|
||
|
||
||T1||/||T2|| : 6.3641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.574731 |
|
||
| 3 1 | 2 2 | 13 | | 0.756801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197576
|
||
|
||
|
||
Printed all double excitations greater than 0.031045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 2.1378 %
|
||
|
||
||T1||/||T2|| : 6.7604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | -0.287639 |
|
||
| 3 1 | 3 2 | 14 | | 0.929099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
|
||
Printed all double excitations greater than 0.029265
|
||
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= 0.300206
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146807 3.994834
|
||
2 0.240629 6.547852
|
||
3 0.300206 8.169011
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.735828418490678
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.794047 |
|
||
| 3 1 | 2 2 | 13 | | 0.516324 |
|
||
| 3 1 | 3 2 | 14 | | 0.257535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
|
||
|
||
||T1||/||T2|| : 6.3641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.574731 |
|
||
| 3 1 | 2 2 | 13 | | 0.756801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038312 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049783 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197576
|
||
|
||
|
||
Printed all double excitations greater than 0.031045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1690 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 2.1378 %
|
||
|
||
||T1||/||T2|| : 6.7604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 13 | | -0.287639 |
|
||
| 3 1 | 3 2 | 14 | | 0.929099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031334 |
|
||
| 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.061074 |
|
||
| 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.062221 |
|
||
| 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.053820 |
|
||
| 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.063693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.197847
|
||
|
||
|
||
Printed all double excitations greater than 0.029265
|
||
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= 0.240629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146807 3.994823
|
||
2 0.240628 6.547834
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.795405592758738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.794051 |
|
||
| 3 1 | 2 2 | 13 | | 0.516320 |
|
||
| 3 1 | 3 2 | 14 | | 0.257534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0040 % / 2.4055 %
|
||
|
||
||T1||/||T2|| : 6.3641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | -0.574727 |
|
||
| 3 1 | 2 2 | 13 | | 0.756804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039174 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.046251 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038311 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049782 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.049536 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.055163 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.049615 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.058372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.197576
|
||
|
||
|
||
Printed all double excitations greater than 0.031045
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146806 3.994807
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.889227599934929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9073 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 2.0873 %
|
||
|
||
||T1||/||T2|| : 6.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 12 | | 0.794051 |
|
||
| 3 1 | 2 2 | 13 | | 0.516320 |
|
||
| 3 1 | 3 2 | 14 | | 0.257534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.049930 |
|
||
| 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.056327 |
|
||
| 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.051228 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.030196 |
|
||
| 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.061924 |
|
||
| 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.030736 |
|
||
| 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.033185 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.033939 |
|
||
| 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.038058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.197896
|
||
|
||
|
||
Printed all double excitations greater than 0.028932
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 844
|
||
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= 0.668732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3180702978 8.6551330806
|
||
2 0.5496637485 14.9571114478
|
||
3 0.6663773521 18.1330501580
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.717963765784948
|
||
@@ 4 2 -7.486370315093803
|
||
@@ 4 3 -7.369656711490809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7811 %
|
||
|
||
Double Excitation Contribution : 10.2189 %
|
||
|
||
||T1||/||T2|| : 2.9641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.944650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129122 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142466 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135734 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.189506
|
||
|
||
Printed all double excitations greater than 0.063934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7853 %
|
||
|
||
Double Excitation Contribution : 99.2147 %
|
||
|
||
||T1||/||T2|| : 0.0890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 2 | 7 | | -0.087270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448499 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370419 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311910 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370419 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247346 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227673 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311910 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9179
|
||
|
||
Printed all single excitations greater than 0.017723
|
||
|
||
Printed all double excitations greater than 0.199213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9496 %
|
||
|
||
Double Excitation Contribution : 98.0504 %
|
||
|
||
||T1||/||T2|| : 0.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | -0.039799 |
|
||
| 4 1 | 3 2 | 7 | | -0.133596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.531428 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.537474 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.323835 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.323839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8947
|
||
|
||
Printed all single excitations greater than 0.027926
|
||
|
||
Printed all double excitations greater than 0.198041
|
||
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= 0.666377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318070 8.655135
|
||
2 0.549665 14.957152
|
||
3 0.666379 18.133090
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.369655257927426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7811 %
|
||
|
||
Double Excitation Contribution : 10.2189 %
|
||
|
||
||T1||/||T2|| : 2.9641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.944650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129122 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142466 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135734 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.189506
|
||
|
||
Printed all double excitations greater than 0.063934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7853 %
|
||
|
||
Double Excitation Contribution : 99.2147 %
|
||
|
||
||T1||/||T2|| : 0.0890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 2 | 7 | | -0.087270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448499 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370419 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311910 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370419 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247346 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227673 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311910 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9179
|
||
|
||
Printed all single excitations greater than 0.017723
|
||
|
||
Printed all double excitations greater than 0.199213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9496 %
|
||
|
||
Double Excitation Contribution : 98.0504 %
|
||
|
||
||T1||/||T2|| : 0.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | -0.039799 |
|
||
| 4 1 | 3 2 | 7 | | -0.133596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.531428 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.537474 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.323835 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.323839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8947
|
||
|
||
Printed all single excitations greater than 0.027926
|
||
|
||
Printed all double excitations greater than 0.198041
|
||
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= 0.549665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318073 8.655217
|
||
2 0.549738 14.959119
|
||
|
||
Converged root to diff. -0.000072 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.486296521286662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7811 %
|
||
|
||
Double Excitation Contribution : 10.2189 %
|
||
|
||
||T1||/||T2|| : 2.9641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.944650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129124 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142467 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135735 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076637 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.189506
|
||
|
||
Printed all double excitations greater than 0.063934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7858 %
|
||
|
||
Double Excitation Contribution : 99.2142 %
|
||
|
||
||T1||/||T2|| : 0.0890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 2 | 7 | | -0.087299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.448491 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.370399 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.311936 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.370398 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.247336 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.227678 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.311936 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.227678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9179
|
||
|
||
Printed all single excitations greater than 0.017729
|
||
|
||
Printed all double excitations greater than 0.199213
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318073
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318079 8.655369
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.717955081353477
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7870 %
|
||
|
||
Double Excitation Contribution : 10.2130 %
|
||
|
||
||T1||/||T2|| : 2.9650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.944682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.129053 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.142410 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.135699 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.076614 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.154431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.189512
|
||
|
||
Printed all double excitations greater than 0.063916
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1680
|
||
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= 0.649204
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3179438612 8.6516925653
|
||
2 0.5433239193 14.7845959187
|
||
3 0.6468277740 17.6010790747
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.718090202398131
|
||
@@ 4 2 -7.492710144328039
|
||
@@ 4 3 -7.389206289682885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.5163 %
|
||
|
||
||T1||/||T2|| : 6.2203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.984022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197465
|
||
|
||
|
||
Printed all double excitations greater than 0.031745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 99.9945 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453958 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375111 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327359 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375111 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257937 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244666 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327359 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 99.5620 %
|
||
|
||
||T1||/||T2|| : 0.0661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.047204 |
|
||
| 4 1 | 3 2 | 7 | | 0.044970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.526239 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.373298 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.526239 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.373298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9148
|
||
|
||
|
||
Printed all single excitations greater than 0.013183
|
||
|
||
|
||
Printed all double excitations greater than 0.199565
|
||
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= 0.646828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317944 8.651691
|
||
2 0.543325 14.784639
|
||
3 0.646829 17.601119
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.389204809272704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.5163 %
|
||
|
||
||T1||/||T2|| : 6.2203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.984022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197465
|
||
|
||
|
||
Printed all double excitations greater than 0.031745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 99.9945 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453958 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375111 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327359 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375111 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257937 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244666 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327359 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 99.5620 %
|
||
|
||
||T1||/||T2|| : 0.0661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 6 | | 0.047204 |
|
||
| 4 1 | 3 2 | 7 | | 0.044970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.526239 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.373298 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.526239 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.373298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9148
|
||
|
||
|
||
Printed all single excitations greater than 0.013183
|
||
|
||
|
||
Printed all double excitations greater than 0.199565
|
||
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= 0.543325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317942 8.651638
|
||
2 0.543392 14.786452
|
||
|
||
Converged root to diff. -0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.492641921495196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.5163 %
|
||
|
||
||T1||/||T2|| : 6.2203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.984022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197465
|
||
|
||
|
||
Printed all double excitations greater than 0.031745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 99.9945 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.453942 |
|
||
| 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.375092 |
|
||
| 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.327381 |
|
||
| 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.375092 |
|
||
| 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.257933 |
|
||
| 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.244678 |
|
||
| 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.327381 |
|
||
| 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.244678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317938 8.651533
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.718096057653650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.5163 %
|
||
|
||
||T1||/||T2|| : 6.2203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 5 | | 0.984022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.066288 |
|
||
| 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.073347 |
|
||
| 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.069062 |
|
||
| 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.039631 |
|
||
| 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.080221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197465
|
||
|
||
|
||
Printed all double excitations greater than 0.031745
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9831412079
|
||
Total MP2 energy: -8.0248967193
|
||
Total CC2 energy: -8.0250808635
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1303743 | 3.54766 | 28613.848 | 95.42 |
|
||
| ^1A1 | 2 | 0.2324555 | 6.32544 | 51018.079 | 96.33 |
|
||
| ^1A1 | 3 | 0.2462476 | 6.70074 | 54045.101 | 95.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1096573 | 2.98393 | 24066.997 | 99.47 |
|
||
| ^3A1 | 2 | 0.2055691 | 5.59382 | 45117.199 | 99.27 |
|
||
| ^3A1 | 3 | 0.2398038 | 6.52539 | 52630.854 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1668496 | 4.54021 | 36619.259 | 94.82 |
|
||
| ^1B1 | 2 | 0.2515802 | 6.84585 | 55215.479 | 95.20 |
|
||
| ^1B1 | 3 | 0.3315403 | 9.02167 | 72764.674 | 95.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1535323 | 4.17783 | 33696.442 | 99.32 |
|
||
| ^3B1 | 2 | 0.2467888 | 6.71546 | 54163.877 | 98.94 |
|
||
| ^3B1 | 3 | 0.3063331 | 8.33575 | 67232.337 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1668496 | 4.54021 | 36619.259 | 94.82 |
|
||
| ^1B2 | 2 | 0.2515802 | 6.84585 | 55215.479 | 95.20 |
|
||
| ^1B2 | 3 | 0.3315403 | 9.02167 | 72764.674 | 95.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1535323 | 4.17783 | 33696.442 | 99.32 |
|
||
| ^3B2 | 2 | 0.2467888 | 6.71546 | 54163.877 | 98.94 |
|
||
| ^3B2 | 3 | 0.3063331 | 8.33575 | 67232.337 | 99.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3261192 | 8.87415 | 71574.886 | 95.01 |
|
||
| ^1A2 | 2 | 0.6459295 | 17.57664 | 141765.132 | 0.09 |
|
||
| ^1A2 | 3 | 0.7306064 | 19.88081 | 160349.579 | 2.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3272397 | 8.90465 | 71820.811 | 99.12 |
|
||
| ^3A2 | 2 | 0.6456055 | 17.56782 | 141694.028 | 0.00 |
|
||
| ^3A2 | 3 | 0.7308808 | 19.88828 | 160409.797 | 1.53 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8947065776
|
||
2 ^1A1 -7.7926253880
|
||
3 ^1A1 -7.7788332640
|
||
1 ^3A1 -7.9154235545
|
||
2 ^3A1 -7.8195117776
|
||
3 ^3A1 -7.7852770443
|
||
1 ^1B1 -7.8582312403
|
||
2 ^1B1 -7.7735006286
|
||
3 ^1B1 -7.6935406116
|
||
1 ^3B1 -7.8715485776
|
||
2 ^3B1 -7.7782920808
|
||
3 ^3B1 -7.7187477951
|
||
1 ^1B2 -7.8582312403
|
||
2 ^1B2 -7.7735006286
|
||
3 ^1B2 -7.6935406116
|
||
1 ^3B2 -7.8715485776
|
||
2 ^3B2 -7.7782920808
|
||
3 ^3B2 -7.7187477951
|
||
1 ^1A2 -7.6989616861
|
||
2 ^1A2 -7.3791513911
|
||
3 ^1A2 -7.2944744170
|
||
1 ^3A2 -7.6978411662
|
||
2 ^3A2 -7.3794753619
|
||
3 ^3A2 -7.2942000454
|
||
|
||
|
||
Total SCF energy: -7.9831412079
|
||
Total RSTAR energy: -8.0250808635
|
||
Total CCSD energy: -8.0359519776
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1213053 | 3.30089 | 26623.444 | 89.67 |
|
||
| ^1A1 | 2 | 0.2244221 | 6.10684 | 49254.966 | 91.16 |
|
||
| ^1A1 | 3 | 0.2400388 | 6.53179 | 52682.425 | 91.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1065802 | 2.90020 | 23391.655 | 98.61 |
|
||
| ^3A1 | 2 | 0.2025863 | 5.51265 | 44462.544 | 98.30 |
|
||
| ^3A1 | 3 | 0.2348471 | 6.39051 | 51542.979 | 97.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1579782 | 4.29881 | 34672.214 | 89.31 |
|
||
| ^1B1 | 2 | 0.2445537 | 6.65464 | 53673.327 | 90.25 |
|
||
| ^1B1 | 3 | 0.3223402 | 8.77132 | 70745.488 | 90.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1468752 | 3.99668 | 32235.390 | 97.93 |
|
||
| ^3B1 | 2 | 0.2406765 | 6.54914 | 52822.380 | 97.61 |
|
||
| ^3B1 | 3 | 0.3002317 | 8.16972 | 65893.251 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1579782 | 4.29881 | 34672.214 | 89.31 |
|
||
| ^1B2 | 2 | 0.2445537 | 6.65464 | 53673.327 | 90.25 |
|
||
| ^1B2 | 3 | 0.3223402 | 8.77132 | 70745.488 | 90.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1468752 | 3.99668 | 32235.390 | 97.93 |
|
||
| ^3B2 | 2 | 0.2406765 | 6.54914 | 52822.380 | 97.61 |
|
||
| ^3B2 | 3 | 0.3002317 | 8.16972 | 65893.251 | 97.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3181194 | 8.65647 | 69819.147 | 89.87 |
|
||
| ^1A2 | 2 | 0.5521046 | 15.02353 | 121172.949 | 0.81 |
|
||
| ^1A2 | 3 | 0.6687319 | 18.19712 | 146769.677 | 2.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3179665 | 8.65231 | 69785.575 | 97.51 |
|
||
| ^3A2 | 2 | 0.5458497 | 14.85333 | 119800.154 | 0.00 |
|
||
| ^3A2 | 3 | 0.6492045 | 17.66575 | 142483.909 | 0.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.9146466392
|
||
2 ^1A1 -7.8115298395
|
||
3 ^1A1 -7.7959131836
|
||
1 ^3A1 -7.9293717562
|
||
2 ^3A1 -7.8333657210
|
||
3 ^3A1 -7.8011048816
|
||
1 ^1B1 -7.8779737440
|
||
2 ^1B1 -7.7913983039
|
||
3 ^1B1 -7.7136118144
|
||
1 ^3B1 -7.8890767318
|
||
2 ^3B1 -7.7952755025
|
||
3 ^3B1 -7.7357202308
|
||
1 ^1B2 -7.8779737440
|
||
2 ^1B2 -7.7913983039
|
||
3 ^1B2 -7.7136118144
|
||
1 ^3B2 -7.8890767318
|
||
2 ^3B2 -7.7952755025
|
||
3 ^3B2 -7.7357202308
|
||
1 ^1A2 -7.7178325349
|
||
2 ^1A2 -7.4838473942
|
||
3 ^1A2 -7.3672201174
|
||
1 ^3A2 -7.7179855006
|
||
2 ^3A2 -7.4901023093
|
||
3 ^3A2 -7.3867475162
|
||
|
||
|
||
Total SCF energy: -7.9831412079
|
||
Total RSTAR energy: -8.0359519776
|
||
Total CC3 energy: -8.0360340636
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1210452 | 3.29381 | 26566.344 | 89.52 |
|
||
| ^1A1 | 2 | 0.2244229 | 6.10686 | 49255.143 | 91.11 |
|
||
| ^1A1 | 3 | 0.2399304 | 6.52884 | 52658.646 | 90.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1065316 | 2.89887 | 23380.988 | 98.60 |
|
||
| ^3A1 | 2 | 0.2026027 | 5.51310 | 44466.154 | 98.28 |
|
||
| ^3A1 | 3 | 0.2348131 | 6.38959 | 51535.523 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1578536 | 4.29541 | 34644.857 | 89.20 |
|
||
| ^1B1 | 2 | 0.2444645 | 6.65222 | 53653.763 | 90.16 |
|
||
| ^1B1 | 3 | 0.3223159 | 8.77066 | 70740.169 | 90.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1468065 | 3.99481 | 32220.294 | 97.91 |
|
||
| ^3B1 | 2 | 0.2406285 | 6.54783 | 52811.844 | 97.59 |
|
||
| ^3B1 | 3 | 0.3002056 | 8.16901 | 65887.523 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1578536 | 4.29541 | 34644.857 | 89.20 |
|
||
| ^1B2 | 2 | 0.2444645 | 6.65222 | 53653.763 | 90.16 |
|
||
| ^1B2 | 3 | 0.3223159 | 8.77066 | 70740.169 | 90.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1468065 | 3.99481 | 32220.294 | 97.91 |
|
||
| ^3B2 | 2 | 0.2406285 | 6.54783 | 52811.844 | 97.59 |
|
||
| ^3B2 | 3 | 0.3002056 | 8.16901 | 65887.523 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3180790 | 8.65537 | 69810.267 | 89.79 |
|
||
| ^1A2 | 2 | 0.5497375 | 14.95912 | 120653.443 | 0.79 |
|
||
| ^1A2 | 3 | 0.6663788 | 18.13309 | 146253.241 | 1.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3179380 | 8.65153 | 69779.326 | 97.48 |
|
||
| ^3A2 | 2 | 0.5433921 | 14.78645 | 119260.789 | 0.00 |
|
||
| ^3A2 | 3 | 0.6468293 | 17.60112 | 141962.611 | 0.43 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.9149888906
|
||
2 ^1A1 -7.8116111167
|
||
3 ^1A1 -7.7961036173
|
||
1 ^3A1 -7.9295024419
|
||
2 ^3A1 -7.8334313583
|
||
3 ^3A1 -7.8012209428
|
||
1 ^1B1 -7.8781804783
|
||
2 ^1B1 -7.7915695278
|
||
3 ^1B1 -7.7137181361
|
||
1 ^3B1 -7.8892275999
|
||
2 ^3B1 -7.7954055928
|
||
3 ^3B1 -7.7358284185
|
||
1 ^1B2 -7.8781804783
|
||
2 ^1B2 -7.7915695278
|
||
3 ^1B2 -7.7137181361
|
||
1 ^3B2 -7.8892275999
|
||
2 ^3B2 -7.7954055928
|
||
3 ^3B2 -7.7358284185
|
||
1 ^1A2 -7.7179550814
|
||
2 ^1A2 -7.4862965213
|
||
3 ^1A2 -7.3696552579
|
||
1 ^3A2 -7.7180960577
|
||
2 ^3A2 -7.4926419215
|
||
3 ^3A2 -7.3892048093
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 604.979 101.020
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:04 2019
|
||
Host name : nazare066.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 10 minutes 6 seconds
|
||
Total wall time used in DALTON: 1 minute 41 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:04 2019
|
||
Host name : nazare066.cluster
|